CCCBDB calculation results Page

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

Energy calculated at BLYP/STO-3G

	hartrees
Energy at 0K	-340.890148
Energy at 298.15K	-340.906356
Nuclear repulsion energy	408.390015

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 BLYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3224	2983	0.00
2	A₁'	1605	1485	0.00
3	A₁'	1383	1279	0.00
4	A₁'	977	904	0.00
5	A₁'	748	692	0.00
6	A₁'	577	534	0.00
7	A₁"	3331	3082	0.00
8	A₁"	1311	1213	0.00
9	A₁"	1028	951	0.00
10	A₁"	111	102	0.00
11	A₂'	3340	3090	0.00
12	A₂'	1215	1124	0.00
13	A₂'	828	766	0.00
14	A₂"	3222	2981	14.96
15	A₂"	1595	1476	0.01
16	A₂"	1430	1323	5.69
17	A₂"	963	891	4.95
18	A₂"	692	640	27.09
19	E'	3344	3094	6.79
19	E'	3344	3094	6.79
20	E'	3223	2982	12.17
20	E'	3223	2982	12.17
21	E'	1599	1480	1.45
21	E'	1599	1480	1.45
22	E'	1363	1261	0.32
22	E'	1363	1261	0.32
23	E'	1344	1243	0.02
23	E'	1344	1243	0.02
24	E'	1061	982	2.92
24	E'	1061	982	2.92
25	E'	919	850	0.59
25	E'	919	850	0.59
26	E'	848	785	5.82
26	E'	848	785	5.82
27	E'	403	373	0.36
27	E'	403	373	0.36
28	E"	3332	3083	0.00
28	E"	3332	3083	0.00
29	E"	3222	2981	0.00
29	E"	3222	2981	0.00
30	E"	1591	1472	0.00
30	E"	1591	1472	0.00
31	E"	1388	1284	0.00
31	E"	1388	1284	0.00
32	E"	1345	1245	0.00
32	E"	1345	1245	0.00
33	E"	1213	1122	0.00
33	E"	1213	1122	0.00
34	E"	1012	936	0.00
34	E"	1012	936	0.00
35	E"	560	518	0.00
35	E"	560	518	0.00
36	E"	308	285	0.00
36	E"	308	285	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41864.0 cm^-1
Scaled (by 0.9252) Zero Point Vibrational Energy (zpe) 38732.6 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 BLYP/STO-3G

A	B	C
0.08275	0.07666	0.07666

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

Geometric Data calculated at BLYP/STO-3G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.400
N2	0.000	0.000	-1.400
C3	0.000	1.433	0.799
C4	1.241	-0.717	0.799
C5	-1.241	-0.717	0.799
C6	0.000	1.433	-0.799
C7	-1.241	-0.717	-0.799
C8	1.241	-0.717	-0.799
H9	0.904	1.949	1.193
H10	-0.904	1.949	1.193
H11	1.235	-1.757	1.193
H12	2.140	-0.191	1.193
H13	-2.140	-0.191	1.193
H14	-1.235	-1.757	1.193
H15	-0.904	1.949	-1.193
H16	0.904	1.949	-1.193
H17	-1.235	-1.757	-1.193
H18	-2.140	-0.191	-1.193
H19	2.140	-0.191	-1.193
H20	1.235	-1.757	-1.193

