CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'
1	2	no	D3	¹A₁

Conformer 1 (D3H)

Jump to S1C2

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-345.367194
Energy at 298.15K	-345.384348
Nuclear repulsion energy	423.391738

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3043	2953	0.00
2	A₁'	1489	1445	0.00
3	A₁'	1342	1302	0.00
4	A₁'	964	935	0.00
5	A₁'	810	786	0.00
6	A₁'	606	588	0.00
7	A₁"	3065	2974	0.00
8	A₁"	1253	1216	0.00
9	A₁"	1018	988	0.00
10	A₁"	87	84	0.00
11	A₂'	3086	2995	0.00
12	A₂'	1183	1148	0.00
13	A₂'	810	786	0.00
14	A₂"	3029	2940	106.50
15	A₂"	1486	1442	6.62
16	A₂"	1361	1321	4.83
17	A₂"	990	960	21.66
18	A₂"	763	741	63.96
19	E'	3094	3002	103.57
19	E'	3094	3002	103.55
20	E'	3035	2945	127.29
20	E'	3035	2945	127.31
21	E'	1480	1436	10.54
21	E'	1480	1436	10.51
22	E'	1342	1302	10.17
22	E'	1342	1302	10.19
23	E'	1310	1272	0.09
23	E'	1310	1272	0.09
24	E'	1076	1044	42.63
24	E'	1076	1044	42.64
25	E'	894	868	4.53
25	E'	894	868	4.53
26	E'	828	804	3.89
26	E'	828	804	3.89
27	E'	427	415	0.00
27	E'	427	415	0.00
28	E"	3069	2978	0.00
28	E"	3069	2978	0.00
29	E"	3026	2937	0.00
29	E"	3026	2937	0.00
30	E"	1473	1429	0.00
30	E"	1473	1429	0.00
31	E"	1328	1288	0.00
31	E"	1328	1288	0.00
32	E"	1309	1270	0.00
32	E"	1309	1270	0.00
33	E"	1199	1164	0.00
33	E"	1199	1164	0.00
34	E"	1036	1005	0.00
34	E"	1036	1005	0.00
35	E"	585	568	0.00
35	E"	585	568	0.00
36	E"	338	328	0.00
36	E"	338	328	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40040.3 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 38855.1 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVDZ

A	B	C
0.08822	0.08304	0.08304

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.287
N2	0.000	0.000	-1.287
C3	0.000	1.385	0.783
C4	1.200	-0.693	0.783
C5	-1.200	-0.693	0.783
C6	0.000	1.385	-0.783
C7	-1.200	-0.693	-0.783
C8	1.200	-0.693	-0.783
H9	0.887	1.895	1.185
H10	-0.887	1.895	1.185
H11	1.197	-1.716	1.185
H12	2.084	-0.179	1.185
H13	-2.084	-0.179	1.185
H14	-1.197	-1.716	1.185
H15	-0.887	1.895	-1.185
H16	0.887	1.895	-1.185
H17	-1.197	-1.716	-1.185
H18	-2.084	-0.179	-1.185
H19	2.084	-0.179	-1.185
H20	1.197	-1.716	-1.185

