CCCBDB calculation results Page

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

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-345.276865
Energy at 298.15K	-345.293986
Nuclear repulsion energy	425.524410

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3048	2934	0.00
2	A₁'	1508	1452	0.00
3	A₁'	1366	1315	0.00
4	A₁'	979	942	0.00
5	A₁'	824	794	0.00
6	A₁'	607	584	0.00
7	A₁"	3067	2953	0.00
8	A₁"	1270	1223	0.00
9	A₁"	1026	988	0.00
10	A₁"	73	70	0.00
11	A₂'	3090	2974	0.00
12	A₂'	1208	1163	0.00
13	A₂'	806	776	0.00
14	A₂"	3033	2920	135.79
15	A₂"	1500	1444	8.82
16	A₂"	1387	1335	1.97
17	A₂"	1001	964	20.25
18	A₂"	779	750	72.78
19	E'	3097	2981	108.56
19	E'	3097	2981	108.56
20	E'	3039	2926	128.76
20	E'	3039	2926	128.79
21	E'	1499	1443	14.96
21	E'	1499	1443	14.96
22	E'	1368	1317	9.66
22	E'	1368	1317	9.66
23	E'	1334	1285	0.72
23	E'	1334	1285	0.72
24	E'	1099	1058	42.60
24	E'	1099	1058	42.60
25	E'	908	874	3.14
25	E'	908	874	3.14
26	E'	825	795	4.93
26	E'	825	795	4.93
27	E'	422	407	0.00
27	E'	422	407	0.00
28	E"	3071	2956	0.00
28	E"	3071	2956	0.00
29	E"	3030	2917	0.00
29	E"	3030	2917	0.00
30	E"	1487	1431	0.00
30	E"	1487	1431	0.00
31	E"	1355	1305	0.00
31	E"	1355	1305	0.00
32	E"	1334	1284	0.00
32	E"	1334	1284	0.00
33	E"	1208	1163	0.00
33	E"	1208	1163	0.00
34	E"	1053	1014	0.00
34	E"	1053	1014	0.00
35	E"	588	566	0.00
35	E"	588	566	0.00
36	E"	334	322	0.00
36	E"	334	322	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40336.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 38832.0 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 B3PW91/6-311G*

A	B	C
0.08927	0.08383	0.08383

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.282
N2	0.000	0.000	-1.282
C3	0.000	1.376	0.779
C4	1.192	-0.688	0.779
C5	-1.192	-0.688	0.779
C6	0.000	1.376	-0.779
C7	-1.192	-0.688	-0.779
C8	1.192	-0.688	-0.779
H9	0.881	1.886	1.183
H10	-0.881	1.886	1.183
H11	1.193	-1.706	1.183
H12	2.074	-0.180	1.183
H13	-2.074	-0.180	1.183
H14	-1.193	-1.706	1.183
H15	-0.881	1.886	-1.183
H16	0.881	1.886	-1.183
H17	-1.193	-1.706	-1.183
H18	-2.074	-0.180	-1.183
H19	2.074	-0.180	-1.183
H20	1.193	-1.706	-1.183

