CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	D3	¹A₁

Energy calculated at HSEh1PBE/6-311G*

	hartrees
Energy at 0K	-345.020324
Energy at 298.15K	-345.037457
HF Energy	-345.020324
Nuclear repulsion energy	426.329935

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 HSEh1PBE/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3081	2957	0.00
2	A₁	3060	2936	0.00
3	A₁	1511	1450	0.00
4	A₁	1372	1317	0.00
5	A₁	1274	1223	0.00
6	A₁	1029	988	0.00
7	A₁	991	951	0.00
8	A₁	834	801	0.00
9	A₁	611	586	0.00
10	A₁	54	51	0.00
11	A₂	3104	2978	0.01
12	A₂	3045	2922	135.20
13	A₂	1502	1441	9.51
14	A₂	1391	1335	1.70
15	A₂	1212	1163	0.00
16	A₂	1008	968	20.80
17	A₂	807	775	0.01
18	A₂	789	757	73.76
19	E	3111	2985	107.68
19	E	3111	2985	107.73
20	E	3084	2960	0.03
20	E	3084	2960	0.03
21	E	3052	2929	129.11
21	E	3052	2929	129.07
22	E	3043	2920	0.00
22	E	3043	2920	0.00
23	E	1500	1440	15.74
23	E	1500	1440	15.74
24	E	1488	1428	0.00
24	E	1488	1428	0.00
25	E	1376	1320	10.93
25	E	1376	1320	10.93
26	E	1363	1308	0.00
26	E	1363	1308	0.00
27	E	1339	1285	0.77
27	E	1339	1285	0.77
28	E	1338	1284	0.00
28	E	1338	1284	0.00
29	E	1215	1166	0.00
29	E	1215	1166	0.00
30	E	1114	1069	43.56
30	E	1114	1069	43.58
31	E	1064	1021	0.00
31	E	1064	1021	0.00
32	E	918	881	3.55
32	E	918	881	3.55
33	E	829	796	4.63
33	E	829	796	4.62
34	E	592	568	0.00
34	E	592	568	0.00
35	E	426	409	0.00
35	E	426	409	0.00
36	E	336	322	0.00
36	E	336	322	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40525.1 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 38887.9 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 HSEh1PBE/6-311G*

A	B	C
0.08964	0.08417	0.08417

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

Geometric Data calculated at HSEh1PBE/6-311G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.279
N2	0.000	0.000	-1.279
C3	-0.001	1.373	0.777
C4	1.190	-0.686	0.777
C5	-1.189	-0.687	0.777
C6	0.001	1.373	-0.777
C7	-1.190	-0.686	-0.777
C8	1.189	-0.687	-0.777
H9	0.880	1.884	1.182
H10	-0.882	1.882	1.181
H11	1.192	-1.704	1.182
H12	2.071	-0.177	1.181
H13	-2.071	-0.180	1.182
H14	-1.189	-1.705	1.181
H15	-0.880	1.884	-1.182
H16	0.882	1.882	-1.181
H17	-1.192	-1.704	-1.182
H18	-2.071	-0.177	-1.181
H19	2.071	-0.180	-1.182
H20	1.189	-1.705	-1.181

