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/6-31G*

	hartrees
Energy at 0K	-345.329814
Energy at 298.15K	-345.346981
Nuclear repulsion energy	423.615511

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3056	2935	0.00
2	A₁'	1527	1466	0.00
3	A₁'	1378	1323	0.00
4	A₁'	967	928	0.00
5	A₁'	813	781	0.00
6	A₁'	608	584	0.00
7	A₁"	3075	2952	0.00
8	A₁"	1277	1227	0.00
9	A₁"	1038	996	0.00
10	A₁"	107	103	0.00
11	A₂'	3095	2973	0.00
12	A₂'	1208	1160	0.00
13	A₂'	819	786	0.00
14	A₂"	3042	2921	122.83
15	A₂"	1520	1460	2.40
16	A₂"	1403	1347	10.07
17	A₂"	999	959	20.43
18	A₂"	767	737	61.37
19	E'	3103	2980	101.21
19	E'	3103	2980	101.22
20	E'	3047	2926	109.61
20	E'	3047	2926	109.64
21	E'	1519	1458	6.86
21	E'	1519	1458	6.85
22	E'	1365	1311	7.65
22	E'	1365	1311	7.65
23	E'	1347	1293	0.00
23	E'	1347	1293	0.00
24	E'	1083	1040	41.36
24	E'	1083	1040	41.36
25	E'	899	863	3.61
25	E'	899	863	3.61
26	E'	836	803	4.63
26	E'	836	803	4.63
27	E'	428	411	0.00
27	E'	428	411	0.00
28	E"	3078	2956	0.00
28	E"	3078	2956	0.00
29	E"	3039	2918	0.00
29	E"	3039	2918	0.00
30	E"	1508	1448	0.00
30	E"	1508	1448	0.00
31	E"	1360	1306	0.00
31	E"	1360	1306	0.00
32	E"	1342	1289	0.00
32	E"	1342	1289	0.00
33	E"	1216	1168	0.00
33	E"	1216	1168	0.00
34	E"	1045	1003	0.00
34	E"	1045	1003	0.00
35	E"	591	567	0.00
35	E"	591	567	0.00
36	E"	342	328	0.00
36	E"	342	328	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40495.6 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 38887.9 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/6-31G*