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		2.5648	1.4657	1.4657	1.4657	2.4787	2.4787	2.4787	2.0842	2.0842	2.0842	2.0842	2.0842	2.0842	3.2272	3.2272	3.2272	3.2272	3.2272	3.2272
N2	2.5648		2.4787	2.4787	2.4787	1.4657	1.4657	1.4657	3.2272	3.2272	3.2272	3.2272	3.2272	3.2272	2.0842	2.0842	2.0842	2.0842	2.0842	2.0842
C3	1.4657	2.4787		2.3842	2.3842	1.5578	2.8480	2.8480	1.0952	1.0952	3.3301	2.6247	2.6247	3.3301	2.2106	2.2106	3.8440	3.2521	3.2521	3.8440
C4	1.4657	2.4787	2.3842		2.3842	2.8480	2.8480	1.5578	2.6247	3.3301	1.0952	1.0952	3.3301	2.6247	3.8440	3.2521	3.2521	3.8440	2.2106	2.2106
C5	1.4657	2.4787	2.3842	2.3842		2.8480	1.5578	2.8480	3.3301	2.6247	2.6247	3.3301	1.0952	1.0952	3.2521	3.8440	2.2106	2.2106	3.8440	3.2521
C6	2.4787	1.4657	1.5578	2.8480	2.8480		2.3842	2.3842	2.2106	2.2106	3.8440	3.2521	3.2521	3.8440	1.0952	1.0952	3.3301	2.6247	2.6247	3.3301
C7	2.4787	1.4657	2.8480	2.8480	1.5578	2.3842		2.3842	3.8440	3.2521	3.2521	3.8440	2.2106	2.2106	2.6247	3.3301	1.0952	1.0952	3.3301	2.6247
C8	2.4787	1.4657	2.8480	1.5578	2.8480	2.3842	2.3842		3.2521	3.8440	2.2106	2.2106	3.8440	3.2521	3.3301	2.6247	2.6247	3.3301	1.0952	1.0952
H9	2.0842	3.2272	1.0952	2.6247	3.3301	2.2106	3.8440	3.2521		1.7618	3.6059	2.3863	3.6059	4.1481	2.9506	2.3668	4.7758	4.3133	3.3610	4.3133
H10	2.0842	3.2272	1.0952	3.3301	2.6247	2.2106	3.2521	3.8440	1.7618		4.1481	3.6059	2.3863	3.6059	2.3668	2.9506	4.3133	3.3610	4.3133	4.7758
H11	2.0842	3.2272	3.3301	1.0952	2.6247	3.8440	3.2521	2.2106	3.6059	4.1481		1.7618	3.6059	2.3863	4.7758	4.3133	3.3610	4.3133	2.9506	2.3668
H12	2.0842	3.2272	2.6247	1.0952	3.3301	3.2521	3.8440	2.2106	2.3863	3.6059	1.7618		4.1481	3.6059	4.3133	3.3610	4.3133	4.7758	2.3668	2.9506
H13	2.0842	3.2272	2.6247	3.3301	1.0952	3.2521	2.2106	3.8440	3.6059	2.3863	3.6059	4.1481		1.7618	3.3610	4.3133	2.9506	2.3668	4.7758	4.3133
H14	2.0842	3.2272	3.3301	2.6247	1.0952	3.8440	2.2106	3.2521	4.1481	3.6059	2.3863	3.6059	1.7618		4.3133	4.7758	2.3668	2.9506	4.3133	3.3610
H15	3.2272	2.0842	2.2106	3.8440	3.2521	1.0952	2.6247	3.3301	2.9506	2.3668	4.7758	4.3133	3.3610	4.3133		1.7618	3.6059	2.3863	3.6059	4.1481
H16	3.2272	2.0842	2.2106	3.2521	3.8440	1.0952	3.3301	2.6247	2.3668	2.9506	4.3133	3.3610	4.3133	4.7758	1.7618		4.1481	3.6059	2.3863	3.6059
H17	3.2272	2.0842	3.8440	3.2521	2.2106	3.3301	1.0952	2.6247	4.7758	4.3133	3.3610	4.3133	2.9506	2.3668	3.6059	4.1481		1.7618	3.6059	2.3863
H18	3.2272	2.0842	3.2521	3.8440	2.2106	2.6247	1.0952	3.3301	4.3133	3.3610	4.3133	4.7758	2.3668	2.9506	2.3863	3.6059	1.7618		4.1481	3.6059
H19	3.2272	2.0842	3.2521	2.2106	3.8440	2.6247	3.3301	1.0952	3.3610	4.3133	2.9506	2.3668	4.7758	4.3133	3.6059	2.3863	3.6059	4.1481		1.7618
H20	3.2272	2.0842	3.8440	2.2106	3.2521	3.3301	2.6247	1.0952	4.3133	4.7758	2.3668	2.9506	4.3133	3.3610	4.1481	3.6059	2.3863	3.6059	1.7618

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.092	N1	C3	H9	108.076
N1	C3	H10	108.076	N1	C4	C8	110.092
N1	C4	H11	108.076	N1	C4	H12	108.076
N1	C5	C7	110.092	N1	C5	H13	108.076
N1	C5	H14	108.076	N2	C6	C3	110.092
N2	C6	H15	108.076	N2	C6	H16	108.076
N2	C7	C5	110.092	N2	C7	H17	108.076
N2	C7	H18	108.076	N2	C8	C4	110.092
N2	C8	H19	108.076	N2	C8	H20	108.076
C3	N1	C4	108.843	C3	N1	C5	108.843
C3	C6	H15	111.674	C3	C6	H16	111.674
C4	N1	C5	108.844	C4	C8	H19	111.674
C4	C8	H20	111.674	C5	C6	H15	101.702
C5	C6	H16	151.181	C6	N2	C7	108.843
C6	N2	C8	108.843	C6	C3	H9	111.674
C6	C3	H10	111.674	C7	N2	C8	108.844
C7	C5	H13	111.674	C7	C5	H14	111.674
C8	C4	H11	111.674	C8	C4	H12	111.674
H9	C3	H10	107.088	H11	C4	H12	107.088
H13	C5	H14	107.088	H15	C6	H16	107.088
H17	C7	H18	107.088	H19	C8	H20	107.088

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.236
2	N	-0.236
3	C	-0.373
4	C	-0.373
5	C	-0.373
6	C	-0.373
7	C	-0.373
8	C	-0.373
9	H	0.226
10	H	0.226
11	H	0.226
12	H	0.226
13	H	0.226
14	H	0.226
15	H	0.226
16	H	0.226
17	H	0.226
18	H	0.226
19	H	0.226
20	H	0.226

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	0.000	0.000	0.000	0.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-46.780	0.000	0.000
y	0.000	-46.780	0.000
z	0.000	0.000	-57.859

Traceless
	x	y	z
x	5.540	0.000	0.000
y	0.000	5.540	0.000
z	0.000	0.000	-11.079

Polar
3z²-r²	-22.158
x²-y²	0.000
xy	0.000
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	11.475	0.000	0.000
y	0.000	11.475	0.000
z	0.000	0.000	10.155

<r²> (average value of r²) Å²

<r²>	213.417
(<r²>)^1/2	14.609

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)