CCCBDB calculation results Page

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

Energy calculated at mPW1PW91/6-31G

	hartrees
Energy at 0K	-345.147249
Energy at 298.15K	-345.164459
Nuclear repulsion energy	422.863382

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 mPW1PW91/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3093	2928	0.00
2	A₁'	1540	1458	0.00
3	A₁'	1368	1295	0.00
4	A₁'	973	921	0.00
5	A₁'	820	776	0.00
6	A₁'	610	578	0.00
7	A₁"	3126	2960	0.00
8	A₁"	1290	1221	0.00
9	A₁"	1043	988	0.00
10	A₁"	105	99	0.00
11	A₂'	3147	2979	0.00
12	A₂'	1217	1152	0.00
13	A₂'	825	781	0.00
14	A₂"	3078	2914	114.50
15	A₂"	1534	1452	10.13
16	A₂"	1405	1330	0.26
17	A₂"	1007	953	17.93
18	A₂"	733	693	75.40
19	E'	3156	2987	77.77
19	E'	3156	2987	77.78
20	E'	3086	2921	102.67
20	E'	3086	2921	102.71
21	E'	1531	1450	18.00
21	E'	1531	1450	18.01
22	E'	1379	1305	8.28
22	E'	1379	1305	8.28
23	E'	1349	1277	1.13
23	E'	1349	1277	1.13
24	E'	1096	1037	32.58
24	E'	1096	1037	32.58
25	E'	919	870	3.12
25	E'	919	870	3.12
26	E'	845	800	6.89
26	E'	845	800	6.89
27	E'	426	403	0.05
27	E'	426	403	0.05
28	E"	3130	2963	0.00
28	E"	3130	2963	0.00
29	E"	3077	2913	0.00
29	E"	3077	2913	0.00
30	E"	1523	1441	0.00
30	E"	1523	1441	0.00
31	E"	1374	1301	0.00
31	E"	1374	1301	0.00
32	E"	1357	1285	0.00
32	E"	1357	1285	0.00
33	E"	1232	1166	0.00
33	E"	1232	1166	0.00
34	E"	1053	997	0.00
34	E"	1053	997	0.00
35	E"	591	560	0.00
35	E"	591	560	0.00
36	E"	336	318	0.00
36	E"	336	318	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40914.7 cm^-1
Scaled (by 0.9466) Zero Point Vibrational Energy (zpe) 38729.9 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 mPW1PW91/6-31G

A	B	C
0.08716	0.08306	0.08306

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

Geometric Data calculated at mPW1PW91/6-31G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.272
N2	0.000	0.000	-1.272
C3	0.000	1.397	0.781
C4	1.209	-0.698	0.781
C5	-1.209	-0.698	0.781
C6	0.000	1.397	-0.781
C7	-1.209	-0.698	-0.781
C8	1.209	-0.698	-0.781
H9	0.883	1.898	1.188
H10	-0.883	1.898	1.188
H11	1.202	-1.714	1.188
H12	2.085	-0.184	1.188
H13	-2.085	-0.184	1.188
H14	-1.202	-1.714	1.188
H15	-0.883	1.898	-1.188
H16	0.883	1.898	-1.188
H17	-1.202	-1.714	-1.188
H18	-2.085	-0.184	-1.188
H19	2.085	-0.184	-1.188
H20	1.202	-1.714	-1.188