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.5735	1.4741	1.4741	1.4741	2.4903	2.4903	2.4903	2.0944	2.0944	2.0944	2.0944	2.0944	2.0944	3.2385	3.2385	3.2385	3.2385	3.2385	3.2385
N2	2.5735		2.4903	2.4903	2.4903	1.4741	1.4741	1.4741	3.2385	3.2385	3.2385	3.2385	3.2385	3.2385	2.0944	2.0944	2.0944	2.0944	2.0944	2.0944
C3	1.4741	2.4903		2.3993	2.3993	1.5654	2.8648	2.8648	1.0994	1.0994	3.3482	2.6368	2.6368	3.3482	2.2181	2.2181	3.8628	3.2656	3.2656	3.8628
C4	1.4741	2.4903	2.3993		2.3993	2.8648	2.8648	1.5654	2.6368	3.3482	1.0994	1.0994	3.3482	2.6368	3.8628	3.2656	3.2656	3.8628	2.2181	2.2181
C5	1.4741	2.4903	2.3993	2.3993		2.8648	1.5654	2.8648	3.3482	2.6368	2.6368	3.3482	1.0994	1.0994	3.2656	3.8628	2.2181	2.2181	3.8628	3.2656
C6	2.4903	1.4741	1.5654	2.8648	2.8648		2.3993	2.3993	2.2181	2.2181	3.8628	3.2656	3.2656	3.8628	1.0994	1.0994	3.3482	2.6368	2.6368	3.3482
C7	2.4903	1.4741	2.8648	2.8648	1.5654	2.3993		2.3993	3.8628	3.2656	3.2656	3.8628	2.2181	2.2181	2.6368	3.3482	1.0994	1.0994	3.3482	2.6368
C8	2.4903	1.4741	2.8648	1.5654	2.8648	2.3993	2.3993		3.2656	3.8628	2.2181	2.2181	3.8628	3.2656	3.3482	2.6368	2.6368	3.3482	1.0994	1.0994
H9	2.0944	3.2385	1.0994	2.6368	3.3482	2.2181	3.8628	3.2656		1.7744	3.6234	2.3942	3.6234	4.1686	2.9613	2.3708	4.7956	4.3301	3.3694	4.3301
H10	2.0944	3.2385	1.0994	3.3482	2.6368	2.2181	3.2656	3.8628	1.7744		4.1686	3.6234	2.3942	3.6234	2.3708	2.9613	4.3301	3.3694	4.3301	4.7956
H11	2.0944	3.2385	3.3482	1.0994	2.6368	3.8628	3.2656	2.2181	3.6234	4.1686		1.7744	3.6234	2.3942	4.7956	4.3301	3.3694	4.3301	2.9613	2.3708
H12	2.0944	3.2385	2.6368	1.0994	3.3482	3.2656	3.8628	2.2181	2.3942	3.6234	1.7744		4.1686	3.6234	4.3301	3.3694	4.3301	4.7956	2.3708	2.9613
H13	2.0944	3.2385	2.6368	3.3482	1.0994	3.2656	2.2181	3.8628	3.6234	2.3942	3.6234	4.1686		1.7744	3.3694	4.3301	2.9613	2.3708	4.7956	4.3301
H14	2.0944	3.2385	3.3482	2.6368	1.0994	3.8628	2.2181	3.2656	4.1686	3.6234	2.3942	3.6234	1.7744		4.3301	4.7956	2.3708	2.9613	4.3301	3.3694
H15	3.2385	2.0944	2.2181	3.8628	3.2656	1.0994	2.6368	3.3482	2.9613	2.3708	4.7956	4.3301	3.3694	4.3301		1.7744	3.6234	2.3942	3.6234	4.1686
H16	3.2385	2.0944	2.2181	3.2656	3.8628	1.0994	3.3482	2.6368	2.3708	2.9613	4.3301	3.3694	4.3301	4.7956	1.7744		4.1686	3.6234	2.3942	3.6234
H17	3.2385	2.0944	3.8628	3.2656	2.2181	3.3482	1.0994	2.6368	4.7956	4.3301	3.3694	4.3301	2.9613	2.3708	3.6234	4.1686		1.7744	3.6234	2.3942
H18	3.2385	2.0944	3.2656	3.8628	2.2181	2.6368	1.0994	3.3482	4.3301	3.3694	4.3301	4.7956	2.3708	2.9613	2.3942	3.6234	1.7744		4.1686	3.6234
H19	3.2385	2.0944	3.2656	2.2181	3.8628	2.6368	3.3482	1.0994	3.3694	4.3301	2.9613	2.3708	4.7956	4.3301	3.6234	2.3942	3.6234	4.1686		1.7744
H20	3.2385	2.0944	3.8628	2.2181	3.2656	3.3482	2.6368	1.0994	4.3301	4.7956	2.3708	2.9613	4.3301	3.3694	4.1686	3.6234	2.3942	3.6234	1.7744

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.995	N1	C3	H9	108.064
N1	C3	H10	108.064	N1	C4	C8	109.995
N1	C4	H11	108.065	N1	C4	H12	108.064
N1	C5	C7	109.995	N1	C5	H13	108.064
N1	C5	H14	108.065	N2	C6	C3	109.995
N2	C6	H15	108.064	N2	C6	H16	108.064
N2	C7	C5	109.995	N2	C7	H17	108.065
N2	C7	H18	108.064	N2	C8	C4	109.995
N2	C8	H19	108.064	N2	C8	H20	108.065
C3	N1	C4	108.942	C3	N1	C5	108.942
C3	C6	H15	111.485	C3	C6	H16	111.485
C4	N1	C5	108.942	C4	C8	H19	111.485
C4	C8	H20	111.485	C5	C6	H15	101.432
C5	C6	H16	150.934	C6	N2	C7	108.942
C6	N2	C8	108.942	C6	C3	H9	111.485
C6	C3	H10	111.485	C7	N2	C8	108.942
C7	C5	H13	111.485	C7	C5	H14	111.485
C8	C4	H11	111.485	C8	C4	H12	111.485
H9	C3	H10	107.608	H11	C4	H12	107.608
H13	C5	H14	107.608	H15	C6	H16	107.608
H17	C7	H18	107.608	H19	C8	H20	107.608

