CCCBDB calculation results Page

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

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-344.991667
Energy at 298.15K	-345.008592
Nuclear repulsion energy	423.621720

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	2960	2940	0.00
2	A₁'	1436	1426	0.00
3	A₁'	1297	1288	0.00
4	A₁'	934	928	0.00
5	A₁'	793	788	0.00
6	A₁'	586	582	0.00
7	A₁"	2985	2964	0.00
8	A₁"	1219	1210	0.00
9	A₁"	988	981	0.00
10	A₁"	98	97	0.00
11	A₂'	3007	2986	0.00
12	A₂'	1154	1146	0.00
13	A₂'	785	779	0.00
14	A₂"	2948	2928	123.08
15	A₂"	1432	1422	6.38
16	A₂"	1328	1319	2.95
17	A₂"	969	962	22.31
18	A₂"	741	736	60.41
19	E'	3011	2991	91.98
19	E'	3011	2991	91.99
20	E'	2955	2934	126.19
20	E'	2955	2934	126.24
21	E'	1433	1423	12.52
21	E'	1433	1423	12.52
22	E'	1305	1296	8.03
22	E'	1305	1296	8.03
23	E'	1271	1262	0.18
23	E'	1271	1262	0.18
24	E'	1043	1036	39.15
24	E'	1043	1036	39.15
25	E'	873	867	3.04
25	E'	873	867	3.04
26	E'	801	795	3.61
26	E'	801	795	3.61
27	E'	406	403	0.00
27	E'	406	403	0.00
28	E"	2986	2966	0.00
28	E"	2986	2966	0.00
29	E"	2948	2927	0.00
29	E"	2948	2927	0.00
30	E"	1423	1414	0.00
30	E"	1423	1414	0.00
31	E"	1293	1284	0.00
31	E"	1293	1284	0.00
32	E"	1278	1269	0.00
32	E"	1278	1269	0.00
33	E"	1160	1152	0.00
33	E"	1160	1152	0.00
34	E"	1010	1003	0.00
34	E"	1010	1003	0.00
35	E"	564	560	0.00
35	E"	564	560	0.00
36	E"	324	321	0.00
36	E"	324	321	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38910.9 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 38642.4 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/cc-pVTZ

A	B	C
0.08844	0.08312	0.08312

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.289
N2	0.000	0.000	-1.289
C3	0.000	1.383	0.782
C4	1.198	-0.692	0.782
C5	-1.198	-0.692	0.782
C6	0.000	1.383	-0.782
C7	-1.198	-0.692	-0.782
C8	1.198	-0.692	-0.782
H9	0.888	1.893	1.185
H10	-0.888	1.893	1.185
H11	1.195	-1.716	1.185
H12	2.084	-0.177	1.185
H13	-2.084	-0.177	1.185
H14	-1.195	-1.716	1.185
H15	-0.888	1.893	-1.185
H16	0.888	1.893	-1.185
H17	-1.195	-1.716	-1.185
H18	-2.084	-0.177	-1.185
H19	2.084	-0.177	-1.185
H20	1.195	-1.716	-1.185

