CCCBDB calculation results Page

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

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-344.331747
Energy at 298.15K	-344.348859
Nuclear repulsion energy	422.938641

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 QCISD/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3070	2946	0.00
2	A₁'	1503	1442	0.00
3	A₁'	1378	1322	0.00
4	A₁'	1007	966	0.00
5	A₁'	829	795	0.00
6	A₁'	605	581	0.00
7	A₁"	3096	2971	0.00
8	A₁"	1268	1216	0.00
9	A₁"	1022	980	0.00
10	A₁"	40	38	0.00
11	A₂'	3117	2990	0.00
12	A₂'	1198	1149	0.00
13	A₂'	803	770	0.00
14	A₂"	3055	2931	114.31
15	A₂"	1491	1431	4.37
16	A₂"	1393	1337	8.24
17	A₂"	1004	964	24.85
18	A₂"	789	757	63.43
19	E'	3124	2997	88.34
19	E'	3124	2997	88.34
20	E'	3063	2939	108.05
20	E'	3063	2939	108.05
21	E'	1491	1431	7.16
21	E'	1491	1431	7.16
22	E'	1367	1311	12.52
22	E'	1367	1311	12.52
23	E'	1339	1285	0.09
23	E'	1339	1285	0.09
24	E'	1125	1080	35.90
24	E'	1125	1080	35.90
25	E'	924	886	6.40
25	E'	924	886	6.40
26	E'	833	799	2.72
26	E'	833	799	2.72
27	E'	425	408	0.01
27	E'	425	408	0.01
28	E"	3100	2974	0.00
28	E"	3100	2974	0.00
29	E"	3052	2928	0.00
29	E"	3052	2928	0.00
30	E"	1477	1417	0.00
30	E"	1477	1417	0.00
31	E"	1360	1304	0.00
31	E"	1360	1304	0.00
32	E"	1328	1274	0.00
32	E"	1328	1274	0.00
33	E"	1217	1167	0.00
33	E"	1217	1167	0.00
34	E"	1065	1022	0.00
34	E"	1065	1022	0.00
35	E"	589	566	0.00
35	E"	589	566	0.00
36	E"	329	316	0.00
36	E"	329	316	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40542.2 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 38896.2 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 QCISD/cc-pVDZ