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.239
2	N	-0.239
3	C	1.049
4	C	1.049
5	C	1.049
6	C	1.049
7	C	1.049
8	C	1.049
9	H	-0.485
10	H	-0.485
11	H	-0.485
12	H	-0.485
13	H	-0.485
14	H	-0.485
15	H	-0.485
16	H	-0.485
17	H	-0.485
18	H	-0.485
19	H	-0.485
20	H	-0.485

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.834	0.000	0.000
y	0.000	-47.834	0.000
z	0.000	0.000	-58.990

Traceless
	x	y	z
x	5.578	0.000	0.000
y	0.000	5.578	0.000
z	0.000	0.000	-11.156

Polar
3z²-r²	-22.311
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.925	0.000	0.000
y	0.000	12.926	0.000
z	0.000	0.000	12.351

<r²> (average value of r²) Å²

<r²>	215.890
(<r²>)^1/2	14.693

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-345.367181
Energy at 298.15K	-345.384311
HF Energy	-345.367181
Nuclear repulsion energy	423.395202

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at B3LYP/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3065	2974	0.00
2	A₁	3043	2953	0.00
3	A₁	1489	1445	0.00
4	A₁	1342	1302	0.00
5	A₁	1253	1216	0.00
6	A₁	1017	987	0.00
7	A₁	964	935	0.00
8	A₁	810	786	0.00
9	A₁	606	588	0.00
10	A₁	77	75	0.00
11	A₂	3086	2995	0.00
12	A₂	3029	2940	106.57
13	A₂	1485	1441	6.61
14	A₂	1361	1320	4.87
15	A₂	1182	1147	0.00
16	A₂	989	960	21.79
17	A₂	808	784	0.00
18	A₂	763	740	63.85
19	E	3094	3002	103.42
19	E	3094	3002	103.44
20	E	3069	2978	0.01
20	E	3069	2978	0.01
21	E	3035	2945	127.44
21	E	3035	2945	127.43
22	E	3027	2937	0.00
22	E	3027	2937	0.00
23	E	1480	1436	10.56
23	E	1480	1436	10.53
24	E	1472	1429	0.00
24	E	1472	1429	0.00
25	E	1342	1302	10.19
25	E	1342	1302	10.20
26	E	1327	1288	0.00
26	E	1327	1288	0.00
27	E	1310	1271	0.08
27	E	1310	1271	0.08
28	E	1308	1270	0.00
28	E	1308	1270	0.00
29	E	1200	1164	0.00
29	E	1199	1164	0.00
30	E	1076	1044	42.59
30	E	1076	1044	42.60
31	E	1036	1005	0.00
31	E	1036	1005	0.00
32	E	894	868	4.49
32	E	894	868	4.49
33	E	829	804	3.94
33	E	829	804	3.95
34	E	584	567	0.00
34	E	584	567	0.00
35	E	427	414	0.00
35	E	427	414	0.00
36	E	336	327	0.00
36	E	336	327	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40027.5 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 38842.7 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at B3LYP/aug-cc-pVDZ

A	B	C
0.08822	0.08304	0.08304

See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.287
N2	0.000	0.000	-1.287
C3	-0.001	1.385	0.783
C4	1.200	-0.692	0.783
C5	-1.199	-0.694	0.783
C6	0.001	1.385	-0.783
C7	-1.200	-0.692	-0.783
C8	1.199	-0.694	-0.783
H9	0.885	1.896	1.187
H10	-0.890	1.893	1.184
H11	1.200	-1.714	1.187
H12	2.084	-0.176	1.184
H13	-2.084	-0.182	1.187
H14	-1.195	-1.717	1.184
H15	-0.885	1.896	-1.187
H16	0.890	1.893	-1.184
H17	-1.200	-1.714	-1.187
H18	-2.084	-0.176	-1.184
H19	2.084	-0.182	-1.187
H20	1.195	-1.717	-1.184

Atom - Atom Distances (Å)