A	B	C
0.08844	0.08303	0.08303

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	0.000	1.384	0.783
C4	1.198	-0.692	0.783
C5	-1.198	-0.692	0.783
C6	0.000	1.384	-0.783
C7	-1.198	-0.692	-0.783
C8	1.198	-0.692	-0.783
H9	0.884	1.893	1.185
H10	-0.884	1.893	1.185
H11	1.197	-1.712	1.185
H12	2.081	-0.181	1.185
H13	-2.081	-0.181	1.185
H14	-1.197	-1.712	1.185
H15	-0.884	1.893	-1.185
H16	0.884	1.893	-1.185
H17	-1.197	-1.712	-1.185
H18	-2.081	-0.181	-1.185
H19	2.081	-0.181	-1.185
H20	1.197	-1.712	-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		2.5806	1.4737	1.4737	1.4737	2.4923	2.4923	2.4923	2.0916	2.0916	2.0916	2.0916	2.0916	2.0916	3.2393	3.2393	3.2393	3.2393	3.2393	3.2393
N2	2.5806		2.4923	2.4923	2.4923	1.4737	1.4737	1.4737	3.2393	3.2393	3.2393	3.2393	3.2393	3.2393	2.0916	2.0916	2.0916	2.0916	2.0916	2.0916
C3	1.4737	2.4923		2.3964	2.3964	1.5654	2.8624	2.8624	1.0967	1.0967	3.3433	2.6346	2.6346	3.3433	2.2167	2.2167	3.8586	3.2637	3.2637	3.8586
C4	1.4737	2.4923	2.3964		2.3964	2.8624	2.8624	1.5654	2.6346	3.3433	1.0967	1.0967	3.3433	2.6346	3.8586	3.2638	3.2637	3.8586	2.2167	2.2167
C5	1.4737	2.4923	2.3964	2.3964		2.8624	1.5654	2.8624	3.3433	2.6346	2.6346	3.3433	1.0967	1.0967	3.2638	3.8586	2.2167	2.2167	3.8586	3.2637
C6	2.4923	1.4737	1.5654	2.8624	2.8624		2.3964	2.3964	2.2167	2.2167	3.8586	3.2637	3.2637	3.8586	1.0967	1.0967	3.3433	2.6346	2.6346	3.3433
C7	2.4923	1.4737	2.8624	2.8624	1.5654	2.3964		2.3964	3.8586	3.2638	3.2637	3.8586	2.2167	2.2167	2.6346	3.3433	1.0967	1.0967	3.3433	2.6346
C8	2.4923	1.4737	2.8624	1.5654	2.8624	2.3964	2.3964		3.2638	3.8586	2.2167	2.2167	3.8586	3.2637	3.3433	2.6346	2.6346	3.3433	1.0967	1.0967
H9	2.0916	3.2393	1.0967	2.6346	3.3433	2.2167	3.8586	3.2638		1.7678	3.6183	2.3945	3.6183	4.1623	2.9573	2.3707	4.7901	4.3258	3.3696	4.3258
H10	2.0916	3.2393	1.0967	3.3433	2.6346	2.2167	3.2638	3.8586	1.7678		4.1623	3.6183	2.3945	3.6183	2.3707	2.9573	4.3258	3.3696	4.3258	4.7901
H11	2.0916	3.2393	3.3433	1.0967	2.6346	3.8586	3.2637	2.2167	3.6183	4.1623		1.7678	3.6183	2.3945	4.7901	4.3258	3.3696	4.3258	2.9573	2.3707
H12	2.0916	3.2393	2.6346	1.0967	3.3433	3.2637	3.8586	2.2167	2.3945	3.6183	1.7678		4.1623	3.6183	4.3258	3.3696	4.3258	4.7901	2.3707	2.9573
H13	2.0916	3.2393	2.6346	3.3433	1.0967	3.2637	2.2167	3.8586	3.6183	2.3945	3.6183	4.1623		1.7678	3.3696	4.3258	2.9573	2.3707	4.7901	4.3258
H14	2.0916	3.2393	3.3433	2.6346	1.0967	3.8586	2.2167	3.2637	4.1623	3.6183	2.3945	3.6183	1.7678		4.3258	4.7901	2.3707	2.9573	4.3258	3.3696
H15	3.2393	2.0916	2.2167	3.8586	3.2638	1.0967	2.6346	3.3433	2.9573	2.3707	4.7901	4.3258	3.3696	4.3258		1.7678	3.6183	2.3945	3.6183	4.1623
H16	3.2393	2.0916	2.2167	3.2638	3.8586	1.0967	3.3433	2.6346	2.3707	2.9573	4.3258	3.3696	4.3258	4.7901	1.7678		4.1623	3.6183	2.3945	3.6183
H17	3.2393	2.0916	3.8586	3.2637	2.2167	3.3433	1.0967	2.6346	4.7901	4.3258	3.3696	4.3258	2.9573	2.3707	3.6183	4.1623		1.7678	3.6183	2.3945
H18	3.2393	2.0916	3.2637	3.8586	2.2167	2.6346	1.0967	3.3433	4.3258	3.3696	4.3258	4.7901	2.3707	2.9573	2.3945	3.6183	1.7678		4.1623	3.6183
H19	3.2393	2.0916	3.2637	2.2167	3.8586	2.6346	3.3433	1.0967	3.3696	4.3258	2.9573	2.3707	4.7901	4.3258	3.6183	2.3945	3.6183	4.1623		1.7678
H20	3.2393	2.0916	3.8586	2.2167	3.2637	3.3433	2.6346	1.0967	4.3258	4.7901	2.3707	2.9573	4.3258	3.3696	4.1623	3.6183	2.3945	3.6183	1.7678

