CCCBDB calculation results Page

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

Energy calculated at PBEPBE/6-31G**

	hartrees
Energy at 0K	-344.892591
Energy at 298.15K	-344.909541
Nuclear repulsion energy	422.419479

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 PBEPBE/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2976	2935	0.00
2	A₁'	1450	1430	0.00
3	A₁'	1317	1299	0.00
4	A₁'	942	930	0.00
5	A₁'	798	787	0.00
6	A₁'	589	581	0.00
7	A₁"	3008	2967	0.00
8	A₁"	1224	1208	0.00
9	A₁"	992	979	0.00
10	A₁"	105	103	0.00
11	A₂'	3028	2986	0.00
12	A₂'	1163	1147	0.00
13	A₂'	789	779	0.00
14	A₂"	2964	2923	118.80
15	A₂"	1445	1425	3.56
16	A₂"	1337	1319	7.10
17	A₂"	971	958	17.54
18	A₂"	745	735	58.43
19	E'	3033	2991	85.00
19	E'	3033	2991	85.00
20	E'	2970	2929	111.28
20	E'	2970	2929	111.30
21	E'	1445	1425	9.43
21	E'	1445	1425	9.43
22	E'	1316	1298	6.61
22	E'	1316	1298	6.61
23	E'	1288	1270	0.28
23	E'	1288	1270	0.28
24	E'	1053	1039	34.49
24	E'	1053	1039	34.49
25	E'	880	868	2.65
25	E'	880	868	2.65
26	E'	805	794	4.16
26	E'	805	794	4.17
27	E'	413	407	0.00
27	E'	413	407	0.00
28	E"	3010	2969	0.00
28	E"	3010	2969	0.00
29	E"	2964	2923	0.00
29	E"	2964	2923	0.00
30	E"	1434	1414	0.00
30	E"	1434	1414	0.00
31	E"	1304	1286	0.00
31	E"	1304	1286	0.00
32	E"	1284	1266	0.00
32	E"	1284	1266	0.00
33	E"	1164	1148	0.00
33	E"	1164	1148	0.00
34	E"	1016	1002	0.00
34	E"	1016	1002	0.00
35	E"	568	560	0.00
35	E"	568	560	0.00
36	E"	334	329	0.00
36	E"	334	329	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39200.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 38662.9 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 PBEPBE/6-31G**

A	B	C
0.08812	0.08259	0.08259

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

Geometric Data calculated at PBEPBE/6-31G**

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.297
N2	0.000	0.000	-1.297
C3	0.000	1.385	0.784
C4	1.200	-0.693	0.784
C5	-1.200	-0.693	0.784
C6	0.000	1.385	-0.784
C7	-1.200	-0.693	-0.784
C8	1.200	-0.693	-0.784
H9	0.891	1.897	1.190
H10	-0.891	1.897	1.190
H11	1.198	-1.720	1.190
H12	2.088	-0.177	1.190
H13	-2.088	-0.177	1.190
H14	-1.198	-1.720	1.190
H15	-0.891	1.897	-1.190
H16	0.891	1.897	-1.190
H17	-1.198	-1.720	-1.190
H18	-2.088	-0.177	-1.190
H19	2.088	-0.177	-1.190
H20	1.198	-1.720	-1.190