	N1	N2	C3	C4	C5	C6	C7	C8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18	H19	H20
N1		2.5734	1.4741	1.4741	1.4741	2.4902	2.4902	2.4902	2.0947	2.0943	2.0947	2.0943	2.0947	2.0943	3.2396	3.2373	3.2396	3.2373	3.2396	3.2373
N2	2.5734		2.4902	2.4902	2.4902	1.4741	1.4741	1.4741	3.2396	3.2373	3.2396	3.2373	3.2396	3.2373	2.0947	2.0943	2.0947	2.0943	2.0947	2.0943
C3	1.4741	2.4902		2.3993	2.3993	1.5654	2.8639	2.8656	1.0994	1.0994	3.3483	2.6359	2.6380	3.3481	2.2181	2.2180	3.8628	3.2629	3.2685	3.8629
C4	1.4741	2.4902	2.3993		2.3993	2.8639	2.8656	1.5654	2.6380	3.3481	1.0994	1.0994	3.3483	2.6359	3.8628	3.2629	3.2685	3.8629	2.2181	2.2180
C5	1.4741	2.4902	2.3993	2.3993		2.8656	1.5654	2.8639	3.3483	2.6359	2.6380	3.3481	1.0994	1.0994	3.2685	3.8629	2.2181	2.2180	3.8628	3.2629
C6	2.4902	1.4741	1.5654	2.8639	2.8656		2.3993	2.3993	2.2181	2.2180	3.8628	3.2629	3.2685	3.8629	1.0994	1.0994	3.3483	2.6359	2.6380	3.3481
C7	2.4902	1.4741	2.8639	2.8656	1.5654	2.3993		2.3993	3.8628	3.2629	3.2685	3.8629	2.2181	2.2180	2.6380	3.3481	1.0994	1.0994	3.3483	2.6359
C8	2.4902	1.4741	2.8656	1.5654	2.8639	2.3993	2.3993		3.2685	3.8629	2.2181	2.2180	3.8628	3.2629	3.3483	2.6359	2.6380	3.3481	1.0994	1.0994
H9	2.0947	3.2396	1.0994	2.6380	3.3483	2.2181	3.8628	3.2685		1.7743	3.6239	2.3945	3.6239	4.1687	2.9603	2.3708	4.7970	4.3278	3.3748	4.3325
H10	2.0943	3.2373	1.0994	3.3481	2.6359	2.2180	3.2629	3.8629	1.7743		4.1687	3.6231	2.3945	3.6231	2.3708	2.9621	4.3278	3.3643	4.3325	4.7944
H11	2.0947	3.2396	3.3483	1.0994	2.6380	3.8628	3.2685	2.2181	3.6239	4.1687		1.7743	3.6239	2.3945	4.7970	4.3278	3.3748	4.3325	2.9603	2.3708
H12	2.0943	3.2373	2.6359	1.0994	3.3481	3.2629	3.8629	2.2180	2.3945	3.6231	1.7743		4.1687	3.6231	4.3278	3.3643	4.3325	4.7944	2.3708	2.9621
H13	2.0947	3.2396	2.6380	3.3483	1.0994	3.2685	2.2181	3.8628	3.6239	2.3945	3.6239	4.1687		1.7743	3.3748	4.3325	2.9603	2.3708	4.7970	4.3278
H14	2.0943	3.2373	3.3481	2.6359	1.0994	3.8629	2.2180	3.2629	4.1687	3.6231	2.3945	3.6231	1.7743		4.3325	4.7944	2.3708	2.9621	4.3278	3.3643
H15	3.2396	2.0947	2.2181	3.8628	3.2685	1.0994	2.6380	3.3483	2.9603	2.3708	4.7970	4.3278	3.3748	4.3325		1.7743	3.6239	2.3945	3.6239	4.1687
H16	3.2373	2.0943	2.2180	3.2629	3.8629	1.0994	3.3481	2.6359	2.3708	2.9621	4.3278	3.3643	4.3325	4.7944	1.7743		4.1687	3.6231	2.3945	3.6231
H17	3.2396	2.0947	3.8628	3.2685	2.2181	3.3483	1.0994	2.6380	4.7970	4.3278	3.3748	4.3325	2.9603	2.3708	3.6239	4.1687		1.7743	3.6239	2.3945
H18	3.2373	2.0943	3.2629	3.8629	2.2180	2.6359	1.0994	3.3481	4.3278	3.3643	4.3325	4.7944	2.3708	2.9621	2.3945	3.6231	1.7743		4.1687	3.6231
H19	3.2396	2.0947	3.2685	2.2181	3.8628	2.6380	3.3483	1.0994	3.3748	4.3325	2.9603	2.3708	4.7970	4.3278	3.6239	2.3945	3.6239	4.1687		1.7743
H20	3.2373	2.0943	3.8629	2.2180	3.2629	3.3481	2.6359	1.0994	4.3325	4.7944	2.3708	2.9621	4.3278	3.3643	4.1687	3.6231	2.3945	3.6231	1.7743

