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/3-21G

	hartrees
Energy at 0K	-343.447108
Energy at 298.15K	-343.464181
Nuclear repulsion energy	419.486692

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3068	2961	0.00
2	A₁'	1540	1486	0.00
3	A₁'	1351	1304	0.00
4	A₁'	923	890	0.00
5	A₁'	782	754	0.00
6	A₁'	579	558	0.00
7	A₁"	3090	2982	0.00
8	A₁"	1300	1254	0.00
9	A₁"	1019	984	0.00
10	A₁"	120	116	0.00
11	A₂'	3114	3005	0.00
12	A₂'	1224	1181	0.00
13	A₂'	812	783	0.00
14	A₂"	3054	2947	111.08
15	A₂"	1533	1479	6.42
16	A₂"	1397	1348	0.00
17	A₂"	985	950	20.14
18	A₂"	694	669	63.49
19	E'	3122	3013	70.65
19	E'	3122	3013	70.64
20	E'	3060	2952	85.76
20	E'	3060	2952	85.79
21	E'	1534	1480	13.26
21	E'	1534	1480	13.26
22	E'	1365	1317	3.86
22	E'	1365	1317	3.86
23	E'	1338	1291	2.80
23	E'	1338	1291	2.80
24	E'	1047	1011	26.78
24	E'	1047	1011	26.77
25	E'	874	843	2.28
25	E'	874	843	2.28
26	E'	833	804	8.18
26	E'	833	804	8.18
27	E'	415	400	0.06
27	E'	415	400	0.06
28	E"	3095	2986	0.00
28	E"	3095	2986	0.00
29	E"	3051	2944	0.00
29	E"	3051	2944	0.00
30	E"	1525	1471	0.00
30	E"	1525	1471	0.00
31	E"	1365	1318	0.00
31	E"	1365	1318	0.00
32	E"	1354	1307	0.00
32	E"	1354	1307	0.00
33	E"	1205	1163	0.00
33	E"	1205	1163	0.00
34	E"	1015	980	0.00
34	E"	1015	980	0.00
35	E"	579	558	0.00
35	E"	579	558	0.00
36	E"	330	319	0.00
36	E"	330	319	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40398.6 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 38980.6 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/3-21G

A	B	C
0.08603	0.08152	0.08152

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

Geometric Data calculated at B3LYP/3-21G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.299
N2	0.000	0.000	-1.299
C3	0.000	1.407	0.786
C4	1.218	-0.703	0.786
C5	-1.218	-0.703	0.786
C6	0.000	1.407	-0.786
C7	-1.218	-0.703	-0.786
C8	1.218	-0.703	-0.786
H9	0.890	1.905	1.186
H10	-0.890	1.905	1.186
H11	1.205	-1.723	1.186
H12	2.095	-0.182	1.186
H13	-2.095	-0.182	1.186
H14	-1.205	-1.723	1.186
H15	-0.890	1.905	-1.186
H16	0.890	1.905	-1.186
H17	-1.205	-1.723	-1.186
H18	-2.095	-0.182	-1.186
H19	2.095	-0.182	-1.186
H20	1.205	-1.723	-1.186

