CCCBDB calculation results Page

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

Energy calculated at QCISD(T)/6-31G*

	hartrees
Energy at 0K	-344.271082
Energy at 298.15K
Nuclear repulsion energy	423.279458

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(T)/6-31G*

Rotational Constants (cm^-1) from geometry optimized at QCISD(T)/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD(T)/6-31G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.296
N2	0.000	0.000	-1.296
C3	0.000	1.384	0.780
C4	1.198	-0.692	0.780
C5	-1.198	-0.692	0.780
C6	0.000	1.384	-0.780
C7	-1.198	-0.692	-0.780
C8	1.198	-0.692	-0.780
H9	0.887	1.893	1.186
H10	-0.887	1.893	1.186
H11	1.196	-1.715	1.186
H12	2.083	-0.179	1.186
H13	-2.083	-0.179	1.186
H14	-1.196	-1.715	1.186
H15	-0.887	1.893	-1.186
H16	0.887	1.893	-1.186
H17	-1.196	-1.715	-1.186
H18	-2.083	-0.179	-1.186
H19	2.083	-0.179	-1.186
H20	1.196	-1.715	-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		2.5929	1.4768	1.4768	1.4768	2.4955	2.4955	2.4955	2.0936	2.0936	2.0936	2.0936	2.0936	2.0936	3.2453	3.2453	3.2453	3.2453	3.2453	3.2453
N2	2.5929		2.4955	2.4955	2.4955	1.4768	1.4768	1.4768	3.2453	3.2453	3.2453	3.2453	3.2453	3.2453	2.0936	2.0936	2.0936	2.0936	2.0936	2.0936
C3	1.4768	2.4955		2.3966	2.3966	1.5606	2.8599	2.8599	1.1002	1.1002	3.3459	2.6352	2.6352	3.3459	2.2161	2.2161	3.8595	3.2626	3.2626	3.8595
C4	1.4768	2.4955	2.3966		2.3966	2.8599	2.8599	1.5606	2.6352	3.3459	1.1002	1.1002	3.3459	2.6352	3.8595	3.2626	3.2626	3.8595	2.2161	2.2161
C5	1.4768	2.4955	2.3966	2.3966		2.8599	1.5606	2.8599	3.3459	2.6352	2.6352	3.3459	1.1002	1.1002	3.2626	3.8595	2.2161	2.2161	3.8595	3.2626
C6	2.4955	1.4768	1.5606	2.8599	2.8599		2.3966	2.3966	2.2161	2.2161	3.8595	3.2626	3.2626	3.8595	1.1002	1.1002	3.3459	2.6352	2.6352	3.3459
C7	2.4955	1.4768	2.8599	2.8599	1.5606	2.3966		2.3966	3.8595	3.2626	3.2626	3.8595	2.2161	2.2161	2.6352	3.3459	1.1002	1.1002	3.3459	2.6352
C8	2.4955	1.4768	2.8599	1.5606	2.8599	2.3966	2.3966		3.2626	3.8595	2.2161	2.2161	3.8595	3.2626	3.3459	2.6352	2.6352	3.3459	1.1002	1.1002
H9	2.0936	3.2453	1.1002	2.6352	3.3459	2.2161	3.8595	3.2626		1.7737	3.6212	2.3924	3.6212	4.1661	2.9612	2.3712	4.7937	4.3285	3.3684	4.3285
H10	2.0936	3.2453	1.1002	3.3459	2.6352	2.2161	3.2626	3.8595	1.7737		4.1661	3.6212	2.3924	3.6212	2.3712	2.9612	4.3285	3.3684	4.3285	4.7937
H11	2.0936	3.2453	3.3459	1.1002	2.6352	3.8595	3.2626	2.2161	3.6212	4.1661		1.7737	3.6212	2.3924	4.7937	4.3285	3.3684	4.3285	2.9612	2.3712
H12	2.0936	3.2453	2.6352	1.1002	3.3459	3.2626	3.8595	2.2161	2.3924	3.6212	1.7737		4.1661	3.6212	4.3285	3.3684	4.3285	4.7937	2.3712	2.9612
H13	2.0936	3.2453	2.6352	3.3459	1.1002	3.2626	2.2161	3.8595	3.6212	2.3924	3.6212	4.1661		1.7737	3.3684	4.3285	2.9612	2.3712	4.7937	4.3285
H14	2.0936	3.2453	3.3459	2.6352	1.1002	3.8595	2.2161	3.2626	4.1661	3.6212	2.3924	3.6212	1.7737		4.3285	4.7937	2.3712	2.9612	4.3285	3.3684
H15	3.2453	2.0936	2.2161	3.8595	3.2626	1.1002	2.6352	3.3459	2.9612	2.3712	4.7937	4.3285	3.3684	4.3285		1.7737	3.6212	2.3924	3.6212	4.1661
H16	3.2453	2.0936	2.2161	3.2626	3.8595	1.1002	3.3459	2.6352	2.3712	2.9612	4.3285	3.3684	4.3285	4.7937	1.7737		4.1661	3.6212	2.3924	3.6212
H17	3.2453	2.0936	3.8595	3.2626	2.2161	3.3459	1.1002	2.6352	4.7937	4.3285	3.3684	4.3285	2.9612	2.3712	3.6212	4.1661		1.7737	3.6212	2.3924
H18	3.2453	2.0936	3.2626	3.8595	2.2161	2.6352	1.1002	3.3459	4.3285	3.3684	4.3285	4.7937	2.3712	2.9612	2.3924	3.6212	1.7737		4.1661	3.6212
H19	3.2453	2.0936	3.2626	2.2161	3.8595	2.6352	3.3459	1.1002	3.3684	4.3285	2.9612	2.3712	4.7937	4.3285	3.6212	2.3924	3.6212	4.1661		1.7737
H20	3.2453	2.0936	3.8595	2.2161	3.2626	3.3459	2.6352	1.1002	4.3285	4.7937	2.3712	2.9612	4.3285	3.3684	4.1661	3.6212	2.3924	3.6212	1.7737

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.458	N1	C3	H9	107.769
N1	C3	H10	107.769	N1	C4	C8	110.458
N1	C4	H11	107.769	N1	C4	H12	107.769
N1	C5	C7	110.458	N1	C5	H13	107.769
N1	C5	H14	107.769	N2	C6	C3	110.458
N2	C6	H15	107.769	N2	C6	H16	107.769
N2	C7	C5	110.458	N2	C7	H17	107.769
N2	C7	H18	107.769	N2	C8	C4	110.458
N2	C8	H19	107.769	N2	C8	H20	107.769
C3	N1	C4	108.467	C3	N1	C5	108.467
C3	C6	H15	111.617	C3	C6	H16	111.617
C4	N1	C5	108.467	C4	C8	H19	111.617
C4	C8	H20	111.617	C5	C6	H15	101.502
C5	C6	H16	151.033	C6	N2	C7	108.467
C6	N2	C8	108.467	C6	C3	H9	111.617
C6	C3	H10	111.617	C7	N2	C8	108.467
C7	C5	H13	111.617	C7	C5	H14	111.617
C8	C4	H11	111.617	C8	C4	H12	111.617
H9	C3	H10	107.429	H11	C4	H12	107.429
H13	C5	H14	107.429	H15	C6	H16	107.429
H17	C7	H18	107.429	H19	C8	H20	107.429

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: QCISD(T)/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: QCISD(T)/6-31G*

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)