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.993	N1	C3	H9	108.085
N1	C3	H10	108.055	N1	C4	C8	109.993
N1	C4	H11	108.085	N1	C4	H12	108.055
N1	C5	C7	109.993	N1	C5	H13	108.085
N1	C5	H14	108.055	N2	C6	C3	109.993
N2	C6	H15	108.085	N2	C6	H16	108.055
N2	C7	C5	109.993	N2	C7	H17	108.085
N2	C7	H18	108.055	N2	C8	C4	109.993
N2	C8	H19	108.085	N2	C8	H20	108.055
C3	N1	C4	108.944	C3	N1	C5	108.944
C3	C6	H15	111.492	C3	C6	H16	111.482
C4	N1	C5	108.944	C4	C8	H19	111.492
C4	C8	H20	111.482	C5	C6	H15	101.558
C5	C6	H16	150.822	C6	N2	C7	108.944
C6	N2	C8	108.944	C6	C3	H9	111.492
C6	C3	H10	111.482	C7	N2	C8	108.944
C7	C5	H13	111.492	C7	C5	H14	111.482
C8	C4	H11	111.492	C8	C4	H12	111.482
H9	C3	H10	107.594	H11	C4	H12	107.594
H13	C5	H14	107.594	H15	C6	H16	107.594
H17	C7	H18	107.594	H19	C8	H20	107.594

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	N	-0.239
2	N	-0.239
3	C	1.049
4	C	1.049
5	C	1.049
6	C	1.049
7	C	1.049
8	C	1.049
9	H	-0.487
10	H	-0.482
11	H	-0.487
12	H	-0.482
13	H	-0.487
14	H	-0.482
15	H	-0.487
16	H	-0.482
17	H	-0.487
18	H	-0.482
19	H	-0.487
20	H	-0.482

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-47.833	0.000	0.000
y	0.000	-47.833	0.000
z	0.000	0.000	-58.989

Traceless
	x	y	z
x	5.578	0.000	0.000
y	0.000	5.578	0.000
z	0.000	0.000	-11.155

Polar
3z²-r²	-22.311
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	12.925	0.000	0.000
y	0.000	12.926	0.000
z	0.000	0.000	12.351