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		2.5990	1.4974	1.4974	1.4974	2.5159	2.5159	2.5159	2.1057	2.1057	2.1057	2.1057	2.1057	2.1057	3.2553	3.2553	3.2553	3.2553	3.2553	3.2553
N2	2.5990		2.5159	2.5159	2.5159	1.4974	1.4974	1.4974	3.2553	3.2553	3.2553	3.2553	3.2553	3.2553	2.1057	2.1057	2.1057	2.1057	2.1057	2.1057
C3	1.4974	2.5159		2.4365	2.4365	1.5729	2.9001	2.9001	1.0951	1.0951	3.3774	2.6593	2.6593	3.3774	2.2202	2.2202	3.8906	3.2866	3.2866	3.8906
C4	1.4974	2.5159	2.4365		2.4365	2.9001	2.9001	1.5729	2.6593	3.3774	1.0951	1.0951	3.3774	2.6593	3.8906	3.2866	3.2866	3.8906	2.2202	2.2202
C5	1.4974	2.5159	2.4365	2.4365		2.9001	1.5729	2.9001	3.3774	2.6593	2.6593	3.3774	1.0951	1.0951	3.2866	3.8906	2.2202	2.2202	3.8906	3.2866
C6	2.5159	1.4974	1.5729	2.9001	2.9001		2.4365	2.4365	2.2202	2.2202	3.8906	3.2866	3.2866	3.8906	1.0951	1.0951	3.3774	2.6593	2.6593	3.3774
C7	2.5159	1.4974	2.9001	2.9001	1.5729	2.4365		2.4365	3.8906	3.2866	3.2866	3.8906	2.2202	2.2202	2.6593	3.3774	1.0951	1.0951	3.3774	2.6593
C8	2.5159	1.4974	2.9001	1.5729	2.9001	2.4365	2.4365		3.2866	3.8906	2.2202	2.2202	3.8906	3.2866	3.3774	2.6593	2.6593	3.3774	1.0951	1.0951
H9	2.1057	3.2553	1.0951	2.6593	3.3774	2.2202	3.8906	3.2866		1.7791	3.6418	2.4103	3.6418	4.1894	2.9646	2.3714	4.8140	4.3459	3.3813	4.3459
H10	2.1057	3.2553	1.0951	3.3774	2.6593	2.2202	3.2866	3.8906	1.7791		4.1894	3.6418	2.4103	3.6418	2.3714	2.9646	4.3459	3.3813	4.3459	4.8140
H11	2.1057	3.2553	3.3774	1.0951	2.6593	3.8906	3.2866	2.2202	3.6418	4.1894		1.7791	3.6418	2.4103	4.8140	4.3459	3.3813	4.3459	2.9646	2.3714
H12	2.1057	3.2553	2.6593	1.0951	3.3774	3.2866	3.8906	2.2202	2.4103	3.6418	1.7791		4.1894	3.6418	4.3459	3.3813	4.3459	4.8140	2.3714	2.9646
H13	2.1057	3.2553	2.6593	3.3774	1.0951	3.2866	2.2202	3.8906	3.6418	2.4103	3.6418	4.1894		1.7791	3.3813	4.3459	2.9646	2.3714	4.8140	4.3459
H14	2.1057	3.2553	3.3774	2.6593	1.0951	3.8906	2.2202	3.2866	4.1894	3.6418	2.4103	3.6418	1.7791		4.3459	4.8140	2.3714	2.9646	4.3459	3.3813
H15	3.2553	2.1057	2.2202	3.8906	3.2866	1.0951	2.6593	3.3774	2.9646	2.3714	4.8140	4.3459	3.3813	4.3459		1.7791	3.6418	2.4103	3.6418	4.1894
H16	3.2553	2.1057	2.2202	3.2866	3.8906	1.0951	3.3774	2.6593	2.3714	2.9646	4.3459	3.3813	4.3459	4.8140	1.7791		4.1894	3.6418	2.4103	3.6418
H17	3.2553	2.1057	3.8906	3.2866	2.2202	3.3774	1.0951	2.6593	4.8140	4.3459	3.3813	4.3459	2.9646	2.3714	3.6418	4.1894		1.7791	3.6418	2.4103
H18	3.2553	2.1057	3.2866	3.8906	2.2202	2.6593	1.0951	3.3774	4.3459	3.3813	4.3459	4.8140	2.3714	2.9646	2.4103	3.6418	1.7791		4.1894	3.6418
H19	3.2553	2.1057	3.2866	2.2202	3.8906	2.6593	3.3774	1.0951	3.3813	4.3459	2.9646	2.3714	4.8140	4.3459	3.6418	2.4103	3.6418	4.1894		1.7791
H20	3.2553	2.1057	3.8906	2.2202	3.2866	3.3774	2.6593	1.0951	4.3459	4.8140	2.3714	2.9646	4.3459	3.3813	4.1894	3.6418	2.4103	3.6418	1.7791

