CCCBDB calculation results Page

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

Energy calculated at B3PW91/STO-3G

	hartrees
Energy at 0K	-341.032559
Energy at 298.15K	-341.049203
Nuclear repulsion energy	415.566131

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁'	3357	2971	0.00
2	A₁'	1658	1467	0.00
3	A₁'	1452	1285	0.00
4	A₁'	1061	939	0.00
5	A₁'	828	733	0.00
6	A₁'	600	531	0.00
7	A₁"	3466	3067	0.00
8	A₁"	1362	1206	0.00
9	A₁"	1071	948	0.00
10	A₁"	102	90	0.00
11	A₂'	3474	3074	0.00
12	A₂'	1266	1121	0.00
13	A₂'	858	760	0.00
14	A₂"	3354	2968	9.09
15	A₂"	1647	1457	0.59
16	A₂"	1493	1322	5.33
17	A₂"	1016	900	6.23
18	A₂"	765	677	37.35
19	E'	3478	3078	2.35
19	E'	3478	3078	2.35
20	E'	3355	2969	7.49
20	E'	3355	2969	7.49
21	E'	1651	1461	2.76
21	E'	1651	1461	2.76
22	E'	1438	1272	0.01
22	E'	1438	1272	0.01
23	E'	1407	1245	0.55
23	E'	1407	1245	0.55
24	E'	1167	1033	6.26
24	E'	1167	1033	6.26
25	E'	989	875	1.75
25	E'	989	875	1.75
26	E'	889	787	6.18
26	E'	889	787	6.18
27	E'	423	374	0.41
27	E'	423	374	0.41
28	E"	3467	3069	0.00
28	E"	3467	3069	0.00
29	E"	3353	2967	0.00
29	E"	3353	2967	0.00
30	E"	1641	1453	0.00
30	E"	1641	1453	0.00
31	E"	1461	1293	0.00
31	E"	1461	1293	0.00
32	E"	1402	1241	0.00
32	E"	1402	1241	0.00
33	E"	1278	1131	0.00
33	E"	1278	1131	0.00
34	E"	1097	971	0.00
34	E"	1097	971	0.00
35	E"	593	525	0.00
35	E"	593	525	0.00
36	E"	322	285	0.00
36	E"	322	285	0.00

Unscaled Zero Point Vibrational Energy (zpe) 43824.1 cm^-1
Scaled (by 0.885) Zero Point Vibrational Energy (zpe) 38784.4 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 B3PW91/STO-3G

A	B	C
0.08555	0.07959	0.07959

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

Geometric Data calculated at B3PW91/STO-3G

Point Group is D_3h

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.360
N2	0.000	0.000	-1.360
C3	0.000	1.408	0.788
C4	1.219	-0.704	0.788
C5	-1.219	-0.704	0.788
C6	0.000	1.408	-0.788
C7	-1.219	-0.704	-0.788
C8	1.219	-0.704	-0.788
H9	0.895	1.922	1.179
H10	-0.895	1.922	1.179
H11	1.217	-1.736	1.179
H12	2.112	-0.186	1.179
H13	-2.112	-0.186	1.179
H14	-1.217	-1.736	1.179
H15	-0.895	1.922	-1.179
H16	0.895	1.922	-1.179
H17	-1.217	-1.736	-1.179
H18	-2.112	-0.186	-1.179
H19	2.112	-0.186	-1.179
H20	1.217	-1.736	-1.179

