CCCBDB calculation results Page

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

Energy calculated at MP3/6-31+G**

	hartrees
Energy at 0K	-344.314937
Energy at 298.15K
HF Energy	-343.068757
Nuclear repulsion energy	425.111600

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 MP3/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31+G**

A	B	C
0.08909	0.08358	0.08358

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

Geometric Data calculated at MP3/6-31+G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.287
N2	0.000	0.000	-1.287
C3	0.000	1.378	0.780
C4	1.194	-0.689	0.780
C5	-1.194	-0.689	0.780
C6	0.000	1.378	-0.780
C7	-1.194	-0.689	-0.780
C8	1.194	-0.689	-0.780
H9	0.879	1.886	1.179
H10	-0.879	1.886	1.179
H11	1.194	-1.704	1.179
H12	2.073	-0.182	1.179
H13	-2.073	-0.182	1.179
H14	-1.194	-1.704	1.179
H15	-0.879	1.886	-1.179
H16	0.879	1.886	-1.179
H17	-1.194	-1.704	-1.179
H18	-2.073	-0.182	-1.179
H19	2.073	-0.182	-1.179
H20	1.194	-1.704	-1.179

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		2.5740	1.4684	1.4684	1.4684	2.4846	2.4846	2.4846	2.0836	2.0836	2.0836	2.0836	2.0836	2.0836	3.2270	3.2270	3.2270	3.2270	3.2270	3.2270
N2	2.5740		2.4846	2.4846	2.4846	1.4684	1.4684	1.4684	3.2270	3.2270	3.2270	3.2270	3.2270	3.2270	2.0836	2.0836	2.0836	2.0836	2.0836	2.0836
C3	1.4684	2.4846		2.3871	2.3871	1.5606	2.8519	2.8519	1.0909	1.0909	3.3296	2.6248	2.6248	3.3296	2.2071	2.2071	3.8428	3.2513	3.2513	3.8428
C4	1.4684	2.4846	2.3871		2.3871	2.8519	2.8519	1.5606	2.6248	3.3296	1.0909	1.0909	3.3296	2.6248	3.8428	3.2513	3.2513	3.8428	2.2071	2.2071
C5	1.4684	2.4846	2.3871	2.3871		2.8519	1.5606	2.8519	3.3296	2.6248	2.6248	3.3296	1.0909	1.0909	3.2513	3.8428	2.2071	2.2071	3.8428	3.2513
C6	2.4846	1.4684	1.5606	2.8519	2.8519		2.3871	2.3871	2.2071	2.2071	3.8428	3.2513	3.2513	3.8428	1.0909	1.0909	3.3296	2.6248	2.6248	3.3296
C7	2.4846	1.4684	2.8519	2.8519	1.5606	2.3871		2.3871	3.8428	3.2513	3.2513	3.8428	2.2071	2.2071	2.6248	3.3296	1.0909	1.0909	3.3296	2.6248
C8	2.4846	1.4684	2.8519	1.5606	2.8519	2.3871	2.3871		3.2513	3.8428	2.2071	2.2071	3.8428	3.2513	3.3296	2.6248	2.6248	3.3296	1.0909	1.0909
H9	2.0836	3.2270	1.0909	2.6248	3.3296	2.2071	3.8428	3.2513		1.7581	3.6041	2.3876	3.6041	4.1458	2.9420	2.3589	4.7699	4.3074	3.3564	4.3074
H10	2.0836	3.2270	1.0909	3.3296	2.6248	2.2071	3.2513	3.8428	1.7581		4.1458	3.6041	2.3876	3.6041	2.3589	2.9420	4.3074	3.3564	4.3074	4.7699
H11	2.0836	3.2270	3.3296	1.0909	2.6248	3.8428	3.2513	2.2071	3.6041	4.1458		1.7581	3.6041	2.3876	4.7699	4.3074	3.3564	4.3074	2.9420	2.3589
H12	2.0836	3.2270	2.6248	1.0909	3.3296	3.2513	3.8428	2.2071	2.3876	3.6041	1.7581		4.1458	3.6041	4.3074	3.3564	4.3074	4.7699	2.3589	2.9420
H13	2.0836	3.2270	2.6248	3.3296	1.0909	3.2513	2.2071	3.8428	3.6041	2.3876	3.6041	4.1458		1.7581	3.3564	4.3074	2.9420	2.3589	4.7699	4.3074
H14	2.0836	3.2270	3.3296	2.6248	1.0909	3.8428	2.2071	3.2513	4.1458	3.6041	2.3876	3.6041	1.7581		4.3074	4.7699	2.3589	2.9420	4.3074	3.3564
H15	3.2270	2.0836	2.2071	3.8428	3.2513	1.0909	2.6248	3.3296	2.9420	2.3589	4.7699	4.3074	3.3564	4.3074		1.7581	3.6041	2.3876	3.6041	4.1458
H16	3.2270	2.0836	2.2071	3.2513	3.8428	1.0909	3.3296	2.6248	2.3589	2.9420	4.3074	3.3564	4.3074	4.7699	1.7581		4.1458	3.6041	2.3876	3.6041
H17	3.2270	2.0836	3.8428	3.2513	2.2071	3.3296	1.0909	2.6248	4.7699	4.3074	3.3564	4.3074	2.9420	2.3589	3.6041	4.1458		1.7581	3.6041	2.3876
H18	3.2270	2.0836	3.2513	3.8428	2.2071	2.6248	1.0909	3.3296	4.3074	3.3564	4.3074	4.7699	2.3589	2.9420	2.3876	3.6041	1.7581		4.1458	3.6041
H19	3.2270	2.0836	3.2513	2.2071	3.8428	2.6248	3.3296	1.0909	3.3564	4.3074	2.9420	2.3589	4.7699	4.3074	3.6041	2.3876	3.6041	4.1458		1.7581
H20	3.2270	2.0836	3.8428	2.2071	3.2513	3.3296	2.6248	1.0909	4.3074	4.7699	2.3589	2.9420	4.3074	3.3564	4.1458	3.6041	2.3876	3.6041	1.7581

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.187	N1	C3	H9	108.101
N1	C3	H10	108.101	N1	C4	C8	110.187
N1	C4	H11	108.101	N1	C4	H12	108.101
N1	C5	C7	110.187	N1	C5	H13	108.101
N1	C5	H14	108.101	N2	C6	C3	110.187
N2	C6	H15	108.101	N2	C6	H16	108.101
N2	C7	C5	110.187	N2	C7	H17	108.101
N2	C7	H18	108.101	N2	C8	C4	110.187
N2	C8	H19	108.101	N2	C8	H20	108.101
C3	N1	C4	108.746	C3	N1	C5	108.746
C3	C6	H15	111.463	C3	C6	H16	111.463
C4	N1	C5	108.746	C4	C8	H19	111.463
C4	C8	H20	111.463	C5	C6	H15	101.563
C5	C6	H16	151.037	C6	N2	C7	108.746
C6	N2	C8	108.746	C6	C3	H9	111.463
C6	C3	H10	111.463	C7	N2	C8	108.746
C7	C5	H13	111.463	C7	C5	H14	111.463
C8	C4	H11	111.463	C8	C4	H12	111.463
H9	C3	H10	107.382	H11	C4	H12	107.382
H13	C5	H14	107.382	H15	C6	H16	107.382
H17	C7	H18	107.382	H19	C8	H20	107.382

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: MP3/6-31+G**

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: MP3/6-31+G**

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)