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.037	N1	C3	H9	107.620
N1	C3	H10	107.620	N1	C4	C8	110.037
N1	C4	H11	107.620	N1	C4	H12	107.620
N1	C5	C7	110.037	N1	C5	H13	107.620
N1	C5	H14	107.620	N2	C6	C3	110.037
N2	C6	H15	107.620	N2	C6	H16	107.620
N2	C7	C5	110.037	N2	C7	H17	107.620
N2	C7	H18	107.620	N2	C8	C4	110.037
N2	C8	H19	107.620	N2	C8	H20	107.620
C3	N1	C4	108.900	C3	N1	C5	108.900
C3	C6	H15	111.384	C3	C6	H16	111.384
C4	N1	C5	108.900	C4	C8	H19	111.384
C4	C8	H20	111.384	C5	C6	H15	100.819
C5	C6	H16	150.479	C6	N2	C7	108.900
C6	N2	C8	108.900	C6	C3	H9	111.384
C6	C3	H10	111.384	C7	N2	C8	108.900
C7	C5	H13	111.384	C7	C5	H14	111.384
C8	C4	H11	111.384	C8	C4	H12	111.384
H9	C3	H10	108.647	H11	C4	H12	108.647
H13	C5	H14	108.647	H15	C6	H16	108.647
H17	C7	H18	108.647	H19	C8	H20	108.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.441
2	N	-0.441
3	C	-0.249
4	C	-0.249
5	C	-0.249
6	C	-0.249
7	C	-0.249
8	C	-0.249
9	H	0.198
10	H	0.198
11	H	0.198
12	H	0.198
13	H	0.198
14	H	0.198
15	H	0.198
16	H	0.198
17	H	0.198
18	H	0.198
19	H	0.198
20	H	0.198

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	-46.376	0.000	0.000
y	0.000	-46.376	0.000
z	0.000	0.000	-58.383

Traceless
	x	y	z
x	6.004	0.000	0.000
y	0.000	6.004	0.000
z	0.000	0.000	-12.007

Polar
3z²-r²	-24.014
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	10.459	0.000	0.000
y	0.000	10.460	0.000
z	0.000	0.000	8.761

<r²> (average value of r²) Å²

<r²>	218.534
(<r²>)^1/2	14.783

Conformer 2 (D3)

Jump to S1C1

Energy calculated at B3LYP/3-21G

	hartrees
Energy at 0K	-343.447093
Energy at 298.15K	-343.464143
HF Energy	-343.447093
Nuclear repulsion energy	419.466298

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/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3091	2983	0.00
2	A₁	3069	2961	0.00
3	A₁	1541	1487	0.00
4	A₁	1351	1304	0.00
5	A₁	1299	1254	0.00
6	A₁	1019	983	0.00
7	A₁	922	890	0.00
8	A₁	782	754	0.00
9	A₁	579	558	0.00
10	A₁	111	107	0.00
11	A₂	3114	3005	0.00
12	A₂	3054	2947	111.01
13	A₂	1533	1480	6.43
14	A₂	1396	1347	0.00
15	A₂	1223	1180	0.00
16	A₂	985	950	20.22
17	A₂	810	781	0.00
18	A₂	693	669	63.38
19	E	3123	3013	70.50
19	E	3123	3013	70.51
20	E	3095	2987	0.01
20	E	3095	2987	0.01
21	E	3060	2953	85.77
21	E	3060	2953	85.80
22	E	3051	2944	0.01
22	E	3051	2944	0.01
23	E	1534	1480	13.28
23	E	1534	1480	13.29
24	E	1524	1471	0.00
24	E	1524	1471	0.00
25	E	1365	1317	1.76
25	E	1365	1317	1.75
26	E	1365	1317	2.08
26	E	1365	1317	2.08
27	E	1354	1306	0.00
27	E	1354	1306	0.00
28	E	1337	1290	2.76
28	E	1337	1290	2.76
29	E	1206	1163	0.00
29	E	1206	1163	0.00
30	E	1047	1010	26.74
30	E	1047	1010	26.74
31	E	1015	979	0.01
31	E	1015	979	0.01
32	E	874	843	2.22
32	E	874	843	2.22
33	E	833	804	8.26
33	E	833	804	8.26
34	E	578	558	0.00
34	E	578	558	0.00
35	E	414	400	0.06
35	E	414	400	0.06
36	E	329	317	0.00
36	E	329	317	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40387.1 cm^-1
Scaled (by 0.9649) Zero Point Vibrational Energy (zpe) 38969.5 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/3-21G