A	B	C
0.08843	0.08280	0.08280

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

Geometric Data calculated at QCISD/cc-pVDZ

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	1.382	0.782
C4	1.197	-0.691	0.782
C5	-1.197	-0.691	0.782
C6	0.000	1.382	-0.782
C7	-1.197	-0.691	-0.782
C8	1.197	-0.691	-0.782
H9	0.891	1.897	1.186
H10	-0.891	1.897	1.186
H11	1.197	-1.720	1.186
H12	2.088	-0.177	1.186
H13	-2.088	-0.177	1.186
H14	-1.197	-1.720	1.186
H15	-0.891	1.897	-1.186
H16	0.891	1.897	-1.186
H17	-1.197	-1.720	-1.186
H18	-2.088	-0.177	-1.186
H19	2.088	-0.177	-1.186
H20	1.197	-1.720	-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		2.5972	1.4753	1.4753	1.4753	2.4979	2.4979	2.4979	2.0990	2.0990	2.0990	2.0990	2.0990	2.0990	3.2503	3.2503	3.2503	3.2503	3.2503	3.2503
N2	2.5972		2.4979	2.4979	2.4979	1.4753	1.4753	1.4753	3.2503	3.2503	3.2503	3.2503	3.2503	3.2503	2.0990	2.0990	2.0990	2.0990	2.0990	2.0990
C3	1.4753	2.4979		2.3935	2.3935	1.5644	2.8594	2.8594	1.1056	1.1056	3.3497	2.6370	2.6370	3.3497	2.2208	2.2208	3.8639	3.2655	3.2655	3.8639
C4	1.4753	2.4979	2.3935		2.3935	2.8594	2.8594	1.5644	2.6370	3.3497	1.1056	1.1056	3.3497	2.6370	3.8639	3.2655	3.2655	3.8639	2.2208	2.2208
C5	1.4753	2.4979	2.3935	2.3935		2.8594	1.5644	2.8594	3.3497	2.6370	2.6370	3.3497	1.1056	1.1056	3.2655	3.8639	2.2208	2.2208	3.8639	3.2655
C6	2.4979	1.4753	1.5644	2.8594	2.8594		2.3935	2.3935	2.2208	2.2208	3.8639	3.2655	3.2655	3.8639	1.1056	1.1056	3.3497	2.6370	2.6370	3.3497
C7	2.4979	1.4753	2.8594	2.8594	1.5644	2.3935		2.3935	3.8639	3.2655	3.2655	3.8639	2.2208	2.2208	2.6370	3.3497	1.1056	1.1056	3.3497	2.6370
C8	2.4979	1.4753	2.8594	1.5644	2.8594	2.3935	2.3935		3.2655	3.8639	2.2208	2.2208	3.8639	3.2655	3.3497	2.6370	2.6370	3.3497	1.1056	1.1056
H9	2.0990	3.2503	1.1056	2.6370	3.3497	2.2208	3.8639	3.2655		1.7825	3.6303	2.3945	3.6303	4.1770	2.9666	2.3713	4.8032	4.3362	3.3700	4.3362
H10	2.0990	3.2503	1.1056	3.3497	2.6370	2.2208	3.2655	3.8639	1.7825		4.1770	3.6303	2.3945	3.6303	2.3713	2.9666	4.3362	3.3700	4.3362	4.8032
H11	2.0990	3.2503	3.3497	1.1056	2.6370	3.8639	3.2655	2.2208	3.6303	4.1770		1.7825	3.6303	2.3945	4.8032	4.3362	3.3700	4.3362	2.9666	2.3713
H12	2.0990	3.2503	2.6370	1.1056	3.3497	3.2655	3.8639	2.2208	2.3945	3.6303	1.7825		4.1770	3.6303	4.3362	3.3700	4.3362	4.8032	2.3713	2.9666
H13	2.0990	3.2503	2.6370	3.3497	1.1056	3.2655	2.2208	3.8639	3.6303	2.3945	3.6303	4.1770		1.7825	3.3700	4.3362	2.9666	2.3713	4.8032	4.3362
H14	2.0990	3.2503	3.3497	2.6370	1.1056	3.8639	2.2208	3.2655	4.1770	3.6303	2.3945	3.6303	1.7825		4.3362	4.8032	2.3713	2.9666	4.3362	3.3700
H15	3.2503	2.0990	2.2208	3.8639	3.2655	1.1056	2.6370	3.3497	2.9666	2.3713	4.8032	4.3362	3.3700	4.3362		1.7825	3.6303	2.3945	3.6303	4.1770
H16	3.2503	2.0990	2.2208	3.2655	3.8639	1.1056	3.3497	2.6370	2.3713	2.9666	4.3362	3.3700	4.3362	4.8032	1.7825		4.1770	3.6303	2.3945	3.6303
H17	3.2503	2.0990	3.8639	3.2655	2.2208	3.3497	1.1056	2.6370	4.8032	4.3362	3.3700	4.3362	2.9666	2.3713	3.6303	4.1770		1.7825	3.6303	2.3945
H18	3.2503	2.0990	3.2655	3.8639	2.2208	2.6370	1.1056	3.3497	4.3362	3.3700	4.3362	4.8032	2.3713	2.9666	2.3945	3.6303	1.7825		4.1770	3.6303
H19	3.2503	2.0990	3.2655	2.2208	3.8639	2.6370	3.3497	1.1056	3.3700	4.3362	2.9666	2.3713	4.8032	4.3362	3.6303	2.3945	3.6303	4.1770		1.7825
H20	3.2503	2.0990	3.8639	2.2208	3.2655	3.3497	2.6370	1.1056	4.3362	4.8032	2.3713	2.9666	4.3362	3.3700	4.1770	3.6303	2.3945	3.6303	1.7825

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.492	N1	C3	H9	107.978
N1	C3	H10	107.978	N1	C4	C8	110.492
N1	C4	H11	107.978	N1	C4	H12	107.978
N1	C5	C7	110.492	N1	C5	H13	107.978
N1	C5	H14	107.978	N2	C6	C3	110.492
N2	C6	H15	107.978	N2	C6	H16	107.978
N2	C7	C5	110.492	N2	C7	H17	107.978
N2	C7	H18	107.978	N2	C8	C4	110.492
N2	C8	H19	107.978	N2	C8	H20	107.978
C3	N1	C4	108.432	C3	N1	C5	108.432
C3	C6	H15	111.404	C3	C6	H16	111.404
C4	N1	C5	108.432	C4	C8	H19	111.404
C4	C8	H20	111.404	C5	C6	H15	101.538
C5	C6	H16	151.017	C6	N2	C7	108.432
C6	N2	C8	108.432	C6	C3	H9	111.404
C6	C3	H10	111.404	C7	N2	C8	108.432
C7	C5	H13	111.404	C7	C5	H14	111.404
C8	C4	H11	111.404	C8	C4	H12	111.404
H9	C3	H10	107.430	H11	C4	H12	107.430
H13	C5	H14	107.430	H15	C6	H16	107.430
H17	C7	H18	107.430	H19	C8	H20	107.430

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: QCISD/cc-pVDZ

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: QCISD/cc-pVDZ

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)