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		2.5770	1.4730	1.4730	1.4730	2.4898	2.4898	2.4898	2.0936	2.0936	2.0936	2.0936	2.0936	2.0936	3.2393	3.2393	3.2393	3.2393	3.2393	3.2393
N2	2.5770		2.4898	2.4898	2.4898	1.4730	1.4730	1.4730	3.2393	3.2393	3.2393	3.2393	3.2393	3.2393	2.0936	2.0936	2.0936	2.0936	2.0936	2.0936
C3	1.4730	2.4898		2.3956	2.3956	1.5636	2.8608	2.8608	1.1010	1.1010	3.3459	2.6341	2.6341	3.3459	2.2179	2.2179	3.8603	3.2628	3.2628	3.8603
C4	1.4730	2.4898	2.3956		2.3956	2.8608	2.8608	1.5636	2.6341	3.3459	1.1010	1.1010	3.3459	2.6341	3.8603	3.2628	3.2628	3.8603	2.2179	2.2179
C5	1.4730	2.4898	2.3956	2.3956		2.8608	1.5636	2.8608	3.3459	2.6341	2.6341	3.3459	1.1010	1.1010	3.2628	3.8603	2.2179	2.2179	3.8603	3.2628
C6	2.4898	1.4730	1.5636	2.8608	2.8608		2.3956	2.3956	2.2179	2.2179	3.8603	3.2628	3.2628	3.8603	1.1010	1.1010	3.3459	2.6341	2.6341	3.3459
C7	2.4898	1.4730	2.8608	2.8608	1.5636	2.3956		2.3956	3.8603	3.2628	3.2628	3.8603	2.2179	2.2179	2.6341	3.3459	1.1010	1.1010	3.3459	2.6341
C8	2.4898	1.4730	2.8608	1.5636	2.8608	2.3956	2.3956		3.2628	3.8603	2.2179	2.2179	3.8603	3.2628	3.3459	2.6341	2.6341	3.3459	1.1010	1.1010
H9	2.0936	3.2393	1.1010	2.6341	3.3459	2.2179	3.8603	3.2628		1.7768	3.6218	2.3903	3.6218	4.1671	2.9628	2.3709	4.7943	4.3288	3.3667	4.3288
H10	2.0936	3.2393	1.1010	3.3459	2.6341	2.2179	3.2628	3.8603	1.7768		4.1671	3.6218	2.3903	3.6218	2.3709	2.9628	4.3288	3.3667	4.3288	4.7943
H11	2.0936	3.2393	3.3459	1.1010	2.6341	3.8603	3.2628	2.2179	3.6218	4.1671		1.7768	3.6218	2.3903	4.7943	4.3288	3.3667	4.3288	2.9628	2.3709
H12	2.0936	3.2393	2.6341	1.1010	3.3459	3.2628	3.8603	2.2179	2.3903	3.6218	1.7768		4.1671	3.6218	4.3288	3.3667	4.3288	4.7943	2.3709	2.9628
H13	2.0936	3.2393	2.6341	3.3459	1.1010	3.2628	2.2179	3.8603	3.6218	2.3903	3.6218	4.1671		1.7768	3.3667	4.3288	2.9628	2.3709	4.7943	4.3288
H14	2.0936	3.2393	3.3459	2.6341	1.1010	3.8603	2.2179	3.2628	4.1671	3.6218	2.3903	3.6218	1.7768		4.3288	4.7943	2.3709	2.9628	4.3288	3.3667
H15	3.2393	2.0936	2.2179	3.8603	3.2628	1.1010	2.6341	3.3459	2.9628	2.3709	4.7943	4.3288	3.3667	4.3288		1.7768	3.6218	2.3903	3.6218	4.1671
H16	3.2393	2.0936	2.2179	3.2628	3.8603	1.1010	3.3459	2.6341	2.3709	2.9628	4.3288	3.3667	4.3288	4.7943	1.7768		4.1671	3.6218	2.3903	3.6218
H17	3.2393	2.0936	3.8603	3.2628	2.2179	3.3459	1.1010	2.6341	4.7943	4.3288	3.3667	4.3288	2.9628	2.3709	3.6218	4.1671		1.7768	3.6218	2.3903
H18	3.2393	2.0936	3.2628	3.8603	2.2179	2.6341	1.1010	3.3459	4.3288	3.3667	4.3288	4.7943	2.3709	2.9628	2.3903	3.6218	1.7768		4.1671	3.6218
H19	3.2393	2.0936	3.2628	2.2179	3.8603	2.6341	3.3459	1.1010	3.3667	4.3288	2.9628	2.3709	4.7943	4.3288	3.6218	2.3903	3.6218	4.1671		1.7768
H20	3.2393	2.0936	3.8603	2.2179	3.2628	3.3459	2.6341	1.1010	4.3288	4.7943	2.3709	2.9628	4.3288	3.3667	4.1671	3.6218	2.3903	3.6218	1.7768

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.120	N1	C3	H9	107.982
N1	C3	H10	107.982	N1	C4	C8	110.120
N1	C4	H11	107.982	N1	C4	H12	107.982
N1	C5	C7	110.120	N1	C5	H13	107.982
N1	C5	H14	107.982	N2	C6	C3	110.120
N2	C6	H15	107.982	N2	C6	H16	107.982
N2	C7	C5	110.120	N2	C7	H17	107.982
N2	C7	H18	107.982	N2	C8	C4	110.120
N2	C8	H19	107.982	N2	C8	H20	107.982
C3	N1	C4	108.815	C3	N1	C5	108.815
C3	C6	H15	111.506	C3	C6	H16	111.506
C4	N1	C5	108.815	C4	C8	H19	111.506
C4	C8	H20	111.506	C5	C6	H15	101.441
C5	C6	H16	150.937	C6	N2	C7	108.815
C6	N2	C8	108.815	C6	C3	H9	111.506
C6	C3	H10	111.506	C7	N2	C8	108.815
C7	C5	H13	111.506	C7	C5	H14	111.506
C8	C4	H11	111.506	C8	C4	H12	111.506
H9	C3	H10	107.595	H11	C4	H12	107.595
H13	C5	H14	107.595	H15	C6	H16	107.595
H17	C7	H18	107.595	H19	C8	H20	107.595

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	N	-0.143
2	N	-0.143
3	C	-0.085
4	C	-0.085
5	C	-0.085
6	C	-0.085
7	C	-0.085
8	C	-0.085
9	H	0.066
10	H	0.066
11	H	0.066
12	H	0.066
13	H	0.066
14	H	0.066
15	H	0.066
16	H	0.066
17	H	0.066
18	H	0.066
19	H	0.066
20	H	0.066

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	-47.752	0.000	0.000
y	0.000	-47.752	0.000
z	0.000	0.000	-57.777

Traceless
	x	y	z
x	5.013	0.000	0.000
y	0.000	5.013	0.000
z	0.000	0.000	-10.025

Polar
3z²-r²	-20.051
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	12.788	0.000	0.000
y	0.000	12.788	0.000
z	0.000	0.000	11.655

<r²> (average value of r²) Å²

<r²>	215.363
(<r²>)^1/2	14.675

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: PBEPBE/cc-pVTZ

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/cc-pVTZ

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)