<r²> (average value of r²) Å²

<r²>	215.889
(<r²>)^1/2	14.693

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
	Home All data for one species Geometry Experimental Experimental Geometries Same bond/angle many molecules Internal Coordinates by type Bond angles Calculated Calculated geometry Rotational constant Moments of inertia Products of moments of inertia BSE Bond lengths Show me a calculated geometry Comparisons Bonds, angles Rotational Constants Products of moments of inertia Point group Bad Calculations Bad moment of inertia Tutorials and Explanations Angle formulas Vibrations Experimental Vibrational frequencies Calculated Frequencies Scale factors Reactions Entropies Ions List Ions Energy Calculated Ionization Energy Compare Ionzation energy Electron Affinity Calculated Electron affinity Compare Electron affinity Proton Affinity Calculated Proton affinity Compare Proton affinity Ionization changes point group Experimental One molecule all properties One property a few molecules Enthalpy of formation Entropy Integrated Heat Capacity Heat Capacity Rotational Constants Vibrational Frequencies Dipole moment Ionization Energy Polarizability Quadrupole Point Groups Geometry Experimental Geometries Internal Coordinates by type Bond angles Rotational Constants Point Groups Diatomic bond lengths Vibrations Vibrational frequencies Diatomic Triatomics Energy Atomization Energy Internal Rotation Electrostatics Dipole Quadrupole Polarizability Reference Data Reference states Spin Splittings Molecules with good enthalpy Enthalpy at 0 Kelvin Calculated Energy Optimized Energy Energy 298K Minimum conformation Hydrogen bonds H bond with counterpoise Reaction Reaction Energy 0K Reaction Energy 298K Internal Rotation Barriers to internal rotation Rotational barrier and dipole Rotational Barrier 2 molecules Orbital HOMO LUMO gap HOMO Orbital Energies Nuclear repulsion energy Correlation Full vs Frozen core energies Partial correlation energies Ion Calculated Ionization Energy Vertical ionization Energy Calculated Electron affinity Calculated Proton affinity Atom charge differences Excited State Singlet triplet gap Electronic state Transition state Basis Set Extrapolation BSE energy BSE Bond lengths Geometry Calculated geometry AIM bond orders One type of bond Rotation Rotational constant Products of moments of inertia Moments of inertia Inertial defects Second moments Point group State symmetry <r2> Sorted by r2 Z-matrix Bad Calculations Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Frequencies Animated vibrations Anharmonic Zero point energy (ZPE) Scale Factors Scale factors Scale factor uncertainty Calculate a scale factor Why scale vibrations Set scaling factors Bad Calculations Bad Vib. HF vs MP2 Bad vib. Calc. vs exp. Big anharmonicity Electrostatics Charges Mulliken CHELP Aim ESP Dipole Dipole Dipole angle Dipole calculation types Quadrupole Polarizability Spin Spin density Entropy and Heat Capacity Entropy Reaction entropy Heat Capacity Reaction Reaction Energy 0K Reaction Energy 298K Isodesmic reactions Transition State Transition state Transition state frequencies Transition state geometries IRC Lookup by property By frequency Comparisons Geometry Bonds, angles Bond, angle, or dihedral DFT grid size on point group DFT grid on bond length Core correlation - bond length Same bond/angle many molecules Isoelectronic diatomics Isoelectronic triatomic angles Average bond lengths Rotation Rotational Constants Products of moments of inertia Point group Vibrations Vibrations 2 calculations Frequency differences One frequency Zero point energy Intensity Intensity for one mode Vibrational intensities Reduced mass comparison Anharmonic Triatomic Scale factors Energy Reaction Reaction Energy 0K Reaction Energy 298K Atomization 0K Atomization 298K Single point vs optimized DFT grid size on energy Semiempirical enthalpy Internal rotation Similar molecules Conformation Sets of isomers Sets of tautomers Isomers Entropy Entropy Heat capacity Entropy of several molecules Integrated heat capacity Reaction entropy Electrostatics Dipole Polarizability Several molecules Quadrupole Ion Compare Ionzation energy Koopman ionization energy Koopman IE for a few molecules Compare Electron affinity Compare Proton affinity Protonation Site Resources Info on Results Calculations Done Method and basis set List molecules One molecule Multiple conformers, states Multiple conformers, states Basis functions used I/O files Input/output files MOL file Z-matrix wfn files Glossary Conversion Forms B to I, I to B Angle formulas Integrated heat Capacity Calculating Enthalpy Links NIST Links NIST webbook bibliographic data CCCBDB Experimental data External links Basis Set Exchange Computational Chemistry List Thermochemistry in Gaussian Minnesota Database Collection Benchmark Energy and Geometry Point Groups Thermochemistry Thermochemistry Molecules with good enthalpy A → B + C Reference states Tutorials Vibrations Why scale vibrations Zero-point energies Entropy Methyl rotor entropy Entropy and conformations Energy Getting enthalpy of formation Vertical vs adiabatic IE Thermo from calculations Electrostatics Dipole parts by point group Quadrupoles Geometry Angle formulas Cost Cost Comparison Timings Comparison Bad Calculations Geometry Bad moment of inertia Bad Calculated Bond Lengths Bad point group Worst molecules Vibrations Bad vib. Calc. vs exp. Bad Vib. HF vs MP2 Bad scale factors Low excited states Oddities NaCN Is not linear FAQ Help Units Choose Units Energy Bond length Rotational Constant Moment of Inertia Dipole and Quadrupole Polarizability Explanations Hartree cm-1 Debye Credits Just show me Show me a calculated geometry Summary Using older interface Limit Basis sets Method options List Recent molecules Choose a few Molecules Number of atoms By heavy atoms Diatomics InChI Deuterated Dimers Geometry Point group Point group count Bonds types Isodesmic reactions Bad point group Multiple conformers, states Vibrations Big anharmonicity Energy Enthalpy at 0 Kelvin Similar molecules Similar Isomers Cis/trans Tautomers Multiple conformers, states Ions, Dipoles, etc. List Ions Ionization changes point group Dipole Quadrupole Polarizability Proton Affinities Index of CCCBDB Feedback Error form Wants
You are here: Calculated > Energy > Optimized > Energy

All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)