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	-343.546000
Energy at 298.15K	-343.563305
Nuclear repulsion energy	421.547360

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'	3157	2960	0.00
2	A₁'	1611	1511	0.00
3	A₁'	1428	1339	0.00
4	A₁'	996	934	0.00
5	A₁'	832	780	0.00
6	A₁'	636	596	0.00
7	A₁"	3175	2977	0.00
8	A₁"	1336	1253	0.00
9	A₁"	1068	1002	0.00
10	A₁"	67	63	0.00
11	A₂'	3197	2999	0.00
12	A₂'	1246	1168	0.00
13	A₂'	850	797	0.00
14	A₂"	3137	2942	108.87
15	A₂"	1599	1500	6.67
16	A₂"	1463	1372	1.14
17	A₂"	1030	966	26.53
18	A₂"	751	704	80.55
19	E'	3208	3008	83.33
19	E'	3208	3008	83.33
20	E'	3145	2949	91.90
20	E'	3145	2949	91.90
21	E'	1596	1497	11.19
21	E'	1596	1497	11.19
22	E'	1417	1329	8.74
22	E'	1417	1329	8.74
23	E'	1401	1314	0.02
23	E'	1401	1314	0.02
24	E'	1124	1054	36.37
24	E'	1124	1054	36.37
25	E'	934	876	4.78
25	E'	934	876	4.78
26	E'	873	819	7.03
26	E'	873	819	7.03
27	E'	443	415	0.12
27	E'	443	415	0.12
28	E"	3180	2983	0.00
28	E"	3180	2983	0.00
29	E"	3133	2938	0.00
29	E"	3133	2938	0.00
30	E"	1586	1487	0.00
30	E"	1586	1487	0.00
31	E"	1427	1338	0.00
31	E"	1427	1338	0.00
32	E"	1395	1308	0.00
32	E"	1395	1308	0.00
33	E"	1278	1198	0.00
33	E"	1278	1198	0.00
34	E"	1071	1005	0.00
34	E"	1071	1005	0.00
35	E"	606	569	0.00
35	E"	606	569	0.00
36	E"	331	310	0.00
36	E"	331	310	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41935.0 cm^-1
Scaled (by 0.9378) Zero Point Vibrational Energy (zpe) 39326.7 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 CISD/6-31G

A	B	C
0.08645	0.08250	0.08250

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	1.274
N2	0.000	0.000	-1.274
C3	0.000	1.403	0.784
C4	1.215	-0.702	0.784
C5	-1.215	-0.702	0.784
C6	0.000	1.403	-0.784
C7	-1.215	-0.702	-0.784
C8	1.215	-0.702	-0.784
H9	0.881	1.904	1.190
H10	-0.881	1.904	1.190
H11	1.209	-1.715	1.190
H12	2.089	-0.189	1.190
H13	-2.089	-0.189	1.190
H14	-1.209	-1.715	1.190
H15	-0.881	1.904	-1.190
H16	0.881	1.904	-1.190
H17	-1.209	-1.715	-1.190
H18	-2.089	-0.189	-1.190
H19	2.089	-0.189	-1.190
H20	1.209	-1.715	-1.190