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		2.7191	1.5194	1.5194	1.5194	2.5678	2.5678	2.5678	2.1277	2.1277	2.1277	2.1277	2.1277	2.1277	3.3076	3.3076	3.3076	3.3076	3.3076	3.3076
N2	2.7191		2.5678	2.5678	2.5678	1.5194	1.5194	1.5194	3.3076	3.3076	3.3076	3.3076	3.3076	3.3076	2.1277	2.1277	2.1277	2.1277	2.1277	2.1277
C3	1.5194	2.5678		2.4383	2.4383	1.5760	2.9033	2.9033	1.1037	1.1037	3.3937	2.6746	2.6746	3.3937	2.2215	2.2215	3.9031	3.2970	3.2970	3.9031
C4	1.5194	2.5678	2.4383		2.4383	2.9033	2.9033	1.5760	2.6746	3.3937	1.1037	1.1037	3.3937	2.6746	3.9031	3.2970	3.2970	3.9031	2.2215	2.2215
C5	1.5194	2.5678	2.4383	2.4383		2.9033	1.5760	2.9033	3.3937	2.6746	2.6746	3.3937	1.1037	1.1037	3.2970	3.9031	2.2215	2.2215	3.9031	3.2970
C6	2.5678	1.5194	1.5760	2.9033	2.9033		2.4383	2.4383	2.2215	2.2215	3.9031	3.2970	3.2970	3.9031	1.1037	1.1037	3.3937	2.6746	2.6746	3.3937
C7	2.5678	1.5194	2.9033	2.9033	1.5760	2.4383		2.4383	3.9031	3.2970	3.2970	3.9031	2.2215	2.2215	2.6746	3.3937	1.1037	1.1037	3.3937	2.6746
C8	2.5678	1.5194	2.9033	1.5760	2.9033	2.4383	2.4383		3.2970	3.9031	2.2215	2.2215	3.9031	3.2970	3.3937	2.6746	2.6746	3.3937	1.1037	1.1037
H9	2.1277	3.3076	1.1037	2.6746	3.3937	2.2215	3.9031	3.2970		1.7896	3.6721	2.4342	3.6721	4.2238	2.9605	2.3584	4.8376	4.3642	3.3893	4.3642
H10	2.1277	3.3076	1.1037	3.3937	2.6746	2.2215	3.2970	3.9031	1.7896		4.2238	3.6721	2.4342	3.6721	2.3584	2.9605	4.3642	3.3893	4.3642	4.8376
H11	2.1277	3.3076	3.3937	1.1037	2.6746	3.9031	3.2970	2.2215	3.6721	4.2238		1.7896	3.6721	2.4342	4.8376	4.3642	3.3893	4.3642	2.9605	2.3584
H12	2.1277	3.3076	2.6746	1.1037	3.3937	3.2970	3.9031	2.2215	2.4342	3.6721	1.7896		4.2238	3.6721	4.3642	3.3893	4.3642	4.8376	2.3584	2.9605
H13	2.1277	3.3076	2.6746	3.3937	1.1037	3.2970	2.2215	3.9031	3.6721	2.4342	3.6721	4.2238		1.7896	3.3893	4.3642	2.9605	2.3584	4.8376	4.3642
H14	2.1277	3.3076	3.3937	2.6746	1.1037	3.9031	2.2215	3.2970	4.2238	3.6721	2.4342	3.6721	1.7896		4.3642	4.8376	2.3584	2.9605	4.3642	3.3893
H15	3.3076	2.1277	2.2215	3.9031	3.2970	1.1037	2.6746	3.3937	2.9605	2.3584	4.8376	4.3642	3.3893	4.3642		1.7896	3.6721	2.4342	3.6721	4.2238
H16	3.3076	2.1277	2.2215	3.2970	3.9031	1.1037	3.3937	2.6746	2.3584	2.9605	4.3642	3.3893	4.3642	4.8376	1.7896		4.2238	3.6721	2.4342	3.6721
H17	3.3076	2.1277	3.9031	3.2970	2.2215	3.3937	1.1037	2.6746	4.8376	4.3642	3.3893	4.3642	2.9605	2.3584	3.6721	4.2238		1.7896	3.6721	2.4342
H18	3.3076	2.1277	3.2970	3.9031	2.2215	2.6746	1.1037	3.3937	4.3642	3.3893	4.3642	4.8376	2.3584	2.9605	2.4342	3.6721	1.7896		4.2238	3.6721
H19	3.3076	2.1277	3.2970	2.2215	3.9031	2.6746	3.3937	1.1037	3.3893	4.3642	2.9605	2.3584	4.8376	4.3642	3.6721	2.4342	3.6721	4.2238		1.7896
H20	3.3076	2.1277	3.9031	2.2215	3.2970	3.3937	2.6746	1.1037	4.3642	4.8376	2.3584	2.9605	4.3642	3.3893	4.2238	3.6721	2.4342	3.6721	1.7896

picture of Triethylenediamine state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	112.096	N1	C3	H9	107.360
N1	C3	H10	107.360	N1	C4	C8	112.096
N1	C4	H11	107.360	N1	C4	H12	107.360
N1	C5	C7	112.096	N1	C5	H13	107.360
N1	C5	H14	107.360	N2	C6	C3	112.096
N2	C6	H15	107.360	N2	C6	H16	107.360
N2	C7	C5	112.096	N2	C7	H17	107.360
N2	C7	H18	107.360	N2	C8	C4	112.096
N2	C8	H19	107.360	N2	C8	H20	107.360
C3	N1	C4	106.723	C3	N1	C5	106.723
C3	C6	H15	110.758	C3	C6	H16	110.758
C4	N1	C5	106.723	C4	C8	H19	110.758
C4	C8	H20	110.758	C5	C6	H15	101.001
C5	C6	H16	150.658	C6	N2	C7	106.723
C6	N2	C8	106.723	C6	C3	H9	110.758
C6	C3	H10	110.758	C7	N2	C8	106.723
C7	C5	H13	110.758	C7	C5	H14	110.758
C8	C4	H11	110.758	C8	C4	H12	110.758
H9	C3	H10	108.337	H11	C4	H12	108.337
H13	C5	H14	108.337	H15	C6	H16	108.337
H17	C7	H18	108.337	H19	C8	H20	108.337

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/STO-3G Charges (e)

Number	Element	Mulliken
1	N	-0.222
2	N	-0.222
3	C	-0.089
4	C	-0.089
5	C	-0.089
6	C	-0.089
7	C	-0.089
8	C	-0.089
9	H	0.081
10	H	0.081
11	H	0.081
12	H	0.081
13	H	0.081
14	H	0.081
15	H	0.081
16	H	0.081
17	H	0.081
18	H	0.081
19	H	0.081
20	H	0.081

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	-43.591	0.000	0.000
y	0.000	-43.591	0.000
z	0.000	0.000	-54.428

Traceless
	x	y	z
x	5.418	0.000	0.000
y	0.000	5.418	0.000
z	0.000	0.000	-10.837

Polar
3z²-r²	-21.674
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	6.421	0.000	0.000
y	0.000	6.421	0.000
z	0.000	0.000	5.027

<r²> (average value of r²) Å²

<r²>	219.682
(<r²>)^1/2	14.822

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3PW91/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: B3PW91/STO-3G

States and conformations

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)