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		2.7992	1.5540	1.5540	1.5540	2.6245	2.6245	2.6245	2.1582	2.1582	2.1582	2.1582	2.1582	2.1582	3.3671	3.3671	3.3671	3.3671	3.3671	3.3671
N2	2.7992		2.6245	2.6245	2.6245	1.5540	1.5540	1.5540	3.3671	3.3671	3.3671	3.3671	3.3671	3.3671	2.1582	2.1582	2.1582	2.1582	2.1582	2.1582
C3	1.5540	2.6245		2.4824	2.4824	1.5980	2.9523	2.9523	1.1130	1.1130	3.4442	2.7153	2.7153	3.4442	2.2477	2.2477	3.9593	3.3446	3.3446	3.9593
C4	1.5540	2.6245	2.4824		2.4824	2.9523	2.9523	1.5980	2.7153	3.4442	1.1130	1.1130	3.4442	2.7153	3.9593	3.3446	3.3446	3.9593	2.2477	2.2477
C5	1.5540	2.6245	2.4824	2.4824		2.9523	1.5980	2.9523	3.4442	2.7153	2.7153	3.4442	1.1130	1.1130	3.3446	3.9593	2.2477	2.2477	3.9593	3.3446
C6	2.6245	1.5540	1.5980	2.9523	2.9523		2.4824	2.4824	2.2477	2.2477	3.9593	3.3446	3.3446	3.9593	1.1130	1.1130	3.4442	2.7153	2.7153	3.4442
C7	2.6245	1.5540	2.9523	2.9523	1.5980	2.4824		2.4824	3.9593	3.3446	3.3446	3.9593	2.2477	2.2477	2.7153	3.4442	1.1130	1.1130	3.4442	2.7153
C8	2.6245	1.5540	2.9523	1.5980	2.9523	2.4824	2.4824		3.3446	3.9593	2.2477	2.2477	3.9593	3.3446	3.4442	2.7153	2.7153	3.4442	1.1130	1.1130
H9	2.1582	3.3671	1.1130	2.7153	3.4442	2.2477	3.9593	3.3446		1.8086	3.7209	2.4709	3.7209	4.2795	2.9943	2.3864	4.8999	4.4204	3.4351	4.4204
H10	2.1582	3.3671	1.1130	3.4442	2.7153	2.2477	3.3446	3.9593	1.8086		4.2795	3.7209	2.4709	3.7209	2.3864	2.9943	4.4204	3.4351	4.4204	4.8999
H11	2.1582	3.3671	3.4442	1.1130	2.7153	3.9593	3.3446	2.2477	3.7209	4.2795		1.8086	3.7209	2.4709	4.8999	4.4204	3.4351	4.4204	2.9943	2.3864
H12	2.1582	3.3671	2.7153	1.1130	3.4442	3.3446	3.9593	2.2477	2.4709	3.7209	1.8086		4.2795	3.7209	4.4204	3.4351	4.4204	4.8999	2.3864	2.9943
H13	2.1582	3.3671	2.7153	3.4442	1.1130	3.3446	2.2477	3.9593	3.7209	2.4709	3.7209	4.2795		1.8086	3.4351	4.4204	2.9943	2.3864	4.8999	4.4204
H14	2.1582	3.3671	3.4442	2.7153	1.1130	3.9593	2.2477	3.3446	4.2795	3.7209	2.4709	3.7209	1.8086		4.4204	4.8999	2.3864	2.9943	4.4204	3.4351
H15	3.3671	2.1582	2.2477	3.9593	3.3446	1.1130	2.7153	3.4442	2.9943	2.3864	4.8999	4.4204	3.4351	4.4204		1.8086	3.7209	2.4709	3.7209	4.2795
H16	3.3671	2.1582	2.2477	3.3446	3.9593	1.1130	3.4442	2.7153	2.3864	2.9943	4.4204	3.4351	4.4204	4.8999	1.8086		4.2795	3.7209	2.4709	3.7209
H17	3.3671	2.1582	3.9593	3.3446	2.2477	3.4442	1.1130	2.7153	4.8999	4.4204	3.4351	4.4204	2.9943	2.3864	3.7209	4.2795		1.8086	3.7209	2.4709
H18	3.3671	2.1582	3.3446	3.9593	2.2477	2.7153	1.1130	3.4442	4.4204	3.4351	4.4204	4.8999	2.3864	2.9943	2.4709	3.7209	1.8086		4.2795	3.7209
H19	3.3671	2.1582	3.3446	2.2477	3.9593	2.7153	3.4442	1.1130	3.4351	4.4204	2.9943	2.3864	4.8999	4.4204	3.7209	2.4709	3.7209	4.2795		1.8086
H20	3.3671	2.1582	3.9593	2.2477	3.3446	3.4442	2.7153	1.1130	4.4204	4.8999	2.3864	2.9943	4.4204	3.4351	4.2795	3.7209	2.4709	3.7209	1.8086

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	112.735	N1	C3	H9	106.872
N1	C3	H10	106.872	N1	C4	C8	112.735
N1	C4	H11	106.872	N1	C4	H12	106.872
N1	C5	C7	112.735	N1	C5	H13	106.872
N1	C5	H14	106.872	N2	C6	C3	112.735
N2	C6	H15	106.872	N2	C6	H16	106.872
N2	C7	C5	112.735	N2	C7	H17	106.872
N2	C7	H18	106.872	N2	C8	C4	112.735
N2	C8	H19	106.872	N2	C8	H20	106.872
C3	N1	C4	106.019	C3	N1	C5	106.019
C3	C6	H15	110.742	C3	C6	H16	110.742
C4	N1	C5	106.019	C4	C8	H19	110.742
C4	C8	H20	110.742	C5	C6	H15	100.797
C5	C6	H16	150.517	C6	N2	C7	106.019
C6	N2	C8	106.019	C6	C3	H9	110.742
C6	C3	H10	110.742	C7	N2	C8	106.019
C7	C5	H13	110.742	C7	C5	H14	110.742
C8	C4	H11	110.742	C8	C4	H12	110.742
H9	C3	H10	108.677	H11	C4	H12	108.677
H13	C5	H14	108.677	H15	C6	H16	108.677
H17	C7	H18	108.677	H19	C8	H20	108.677

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.208
2	N	-0.208
3	C	-0.081
4	C	-0.081
5	C	-0.081
6	C	-0.081
7	C	-0.081
8	C	-0.081
9	H	0.075
10	H	0.075
11	H	0.075
12	H	0.075
13	H	0.075
14	H	0.075
15	H	0.075
16	H	0.075
17	H	0.075
18	H	0.075
19	H	0.075
20	H	0.075

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	-43.732	0.000	0.000
y	0.000	-43.732	0.000
z	0.000	0.000	-54.397

Traceless
	x	y	z
x	5.333	0.000	0.000
y	0.000	5.333	0.000
z	0.000	0.000	-10.666

Polar
3z²-r²	-21.331
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	6.893	0.000	0.000
y	0.000	6.893	0.000
z	0.000	0.000	5.475

<r²> (average value of r²) Å²

<r²>	226.357
(<r²>)^1/2	15.045

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: BLYP/STO-3G

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: BLYP/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)