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		2.5483	1.4864	1.4864	1.4864	2.4910	2.4910	2.4910	2.0996	2.0996	2.0996	2.0996	2.0996	2.0996	3.2362	3.2362	3.2362	3.2362	3.2362	3.2362
N2	2.5483		2.4910	2.4910	2.4910	1.4864	1.4864	1.4864	3.2362	3.2362	3.2362	3.2362	3.2362	3.2362	2.0996	2.0996	2.0996	2.0996	2.0996	2.0996
C3	1.4864	2.4910		2.4304	2.4304	1.5679	2.8923	2.8923	1.0916	1.0916	3.3686	2.6582	2.6582	3.3686	2.2188	2.2188	3.8832	3.2860	3.2860	3.8832
C4	1.4864	2.4910	2.4304		2.4304	2.8923	2.8923	1.5679	2.6582	3.3686	1.0916	1.0916	3.3686	2.6582	3.8832	3.2860	3.2860	3.8832	2.2188	2.2188
C5	1.4864	2.4910	2.4304	2.4304		2.8923	1.5679	2.8923	3.3686	2.6582	2.6582	3.3686	1.0916	1.0916	3.2860	3.8832	2.2188	2.2188	3.8832	3.2860
C6	2.4910	1.4864	1.5679	2.8923	2.8923		2.4304	2.4304	2.2188	2.2188	3.8832	3.2860	3.2860	3.8832	1.0916	1.0916	3.3686	2.6582	2.6582	3.3686
C7	2.4910	1.4864	2.8923	2.8923	1.5679	2.4304		2.4304	3.8832	3.2860	3.2860	3.8832	2.2188	2.2188	2.6582	3.3686	1.0916	1.0916	3.3686	2.6582
C8	2.4910	1.4864	2.8923	1.5679	2.8923	2.4304	2.4304		3.2860	3.8832	2.2188	2.2188	3.8832	3.2860	3.3686	2.6582	2.6582	3.3686	1.0916	1.0916
H9	2.0996	3.2362	1.0916	2.6582	3.3686	2.2188	3.8832	3.2860		1.7616	3.6337	2.4171	3.6337	4.1787	2.9610	2.3800	4.8089	4.3437	3.3921	4.3437
H10	2.0996	3.2362	1.0916	3.3686	2.6582	2.2188	3.2860	3.8832	1.7616		4.1787	3.6337	2.4171	3.6337	2.3800	2.9610	4.3437	3.3921	4.3437	4.8089
H11	2.0996	3.2362	3.3686	1.0916	2.6582	3.8832	3.2860	2.2188	3.6337	4.1787		1.7616	3.6337	2.4171	4.8089	4.3437	3.3921	4.3437	2.9610	2.3800
H12	2.0996	3.2362	2.6582	1.0916	3.3686	3.2860	3.8832	2.2188	2.4171	3.6337	1.7616		4.1787	3.6337	4.3437	3.3921	4.3437	4.8089	2.3800	2.9610
H13	2.0996	3.2362	2.6582	3.3686	1.0916	3.2860	2.2188	3.8832	3.6337	2.4171	3.6337	4.1787		1.7616	3.3921	4.3437	2.9610	2.3800	4.8089	4.3437
H14	2.0996	3.2362	3.3686	2.6582	1.0916	3.8832	2.2188	3.2860	4.1787	3.6337	2.4171	3.6337	1.7616		4.3437	4.8089	2.3800	2.9610	4.3437	3.3921
H15	3.2362	2.0996	2.2188	3.8832	3.2860	1.0916	2.6582	3.3686	2.9610	2.3800	4.8089	4.3437	3.3921	4.3437		1.7616	3.6337	2.4171	3.6337	4.1787
H16	3.2362	2.0996	2.2188	3.2860	3.8832	1.0916	3.3686	2.6582	2.3800	2.9610	4.3437	3.3921	4.3437	4.8089	1.7616		4.1787	3.6337	2.4171	3.6337
H17	3.2362	2.0996	3.8832	3.2860	2.2188	3.3686	1.0916	2.6582	4.8089	4.3437	3.3921	4.3437	2.9610	2.3800	3.6337	4.1787		1.7616	3.6337	2.4171
H18	3.2362	2.0996	3.2860	3.8832	2.2188	2.6582	1.0916	3.3686	4.3437	3.3921	4.3437	4.8089	2.3800	2.9610	2.4171	3.6337	1.7616		4.1787	3.6337
H19	3.2362	2.0996	3.2860	2.2188	3.8832	2.6582	3.3686	1.0916	3.3921	4.3437	2.9610	2.3800	4.8089	4.3437	3.6337	2.4171	3.6337	4.1787		1.7616
H20	3.2362	2.0996	3.8832	2.2188	3.2860	3.3686	2.6582	1.0916	4.3437	4.8089	2.3800	2.9610	4.3437	3.3921	4.1787	3.6337	2.4171	3.6337	1.7616

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.257	N1	C3	H9	108.087
N1	C3	H10	108.087	N1	C4	C8	109.257
N1	C4	H11	108.087	N1	C4	H12	108.087
N1	C5	C7	109.257	N1	C5	H13	108.087
N1	C5	H14	108.087	N2	C6	C3	109.257
N2	C6	H15	108.087	N2	C6	H16	108.087
N2	C7	C5	109.257	N2	C7	H17	108.087
N2	C7	H18	108.087	N2	C8	C4	109.257
N2	C8	H19	108.087	N2	C8	H20	108.087
C3	N1	C4	109.684	C3	N1	C5	109.684
C3	C6	H15	111.837	C3	C6	H16	111.837
C4	N1	C5	109.684	C4	C8	H19	111.837
C4	C8	H20	111.837	C5	C6	H15	101.332
C5	C6	H16	150.995	C6	N2	C7	109.684
C6	N2	C8	109.684	C6	C3	H9	111.837
C6	C3	H10	111.837	C7	N2	C8	109.684
C7	C5	H13	111.837	C7	C5	H14	111.837
C8	C4	H11	111.837	C8	C4	H12	111.837
H9	C3	H10	107.593	H11	C4	H12	107.594
H13	C5	H14	107.594	H15	C6	H16	107.593
H17	C7	H18	107.594	H19	C8	H20	107.594

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)