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.147	N1	C3	H9	108.027
N1	C3	H10	108.027	N1	C4	C8	110.147
N1	C4	H11	108.027	N1	C4	H12	108.027
N1	C5	C7	110.147	N1	C5	H13	108.027
N1	C5	H14	108.027	N2	C6	C3	110.147
N2	C6	H15	108.027	N2	C6	H16	108.027
N2	C7	C5	110.147	N2	C7	H17	108.027
N2	C7	H18	108.027	N2	C8	C4	110.147
N2	C8	H19	108.027	N2	C8	H20	108.027
C3	N1	C4	108.787	C3	N1	C5	108.787
C3	C6	H15	111.541	C3	C6	H16	111.541
C4	N1	C5	108.787	C4	C8	H19	111.541
C4	C8	H20	111.541	C5	C6	H15	101.542
C5	C6	H16	151.026	C6	N2	C7	108.787
C6	N2	C8	108.787	C6	C3	H9	111.541
C6	C3	H10	111.541	C7	N2	C8	108.787
C7	C5	H13	111.541	C7	C5	H14	111.541
C8	C4	H11	111.541	C8	C4	H12	111.541
H9	C3	H10	107.408	H11	C4	H12	107.408
H13	C5	H14	107.408	H15	C6	H16	107.408
H17	C7	H18	107.408	H19	C8	H20	107.408

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.367
2	N	-0.367
3	C	-0.157
4	C	-0.157
5	C	-0.157
6	C	-0.157
7	C	-0.157
8	C	-0.157
9	H	0.140
10	H	0.140
11	H	0.140
12	H	0.140
13	H	0.140
14	H	0.140
15	H	0.140
16	H	0.140
17	H	0.140
18	H	0.140
19	H	0.140
20	H	0.140

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	-46.726	0.000	0.000
y	0.000	-46.726	0.000
z	0.000	0.000	-57.374

Traceless
	x	y	z
x	5.324	0.000	0.000
y	0.000	5.324	0.000
z	0.000	0.000	-10.648

Polar
3z²-r²	-21.297
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	10.945	0.000	0.000
y	0.000	10.945	0.000
z	0.000	0.000	9.352

<r²> (average value of r²) Å²

<r²>	214.904
(<r²>)^1/2	14.660

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/6-31G*

	hartrees
Energy at 0K	-345.329805
Energy at 298.15K	-345.346955
HF Energy	-345.329805
Nuclear repulsion energy	423.621530

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3075	2953	0.00
2	A₁	3056	2935	0.00
3	A₁	1527	1467	0.00
4	A₁	1378	1323	0.00
5	A₁	1277	1227	0.00
6	A₁	1037	996	0.00
7	A₁	967	928	0.00
8	A₁	813	781	0.00
9	A₁	608	584	0.00
10	A₁	100	96	0.00
11	A₂	3095	2973	0.00
12	A₂	3042	2921	122.90
13	A₂	1520	1460	2.39
14	A₂	1403	1347	10.11
15	A₂	1207	1159	0.00
16	A₂	999	959	20.52
17	A₂	817	785	0.00
18	A₂	767	736	61.28
19	E	3103	2980	101.06
19	E	3103	2980	101.07
20	E	3078	2956	0.01
20	E	3078	2956	0.01
21	E	3047	2926	109.76
21	E	3047	2926	109.79
22	E	3039	2918	0.00
22	E	3039	2918	0.00
23	E	1518	1458	6.86
23	E	1518	1458	6.87
24	E	1508	1448	0.00
24	E	1508	1448	0.00
25	E	1365	1311	7.66
25	E	1365	1311	7.65
26	E	1359	1306	0.00
26	E	1359	1306	0.00
27	E	1346	1293	0.00
27	E	1346	1293	0.00
28	E	1342	1289	0.00
28	E	1342	1289	0.00
29	E	1217	1168	0.00
29	E	1217	1168	0.00
30	E	1083	1040	41.34
30	E	1083	1040	41.34
31	E	1044	1003	0.00
31	E	1044	1003	0.00
32	E	899	863	3.58
32	E	899	863	3.58
33	E	836	803	4.68
33	E	836	803	4.68
34	E	590	567	0.00
34	E	590	567	0.00
35	E	428	411	0.00
35	E	428	411	0.00
36	E	340	327	0.00
36	E	340	327	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40486.8 cm^-1
Scaled (by 0.9603) Zero Point Vibrational Energy (zpe) 38879.5 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/6-31G*

