CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	D3H	¹A₁^'

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-343.964480
Energy at 298.15K	-343.981925
Nuclear repulsion energy	427.439792

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 CISD/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3198	2961	0.00
2	A₁'	1625	1504	0.00
3	A₁'	1472	1363	0.00
4	A₁'	1055	977	0.00
5	A₁'	872	807	0.00
6	A₁'	642	594	0.00
7	A₁"	3215	2977	0.00
8	A₁"	1347	1247	0.00
9	A₁"	1092	1011	0.00
10	A₁"	46	42	0.00
11	A₂'	3236	2996	0.00
12	A₂'	1268	1174	0.00
13	A₂'	858	794	0.00
14	A₂"	3182	2946	109.06
15	A₂"	1610	1490	4.25
16	A₂"	1485	1375	5.95
17	A₂"	1054	976	25.87
18	A₂"	833	771	74.72
19	E'	3245	3005	92.75
19	E'	3245	3005	92.75
20	E'	3188	2951	97.73
20	E'	3188	2951	97.73
21	E'	1608	1489	7.18
21	E'	1608	1489	7.18
22	E'	1451	1343	13.29
22	E'	1451	1343	13.29
23	E'	1426	1320	2.13
23	E'	1426	1320	2.13
24	E'	1186	1098	43.96
24	E'	1186	1098	43.96
25	E'	971	899	6.42
25	E'	971	899	6.42
26	E'	885	819	4.35
26	E'	885	819	4.35
27	E'	453	420	0.05
27	E'	453	420	0.05
28	E"	3220	2981	0.00
28	E"	3220	2981	0.00
29	E"	3177	2941	0.00
29	E"	3177	2941	0.00
30	E"	1594	1476	0.00
30	E"	1594	1476	0.00
31	E"	1448	1341	0.00
31	E"	1448	1341	0.00
32	E"	1412	1308	0.00
32	E"	1412	1308	0.00
33	E"	1297	1201	0.00
33	E"	1297	1201	0.00
34	E"	1124	1041	0.00
34	E"	1124	1041	0.00
35	E"	624	577	0.00
35	E"	624	577	0.00
36	E"	350	324	0.00
36	E"	350	324	0.00

Unscaled Zero Point Vibrational Energy (zpe) 42705.8 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 39537.0 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 CISD/6-31G*

A	B	C
0.08995	0.08460	0.08460

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

Geometric Data calculated at CISD/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.276
N2	0.000	0.000	-1.276
C3	0.000	1.372	0.775
C4	1.188	-0.686	0.775
C5	-1.188	-0.686	0.775
C6	0.000	1.372	-0.775
C7	-1.188	-0.686	-0.775
C8	1.188	-0.686	-0.775
H9	0.875	1.879	1.176
H10	-0.875	1.879	1.176
H11	1.190	-1.698	1.176
H12	2.065	-0.181	1.176
H13	-2.065	-0.181	1.176
H14	-1.190	-1.698	1.176
H15	-0.875	1.879	-1.176
H16	0.875	1.879	-1.176
H17	-1.190	-1.698	-1.176
H18	-2.065	-0.181	-1.176
H19	2.065	-0.181	-1.176
H20	1.190	-1.698	-1.176