A	B	C
0.08602	0.08151	0.08151

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

Geometric Data calculated at B3LYP/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.300
N2	0.000	0.000	-1.300
C3	-0.003	1.407	0.786
C4	1.220	-0.700	0.786
C5	-1.217	-0.706	0.786
C6	0.003	1.407	-0.786
C7	-1.220	-0.700	-0.786
C8	1.217	-0.706	-0.786
H9	0.882	1.910	1.190
H10	-0.897	1.901	1.182
H11	1.213	-1.719	1.190
H12	2.095	-0.174	1.182
H13	-2.095	-0.191	1.190
H14	-1.198	-1.727	1.182
H15	-0.882	1.910	-1.190
H16	0.897	1.901	-1.182
H17	-1.213	-1.719	-1.190
H18	-2.095	-0.174	-1.182
H19	2.095	-0.191	-1.190
H20	1.198	-1.727	-1.182

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		2.5994	1.4975	1.4975	1.4975	2.5162	2.5162	2.5162	2.1063	2.1054	2.1063	2.1054	2.1063	2.1054	3.2590	3.2520	3.2590	3.2520	3.2590	3.2520
N2	2.5994		2.5162	2.5162	2.5162	1.4975	1.4975	1.4975	3.2590	3.2520	3.2590	3.2520	3.2590	3.2520	2.1063	2.1054	2.1063	2.1054	2.1063	2.1054
C3	1.4975	2.5162		2.4366	2.4366	1.5730	2.8974	2.9030	1.0950	1.0950	3.3777	2.6564	2.6625	3.3773	2.2203	2.2199	3.8904	3.2780	3.2954	3.8909
C4	1.4975	2.5162	2.4366		2.4366	2.8974	2.9030	1.5730	2.6625	3.3773	1.0950	1.0950	3.3777	2.6564	3.8904	3.2780	3.2954	3.8909	2.2203	2.2199
C5	1.4975	2.5162	2.4366	2.4366		2.9030	1.5730	2.8974	3.3777	2.6564	2.6625	3.3773	1.0950	1.0950	3.2954	3.8909	2.2203	2.2199	3.8904	3.2780
C6	2.5162	1.4975	1.5730	2.8974	2.9030		2.4366	2.4366	2.2203	2.2199	3.8904	3.2780	3.2954	3.8909	1.0950	1.0950	3.3777	2.6564	2.6625	3.3773
C7	2.5162	1.4975	2.8974	2.9030	1.5730	2.4366		2.4366	3.8904	3.2780	3.2954	3.8909	2.2203	2.2199	2.6625	3.3773	1.0950	1.0950	3.3777	2.6564
C8	2.5162	1.4975	2.9030	1.5730	2.8974	2.4366	2.4366		3.2954	3.8909	2.2203	2.2199	3.8904	3.2780	3.3777	2.6564	2.6625	3.3773	1.0950	1.0950
H9	2.1063	3.2590	1.0950	2.6625	3.3777	2.2203	3.8904	3.2954		1.7790	3.6432	2.4107	3.6432	4.1896	2.9617	2.3712	4.8178	4.3386	3.3976	4.3531
H10	2.1054	3.2520	1.0950	3.3773	2.6564	2.2199	3.2780	3.8909	1.7790		4.1896	3.6409	2.4107	3.6409	2.3712	2.9670	4.3386	3.3651	4.3531	4.8103
H11	2.1063	3.2590	3.3777	1.0950	2.6625	3.8904	3.2954	2.2203	3.6432	4.1896		1.7790	3.6432	2.4107	4.8178	4.3386	3.3976	4.3531	2.9617	2.3712
H12	2.1054	3.2520	2.6564	1.0950	3.3773	3.2780	3.8909	2.2199	2.4107	3.6409	1.7790		4.1896	3.6409	4.3386	3.3651	4.3531	4.8103	2.3712	2.9670
H13	2.1063	3.2590	2.6625	3.3777	1.0950	3.2954	2.2203	3.8904	3.6432	2.4107	3.6432	4.1896		1.7790	3.3976	4.3531	2.9617	2.3712	4.8178	4.3386
H14	2.1054	3.2520	3.3773	2.6564	1.0950	3.8909	2.2199	3.2780	4.1896	3.6409	2.4107	3.6409	1.7790		4.3531	4.8103	2.3712	2.9670	4.3386	3.3651
H15	3.2590	2.1063	2.2203	3.8904	3.2954	1.0950	2.6625	3.3777	2.9617	2.3712	4.8178	4.3386	3.3976	4.3531		1.7790	3.6432	2.4107	3.6432	4.1896
H16	3.2520	2.1054	2.2199	3.2780	3.8909	1.0950	3.3773	2.6564	2.3712	2.9670	4.3386	3.3651	4.3531	4.8103	1.7790		4.1896	3.6409	2.4107	3.6409
H17	3.2590	2.1063	3.8904	3.2954	2.2203	3.3777	1.0950	2.6625	4.8178	4.3386	3.3976	4.3531	2.9617	2.3712	3.6432	4.1896		1.7790	3.6432	2.4107
H18	3.2520	2.1054	3.2780	3.8909	2.2199	2.6564	1.0950	3.3773	4.3386	3.3651	4.3531	4.8103	2.3712	2.9670	2.4107	3.6409	1.7790		4.1896	3.6409
H19	3.2590	2.1063	3.2954	2.2203	3.8904	2.6625	3.3777	1.0950	3.3976	4.3531	2.9617	2.3712	4.8178	4.3386	3.6432	2.4107	3.6432	4.1896		1.7790
H20	3.2520	2.1054	3.8909	2.2199	3.2780	3.3773	2.6564	1.0950	4.3531	4.8103	2.3712	2.9670	4.3386	3.3651	4.1896	3.6409	2.4107	3.6409	1.7790