A	B	C
0.08844	0.08304	0.08304

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

Geometric Data calculated at B3LYP/6-31G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	-0.000	1.384	0.783
C4	1.198	-0.691	0.783
C5	-1.198	-0.692	0.783
C6	0.000	1.384	-0.783
C7	-1.198	-0.691	-0.783
C8	1.198	-0.692	-0.783
H9	0.883	1.894	1.186
H10	-0.885	1.892	1.185
H11	1.198	-1.711	1.186
H12	2.081	-0.180	1.185
H13	-2.081	-0.182	1.186
H14	-1.196	-1.712	1.185
H15	-0.883	1.894	-1.186
H16	0.885	1.892	-1.185
H17	-1.198	-1.711	-1.186
H18	-2.081	-0.180	-1.185
H19	2.081	-0.182	-1.186
H20	1.196	-1.712	-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		2.5802	1.4737	1.4737	1.4737	2.4921	2.4921	2.4921	2.0918	2.0915	2.0918	2.0915	2.0918	2.0915	3.2396	3.2387	3.2396	3.2387	3.2396	3.2387
N2	2.5802		2.4921	2.4921	2.4921	1.4737	1.4737	1.4737	3.2396	3.2387	3.2396	3.2387	3.2396	3.2387	2.0918	2.0915	2.0918	2.0915	2.0918	2.0915
C3	1.4737	2.4921		2.3964	2.3964	1.5653	2.8621	2.8627	1.0967	1.0967	3.3434	2.6342	2.6352	3.3432	2.2167	2.2167	3.8586	3.2628	3.2649	3.8586
C4	1.4737	2.4921	2.3964		2.3964	2.8621	2.8627	1.5653	2.6352	3.3432	1.0967	1.0967	3.3434	2.6342	3.8586	3.2628	3.2649	3.8586	2.2167	2.2167
C5	1.4737	2.4921	2.3964	2.3964		2.8627	1.5653	2.8621	3.3434	2.6342	2.6352	3.3432	1.0967	1.0967	3.2649	3.8586	2.2167	2.2167	3.8586	3.2628
C6	2.4921	1.4737	1.5653	2.8621	2.8627		2.3964	2.3964	2.2167	2.2167	3.8586	3.2628	3.2649	3.8586	1.0967	1.0967	3.3434	2.6342	2.6352	3.3432
C7	2.4921	1.4737	2.8621	2.8627	1.5653	2.3964		2.3964	3.8586	3.2628	3.2649	3.8586	2.2167	2.2167	2.6352	3.3432	1.0967	1.0967	3.3434	2.6342
C8	2.4921	1.4737	2.8627	1.5653	2.8621	2.3964	2.3964		3.2649	3.8586	2.2167	2.2167	3.8586	3.2628	3.3434	2.6342	2.6352	3.3432	1.0967	1.0967
H9	2.0918	3.2396	1.0967	2.6352	3.3434	2.2167	3.8586	3.2649		1.7677	3.6187	2.3947	3.6187	4.1624	2.9569	2.3708	4.7908	4.3250	3.3718	4.3268
H10	2.0915	3.2387	1.0967	3.3432	2.6342	2.2167	3.2628	3.8586	1.7677		4.1624	3.6181	2.3947	3.6181	2.3708	2.9577	4.3250	3.3677	4.3268	4.7897
H11	2.0918	3.2396	3.3434	1.0967	2.6352	3.8586	3.2649	2.2167	3.6187	4.1624		1.7677	3.6187	2.3947	4.7908	4.3250	3.3718	4.3268	2.9569	2.3708
H12	2.0915	3.2387	2.6342	1.0967	3.3432	3.2628	3.8586	2.2167	2.3947	3.6181	1.7677		4.1624	3.6181	4.3250	3.3677	4.3268	4.7897	2.3708	2.9577
H13	2.0918	3.2396	2.6352	3.3434	1.0967	3.2649	2.2167	3.8586	3.6187	2.3947	3.6187	4.1624		1.7677	3.3718	4.3268	2.9569	2.3708	4.7908	4.3250
H14	2.0915	3.2387	3.3432	2.6342	1.0967	3.8586	2.2167	3.2628	4.1624	3.6181	2.3947	3.6181	1.7677		4.3268	4.7897	2.3708	2.9577	4.3250	3.3677
H15	3.2396	2.0918	2.2167	3.8586	3.2649	1.0967	2.6352	3.3434	2.9569	2.3708	4.7908	4.3250	3.3718	4.3268		1.7677	3.6187	2.3947	3.6187	4.1624
H16	3.2387	2.0915	2.2167	3.2628	3.8586	1.0967	3.3432	2.6342	2.3708	2.9577	4.3250	3.3677	4.3268	4.7897	1.7677		4.1624	3.6181	2.3947	3.6181
H17	3.2396	2.0918	3.8586	3.2649	2.2167	3.3434	1.0967	2.6352	4.7908	4.3250	3.3718	4.3268	2.9569	2.3708	3.6187	4.1624		1.7677	3.6187	2.3947
H18	3.2387	2.0915	3.2628	3.8586	2.2167	2.6342	1.0967	3.3432	4.3250	3.3677	4.3268	4.7897	2.3708	2.9577	2.3947	3.6181	1.7677		4.1624	3.6181
H19	3.2396	2.0918	3.2649	2.2167	3.8586	2.6352	3.3434	1.0967	3.3718	4.3268	2.9569	2.3708	4.7908	4.3250	3.6187	2.3947	3.6187	4.1624		1.7677
H20	3.2387	2.0915	3.8586	2.2167	3.2628	3.3432	2.6342	1.0967	4.3268	4.7897	2.3708	2.9577	4.3250	3.3677	4.1624	3.6181	2.3947	3.6181	1.7677