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		2.5937	1.4773	1.4773	1.4773	2.4997	2.4997	2.4997	2.0985	2.0985	2.0985	2.0985	2.0985	2.0985	3.2522	3.2522	3.2522	3.2522	3.2522	3.2522
N2	2.5937		2.4997	2.4997	2.4997	1.4773	1.4773	1.4773	3.2522	3.2522	3.2522	3.2522	3.2522	3.2522	2.0985	2.0985	2.0985	2.0985	2.0985	2.0985
C3	1.4773	2.4997		2.3995	2.3995	1.5677	2.8663	2.8663	1.1047	1.1047	3.3529	2.6396	2.6396	3.3529	2.2252	2.2252	3.8696	3.2709	3.2709	3.8696
C4	1.4773	2.4997	2.3995		2.3995	2.8663	2.8663	1.5677	2.6396	3.3529	1.1047	1.1047	3.3529	2.6396	3.8696	3.2709	3.2709	3.8696	2.2252	2.2252
C5	1.4773	2.4997	2.3995	2.3995		2.8663	1.5677	2.8663	3.3529	2.6396	2.6396	3.3529	1.1047	1.1047	3.2709	3.8696	2.2252	2.2252	3.8696	3.2709
C6	2.4997	1.4773	1.5677	2.8663	2.8663		2.3995	2.3995	2.2252	2.2252	3.8696	3.2709	3.2709	3.8696	1.1047	1.1047	3.3529	2.6396	2.6396	3.3529
C7	2.4997	1.4773	2.8663	2.8663	1.5677	2.3995		2.3995	3.8696	3.2709	3.2709	3.8696	2.2252	2.2252	2.6396	3.3529	1.1047	1.1047	3.3529	2.6396
C8	2.4997	1.4773	2.8663	1.5677	2.8663	2.3995	2.3995		3.2709	3.8696	2.2252	2.2252	3.8696	3.2709	3.3529	2.6396	2.6396	3.3529	1.1047	1.1047
H9	2.0985	3.2522	1.1047	2.6396	3.3529	2.2252	3.8696	3.2709		1.7815	3.6300	2.3950	3.6300	4.1766	2.9730	2.3801	4.8072	4.3407	3.3766	4.3407
H10	2.0985	3.2522	1.1047	3.3529	2.6396	2.2252	3.2709	3.8696	1.7815		4.1766	3.6300	2.3950	3.6300	2.3801	2.9730	4.3407	3.3766	4.3407	4.8072
H11	2.0985	3.2522	3.3529	1.1047	2.6396	3.8696	3.2709	2.2252	3.6300	4.1766		1.7815	3.6300	2.3950	4.8072	4.3407	3.3766	4.3407	2.9730	2.3801
H12	2.0985	3.2522	2.6396	1.1047	3.3529	3.2709	3.8696	2.2252	2.3950	3.6300	1.7815		4.1766	3.6300	4.3407	3.3766	4.3407	4.8072	2.3801	2.9730
H13	2.0985	3.2522	2.6396	3.3529	1.1047	3.2709	2.2252	3.8696	3.6300	2.3950	3.6300	4.1766		1.7815	3.3766	4.3407	2.9730	2.3801	4.8072	4.3407
H14	2.0985	3.2522	3.3529	2.6396	1.1047	3.8696	2.2252	3.2709	4.1766	3.6300	2.3950	3.6300	1.7815		4.3407	4.8072	2.3801	2.9730	4.3407	3.3766
H15	3.2522	2.0985	2.2252	3.8696	3.2709	1.1047	2.6396	3.3529	2.9730	2.3801	4.8072	4.3407	3.3766	4.3407		1.7815	3.6300	2.3950	3.6300	4.1766
H16	3.2522	2.0985	2.2252	3.2709	3.8696	1.1047	3.3529	2.6396	2.3801	2.9730	4.3407	3.3766	4.3407	4.8072	1.7815		4.1766	3.6300	2.3950	3.6300
H17	3.2522	2.0985	3.8696	3.2709	2.2252	3.3529	1.1047	2.6396	4.8072	4.3407	3.3766	4.3407	2.9730	2.3801	3.6300	4.1766		1.7815	3.6300	2.3950
H18	3.2522	2.0985	3.2709	3.8696	2.2252	2.6396	1.1047	3.3529	4.3407	3.3766	4.3407	4.8072	2.3801	2.9730	2.3950	3.6300	1.7815		4.1766	3.6300
H19	3.2522	2.0985	3.2709	2.2252	3.8696	2.6396	3.3529	1.1047	3.3766	4.3407	2.9730	2.3801	4.8072	4.3407	3.6300	2.3950	3.6300	4.1766		1.7815
H20	3.2522	2.0985	3.8696	2.2252	3.2709	3.3529	2.6396	1.1047	4.3407	4.8072	2.3801	2.9730	4.3407	3.3766	4.1766	3.6300	2.3950	3.6300	1.7815

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.319	N1	C3	H9	107.859
N1	C3	H10	107.859	N1	C4	C8	110.319
N1	C4	H11	107.859	N1	C4	H12	107.859
N1	C5	C7	110.319	N1	C5	H13	107.859
N1	C5	H14	107.859	N2	C6	C3	110.319
N2	C6	H15	107.859	N2	C6	H16	107.859
N2	C7	C5	110.319	N2	C7	H17	107.859
N2	C7	H18	107.859	N2	C8	C4	110.319
N2	C8	H19	107.859	N2	C8	H20	107.859
C3	N1	C4	108.610	C3	N1	C5	108.610
C3	C6	H15	111.575	C3	C6	H16	111.575
C4	N1	C5	108.610	C4	C8	H19	111.575
C4	C8	H20	111.575	C5	C6	H15	101.503
C5	C6	H16	150.984	C6	N2	C7	108.610
C6	N2	C8	108.610	C6	C3	H9	111.575
C6	C3	H10	111.575	C7	N2	C8	108.610
C7	C5	H13	111.575	C7	C5	H14	111.575
C8	C4	H11	111.575	C8	C4	H12	111.575
H9	C3	H10	107.485	H11	C4	H12	107.485
H13	C5	H14	107.485	H15	C6	H16	107.485
H17	C7	H18	107.485	H19	C8	H20	107.485

Electronic energy levels

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

Number	Element	Mulliken
1	N	-0.361
2	N	-0.361
3	C	-0.108
4	C	-0.108
5	C	-0.108
6	C	-0.108
7	C	-0.108
8	C	-0.108
9	H	0.114
10	H	0.114
11	H	0.114
12	H	0.114
13	H	0.114
14	H	0.114
15	H	0.114
16	H	0.114
17	H	0.114
18	H	0.114
19	H	0.114
20	H	0.114

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	-46.762	0.000	0.000
y	0.000	-46.762	0.000
z	0.000	0.000	-57.059

Traceless
	x	y	z
x	5.148	0.000	0.000
y	0.000	5.148	0.000
z	0.000	0.000	-10.297

Polar
3z²-r²	-20.594
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	11.463	0.000	0.000
y	0.000	11.463	0.000
z	0.000	0.000	9.861

<r²> (average value of r²) Å²

<r²>	215.811
(<r²>)^1/2	14.691

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: PBEPBE/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: PBEPBE/6-31G**

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)