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		2.5432	1.4802	1.4802	1.4802	2.4825	2.4825	2.4825	2.0951	2.0951	2.0951	2.0951	2.0951	2.0951	3.2297	3.2297	3.2297	3.2297	3.2297	3.2297
N2	2.5432		2.4825	2.4825	2.4825	1.4802	1.4802	1.4802	3.2297	3.2297	3.2297	3.2297	3.2297	3.2297	2.0951	2.0951	2.0951	2.0951	2.0951	2.0951
C3	1.4802	2.4825		2.4188	2.4188	1.5617	2.8792	2.8792	1.0942	1.0942	3.3593	2.6480	2.6480	3.3593	2.2152	2.2152	3.8724	3.2745	3.2745	3.8724
C4	1.4802	2.4825	2.4188		2.4188	2.8792	2.8792	1.5617	2.6480	3.3593	1.0942	1.0942	3.3593	2.6480	3.8724	3.2745	3.2745	3.8724	2.2152	2.2152
C5	1.4802	2.4825	2.4188	2.4188		2.8792	1.5617	2.8792	3.3593	2.6480	2.6480	3.3593	1.0942	1.0942	3.2745	3.8724	2.2152	2.2152	3.8724	3.2745
C6	2.4825	1.4802	1.5617	2.8792	2.8792		2.4188	2.4188	2.2152	2.2152	3.8724	3.2745	3.2745	3.8724	1.0942	1.0942	3.3593	2.6480	2.6480	3.3593
C7	2.4825	1.4802	2.8792	2.8792	1.5617	2.4188		2.4188	3.8724	3.2745	3.2745	3.8724	2.2152	2.2152	2.6480	3.3593	1.0942	1.0942	3.3593	2.6480
C8	2.4825	1.4802	2.8792	1.5617	2.8792	2.4188	2.4188		3.2745	3.8724	2.2152	2.2152	3.8724	3.2745	3.3593	2.6480	2.6480	3.3593	1.0942	1.0942
H9	2.0951	3.2297	1.0942	2.6480	3.3593	2.2152	3.8724	3.2745		1.7665	3.6259	2.4040	3.6259	4.1706	2.9605	2.3756	4.7997	4.3348	3.3798	4.3348
H10	2.0951	3.2297	1.0942	3.3593	2.6480	2.2152	3.2745	3.8724	1.7665		4.1706	3.6259	2.4040	3.6259	2.3756	2.9605	4.3348	3.3798	4.3348	4.7997
H11	2.0951	3.2297	3.3593	1.0942	2.6480	3.8724	3.2745	2.2152	3.6259	4.1706		1.7665	3.6259	2.4040	4.7997	4.3348	3.3798	4.3348	2.9605	2.3756
H12	2.0951	3.2297	2.6480	1.0942	3.3593	3.2745	3.8724	2.2152	2.4040	3.6259	1.7665		4.1706	3.6259	4.3348	3.3798	4.3348	4.7997	2.3756	2.9605
H13	2.0951	3.2297	2.6480	3.3593	1.0942	3.2745	2.2152	3.8724	3.6259	2.4040	3.6259	4.1706		1.7665	3.3798	4.3348	2.9605	2.3756	4.7997	4.3348
H14	2.0951	3.2297	3.3593	2.6480	1.0942	3.8724	2.2152	3.2745	4.1706	3.6259	2.4040	3.6259	1.7665		4.3348	4.7997	2.3756	2.9605	4.3348	3.3798
H15	3.2297	2.0951	2.2152	3.8724	3.2745	1.0942	2.6480	3.3593	2.9605	2.3756	4.7997	4.3348	3.3798	4.3348		1.7665	3.6259	2.4040	3.6259	4.1706
H16	3.2297	2.0951	2.2152	3.2745	3.8724	1.0942	3.3593	2.6480	2.3756	2.9605	4.3348	3.3798	4.3348	4.7997	1.7665		4.1706	3.6259	2.4040	3.6259
H17	3.2297	2.0951	3.8724	3.2745	2.2152	3.3593	1.0942	2.6480	4.7997	4.3348	3.3798	4.3348	2.9605	2.3756	3.6259	4.1706		1.7665	3.6259	2.4040
H18	3.2297	2.0951	3.2745	3.8724	2.2152	2.6480	1.0942	3.3593	4.3348	3.3798	4.3348	4.7997	2.3756	2.9605	2.4040	3.6259	1.7665		4.1706	3.6259
H19	3.2297	2.0951	3.2745	2.2152	3.8724	2.6480	3.3593	1.0942	3.3798	4.3348	2.9605	2.3756	4.7997	4.3348	3.6259	2.4040	3.6259	4.1706		1.7665
H20	3.2297	2.0951	3.8724	2.2152	3.2745	3.3593	2.6480	1.0942	4.3348	4.7997	2.3756	2.9605	4.3348	3.3798	4.1706	3.6259	2.4040	3.6259	1.7665

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.361	N1	C3	H9	108.001
N1	C3	H10	108.001	N1	C4	C8	109.361
N1	C4	H11	108.001	N1	C4	H12	108.001
N1	C5	C7	109.361	N1	C5	H13	108.001
N1	C5	H14	108.001	N2	C6	C3	109.361
N2	C6	H15	108.001	N2	C6	H16	108.001
N2	C7	C5	109.361	N2	C7	H17	108.001
N2	C7	H18	108.001	N2	C8	C4	109.361
N2	C8	H19	108.001	N2	C8	H20	108.001
C3	N1	C4	109.581	C3	N1	C5	109.581
C3	C6	H15	111.835	C3	C6	H16	111.835
C4	N1	C5	109.581	C4	C8	H19	111.835
C4	C8	H20	111.835	C5	C6	H15	101.307
C5	C6	H16	150.956	C6	N2	C7	109.581
C6	N2	C8	109.581	C6	C3	H9	111.835
C6	C3	H10	111.835	C7	N2	C8	109.581
C7	C5	H13	111.835	C7	C5	H14	111.835
C8	C4	H11	111.835	C8	C4	H12	111.835
H9	C3	H10	107.658	H11	C4	H12	107.658
H13	C5	H14	107.658	H15	C6	H16	107.658
H17	C7	H18	107.658	H19	C8	H20	107.658

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31G Charges (e)

Number	Element	Mulliken
1	N	-0.428
2	N	-0.428
3	C	-0.206
4	C	-0.206
5	C	-0.206
6	C	-0.206
7	C	-0.206
8	C	-0.206
9	H	0.174
10	H	0.174
11	H	0.174
12	H	0.174
13	H	0.174
14	H	0.174
15	H	0.174
16	H	0.174
17	H	0.174
18	H	0.174
19	H	0.174
20	H	0.174

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	-45.863	0.000	0.000
y	0.000	-45.863	0.000
z	0.000	0.000	-58.823

Traceless
	x	y	z
x	6.480	0.000	0.000
y	0.000	6.480	0.000
z	0.000	0.000	-12.959

Polar
3z²-r²	-25.919
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	10.786	0.000	0.000
y	0.000	10.785	0.000
z	0.000	0.000	9.128

<r²> (average value of r²) Å²

<r²>	215.659
(<r²>)^1/2	14.685

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: mPW1PW91/6-31G

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: mPW1PW91/6-31G

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)