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.141	N1	C3	H9	108.043
N1	C3	H10	108.019	N1	C4	C8	110.141
N1	C4	H11	108.043	N1	C4	H12	108.019
N1	C5	C7	110.141	N1	C5	H13	108.043
N1	C5	H14	108.019	N2	C6	C3	110.141
N2	C6	H15	108.043	N2	C6	H16	108.019
N2	C7	C5	110.141	N2	C7	H17	108.043
N2	C7	H18	108.019	N2	C8	C4	110.141
N2	C8	H19	108.043	N2	C8	H20	108.019
C3	N1	C4	108.793	C3	N1	C5	108.793
C3	C6	H15	111.548	C3	C6	H16	111.543
C4	N1	C5	108.793	C4	C8	H19	111.548
C4	C8	H20	111.543	C5	C6	H15	101.596
C5	C6	H16	150.984	C6	N2	C7	108.793
C6	N2	C8	108.793	C6	C3	H9	111.548
C6	C3	H10	111.543	C7	N2	C8	108.793
C7	C5	H13	111.548	C7	C5	H14	111.543
C8	C4	H11	111.548	C8	C4	H12	111.543
H9	C3	H10	107.395	H11	C4	H12	107.396
H13	C5	H14	107.395	H15	C6	H16	107.395
H17	C7	H18	107.396	H19	C8	H20	107.395

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-31G* Charges (e)

Number	Element	Mulliken
1	N	-0.367
2	N	-0.367
3	C	-0.157
4	C	-0.157
5	C	-0.157
6	C	-0.157
7	C	-0.157
8	C	-0.157
9	H	0.140
10	H	0.140
11	H	0.140
12	H	0.140
13	H	0.140
14	H	0.140
15	H	0.140
16	H	0.140
17	H	0.140
18	H	0.140
19	H	0.140
20	H	0.140

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	-46.725	0.000	0.000
y	0.000	-46.725	0.000
z	0.000	0.000	-57.372

Traceless
	x	y	z
x	5.323	0.000	0.000
y	0.000	5.323	0.000
z	0.000	0.000	-10.647

Polar
3z²-r²	-21.294
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	10.945	0.000	0.000
y	0.000	10.945	0.000
z	0.000	0.000	9.352

<r²> (average value of r²) Å²

<r²>	214.901
(<r²>)^1/2	14.659

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYP/6-31G*

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
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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: B3LYP/6-31G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)