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.042	N1	C3	H9	107.661
N1	C3	H10	107.592	N1	C4	C8	110.042
N1	C4	H11	107.661	N1	C4	H12	107.592
N1	C5	C7	110.042	N1	C5	H13	107.661
N1	C5	H14	107.592	N2	C6	C3	110.042
N2	C6	H15	107.661	N2	C6	H16	107.592
N2	C7	C5	110.042	N2	C7	H17	107.661
N2	C7	H18	107.592	N2	C8	C4	110.042
N2	C8	H19	107.661	N2	C8	H20	107.592
C3	N1	C4	108.893	C3	N1	C5	108.893
C3	C6	H15	111.390	C3	C6	H16	111.361
C4	N1	C5	108.893	C4	C8	H19	111.390
C4	C8	H20	111.361	C5	C6	H15	101.183
C5	C6	H16	150.115	C6	N2	C7	108.893
C6	N2	C8	108.893	C6	C3	H9	111.390
C6	C3	H10	111.361	C7	N2	C8	108.893
C7	C5	H13	111.390	C7	C5	H14	111.361
C8	C4	H11	111.390	C8	C4	H12	111.361
H9	C3	H10	108.646	H11	C4	H12	108.646
H13	C5	H14	108.646	H15	C6	H16	108.646
H17	C7	H18	108.646	H19	C8	H20	108.646

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.440
2	N	-0.440
3	C	-0.249
4	C	-0.249
5	C	-0.249
6	C	-0.249
7	C	-0.249
8	C	-0.249
9	H	0.198
10	H	0.198
11	H	0.198
12	H	0.198
13	H	0.198
14	H	0.198
15	H	0.198
16	H	0.198
17	H	0.198
18	H	0.198
19	H	0.198
20	H	0.198

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	-46.373	0.000	0.000
y	0.000	-46.373	0.000
z	0.000	0.000	-58.387

Traceless
	x	y	z
x	6.007	0.000	0.000
y	0.000	6.007	0.000
z	0.000	0.000	-12.014

Polar
3z²-r²	-24.028
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	10.460	0.000	0.000
y	0.000	10.460	0.000
z	0.000	0.000	8.761

<r²> (average value of r²) Å²

<r²>	218.551
(<r²>)^1/2	14.783

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYP/3-21G

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/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)