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		2.5511	1.4599	1.4599	1.4599	2.4672	2.4672	2.4672	2.0755	2.0755	2.0755	2.0755	2.0755	2.0755	3.2102	3.2102	3.2102	3.2102	3.2102	3.2102
N2	2.5511		2.4672	2.4672	2.4672	1.4599	1.4599	1.4599	3.2102	3.2102	3.2102	3.2102	3.2102	3.2102	2.0755	2.0755	2.0755	2.0755	2.0755	2.0755
C3	1.4599	2.4672		2.3756	2.3756	1.5505	2.8368	2.8368	1.0882	1.0882	3.3160	2.6147	2.6147	3.3160	2.1977	2.1977	3.8264	3.2376	3.2376	3.8264
C4	1.4599	2.4672	2.3756		2.3756	2.8368	2.8368	1.5505	2.6147	3.3160	1.0882	1.0882	3.3160	2.6147	3.8264	3.2376	3.2376	3.8264	2.1977	2.1977
C5	1.4599	2.4672	2.3756	2.3756		2.8368	1.5505	2.8368	3.3160	2.6147	2.6147	3.3160	1.0882	1.0882	3.2376	3.8264	2.1977	2.1977	3.8264	3.2376
C6	2.4672	1.4599	1.5505	2.8368	2.8368		2.3756	2.3756	2.1977	2.1977	3.8264	3.2376	3.2376	3.8264	1.0882	1.0882	3.3160	2.6147	2.6147	3.3160
C7	2.4672	1.4599	2.8368	2.8368	1.5505	2.3756		2.3756	3.8264	3.2376	3.2376	3.8264	2.1977	2.1977	2.6147	3.3160	1.0882	1.0882	3.3160	2.6147
C8	2.4672	1.4599	2.8368	1.5505	2.8368	2.3756	2.3756		3.2376	3.8264	2.1977	2.1977	3.8264	3.2376	3.3160	2.6147	2.6147	3.3160	1.0882	1.0882
H9	2.0755	3.2102	1.0882	2.6147	3.3160	2.1977	3.8264	3.2376		1.7508	3.5907	2.3795	3.5907	4.1302	2.9314	2.3511	4.7525	4.2919	3.3451	4.2919
H10	2.0755	3.2102	1.0882	3.3160	2.6147	2.1977	3.2376	3.8264	1.7508		4.1302	3.5907	2.3795	3.5907	2.3511	2.9314	4.2919	3.3451	4.2919	4.7525
H11	2.0755	3.2102	3.3160	1.0882	2.6147	3.8264	3.2376	2.1977	3.5907	4.1302		1.7508	3.5907	2.3795	4.7525	4.2919	3.3451	4.2919	2.9314	2.3511
H12	2.0755	3.2102	2.6147	1.0882	3.3160	3.2376	3.8264	2.1977	2.3795	3.5907	1.7508		4.1302	3.5907	4.2919	3.3451	4.2919	4.7525	2.3511	2.9314
H13	2.0755	3.2102	2.6147	3.3160	1.0882	3.2376	2.1977	3.8264	3.5907	2.3795	3.5907	4.1302		1.7508	3.3451	4.2919	2.9314	2.3511	4.7525	4.2919
H14	2.0755	3.2102	3.3160	2.6147	1.0882	3.8264	2.1977	3.2376	4.1302	3.5907	2.3795	3.5907	1.7508		4.2919	4.7525	2.3511	2.9314	4.2919	3.3451
H15	3.2102	2.0755	2.1977	3.8264	3.2376	1.0882	2.6147	3.3160	2.9314	2.3511	4.7525	4.2919	3.3451	4.2919		1.7508	3.5907	2.3795	3.5907	4.1302
H16	3.2102	2.0755	2.1977	3.2376	3.8264	1.0882	3.3160	2.6147	2.3511	2.9314	4.2919	3.3451	4.2919	4.7525	1.7508		4.1302	3.5907	2.3795	3.5907
H17	3.2102	2.0755	3.8264	3.2376	2.1977	3.3160	1.0882	2.6147	4.7525	4.2919	3.3451	4.2919	2.9314	2.3511	3.5907	4.1302		1.7508	3.5907	2.3795
H18	3.2102	2.0755	3.2376	3.8264	2.1977	2.6147	1.0882	3.3160	4.2919	3.3451	4.2919	4.7525	2.3511	2.9314	2.3795	3.5907	1.7508		4.1302	3.5907
H19	3.2102	2.0755	3.2376	2.1977	3.8264	2.6147	3.3160	1.0882	3.3451	4.2919	2.9314	2.3511	4.7525	4.2919	3.5907	2.3795	3.5907	4.1302		1.7508
H20	3.2102	2.0755	3.8264	2.1977	3.2376	3.3160	2.6147	1.0882	4.2919	4.7525	2.3511	2.9314	4.2919	3.3451	4.1302	3.5907	2.3795	3.5907	1.7508

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.041	N1	C3	H9	108.190
N1	C3	H10	108.190	N1	C4	C8	110.041
N1	C4	H11	108.190	N1	C4	H12	108.190
N1	C5	C7	110.041	N1	C5	H13	108.190
N1	C5	H14	108.190	N2	C6	C3	110.041
N2	C6	H15	108.190	N2	C6	H16	108.190
N2	C7	C5	110.041	N2	C7	H17	108.190
N2	C7	H18	108.190	N2	C8	C4	110.041
N2	C8	H19	108.190	N2	C8	H20	108.190
C3	N1	C4	108.896	C3	N1	C5	108.896
C3	C6	H15	111.584	C3	C6	H16	111.584
C4	N1	C5	108.896	C4	C8	H19	111.584
C4	C8	H20	111.584	C5	C6	H15	101.687
C5	C6	H16	151.185	C6	N2	C7	108.896
C6	N2	C8	108.896	C6	C3	H9	111.584
C6	C3	H10	111.584	C7	N2	C8	108.896
C7	C5	H13	111.584	C7	C5	H14	111.584
C8	C4	H11	111.584	C8	C4	H12	111.584
H9	C3	H10	107.105	H11	C4	H12	107.106
H13	C5	H14	107.106	H15	C6	H16	107.105
H17	C7	H18	107.106	H19	C8	H20	107.106

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: CISD/6-31G*

States and conformations

	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: CISD/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)