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		2.5590	1.4622	1.4622	1.4622	2.4733	2.4733	2.4733	2.0815	2.0811	2.0815	2.0811	2.0815	2.0811	3.2222	3.2211	3.2222	3.2211	3.2222	3.2211
N2	2.5590		2.4733	2.4733	2.4733	1.4622	1.4622	1.4622	3.2222	3.2211	3.2222	3.2211	3.2222	3.2211	2.0815	2.0811	2.0815	2.0811	2.0815	2.0811
C3	1.4622	2.4733		2.3786	2.3786	1.5550	2.8413	2.8423	1.0950	1.0951	3.3247	2.6190	2.6202	3.3245	2.2076	2.2077	3.8376	3.2447	3.2476	3.8377
C4	1.4622	2.4733	2.3786		2.3786	2.8413	2.8423	1.5550	2.6202	3.3245	1.0950	1.0951	3.3247	2.6190	3.8376	3.2447	3.2476	3.8377	2.2076	2.2077
C5	1.4622	2.4733	2.3786	2.3786		2.8423	1.5550	2.8413	3.3247	2.6190	2.6202	3.3245	1.0950	1.0951	3.2476	3.8377	2.2076	2.2077	3.8376	3.2447
C6	2.4733	1.4622	1.5550	2.8413	2.8423		2.3786	2.3786	2.2076	2.2077	3.8376	3.2447	3.2476	3.8377	1.0950	1.0951	3.3247	2.6190	2.6202	3.3245
C7	2.4733	1.4622	2.8413	2.8423	1.5550	2.3786		2.3786	3.8376	3.2447	3.2476	3.8377	2.2076	2.2077	2.6202	3.3245	1.0950	1.0951	3.3247	2.6190
C8	2.4733	1.4622	2.8423	1.5550	2.8413	2.3786	2.3786		3.2476	3.8377	2.2076	2.2077	3.8376	3.2447	3.3247	2.6190	2.6202	3.3245	1.0950	1.0951
H9	2.0815	3.2222	1.0950	2.6202	3.3247	2.2076	3.8376	3.2476		1.7616	3.6012	2.3809	3.6012	4.1426	2.9469	2.3632	4.7699	4.3059	3.3574	4.3084
H10	2.0811	3.2211	1.0951	3.3245	2.6190	2.2077	3.2447	3.8377	1.7616		4.1426	3.6006	2.3809	3.6006	2.3632	2.9482	4.3059	3.3519	4.3084	4.7686
H11	2.0815	3.2222	3.3247	1.0950	2.6202	3.8376	3.2476	2.2076	3.6012	4.1426		1.7616	3.6012	2.3809	4.7699	4.3059	3.3574	4.3084	2.9469	2.3632
H12	2.0811	3.2211	2.6190	1.0951	3.3245	3.2447	3.8377	2.2077	2.3809	3.6006	1.7616		4.1426	3.6006	4.3059	3.3519	4.3084	4.7686	2.3632	2.9482
H13	2.0815	3.2222	2.6202	3.3247	1.0950	3.2476	2.2076	3.8376	3.6012	2.3809	3.6012	4.1426		1.7616	3.3574	4.3084	2.9469	2.3632	4.7699	4.3059
H14	2.0811	3.2211	3.3245	2.6190	1.0951	3.8377	2.2077	3.2447	4.1426	3.6006	2.3809	3.6006	1.7616		4.3084	4.7686	2.3632	2.9482	4.3059	3.3519
H15	3.2222	2.0815	2.2076	3.8376	3.2476	1.0950	2.6202	3.3247	2.9469	2.3632	4.7699	4.3059	3.3574	4.3084		1.7616	3.6012	2.3809	3.6012	4.1426
H16	3.2211	2.0811	2.2077	3.2447	3.8377	1.0951	3.3245	2.6190	2.3632	2.9482	4.3059	3.3519	4.3084	4.7686	1.7616		4.1426	3.6006	2.3809	3.6006
H17	3.2222	2.0815	3.8376	3.2476	2.2076	3.3247	1.0950	2.6202	4.7699	4.3059	3.3574	4.3084	2.9469	2.3632	3.6012	4.1426		1.7616	3.6012	2.3809
H18	3.2211	2.0811	3.2447	3.8377	2.2077	2.6190	1.0951	3.3245	4.3059	3.3519	4.3084	4.7686	2.3632	2.9482	2.3809	3.6006	1.7616		4.1426	3.6006
H19	3.2222	2.0815	3.2476	2.2076	3.8376	2.6202	3.3247	1.0950	3.3574	4.3084	2.9469	2.3632	4.7699	4.3059	3.6012	2.3809	3.6012	4.1426		1.7616
H20	3.2211	2.0811	3.8377	2.2077	3.2447	3.3245	2.6190	1.0951	4.3084	4.7686	2.3632	2.9482	4.3059	3.3519	4.1426	3.6006	2.3809	3.6006	1.7616

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.079	N1	C3	H9	108.110
N1	C3	H10	108.084	N1	C4	C8	110.079
N1	C4	H11	108.110	N1	C4	H12	108.084
N1	C5	C7	110.079	N1	C5	H13	108.110
N1	C5	H14	108.084	N2	C6	C3	110.079
N2	C6	H15	108.110	N2	C6	H16	108.084
N2	C7	C5	110.079	N2	C7	H17	108.110
N2	C7	H18	108.084	N2	C8	C4	110.079
N2	C8	H19	108.110	N2	C8	H20	108.084
C3	N1	C4	108.856	C3	N1	C5	108.856
C3	C6	H15	111.652	C3	C6	H16	111.659
C4	N1	C5	108.856	C4	C8	H19	111.652
C4	C8	H20	111.659	C5	C6	H15	101.764
C5	C6	H16	151.110	C6	N2	C7	108.856
C6	N2	C8	108.856	C6	C3	H9	111.652
C6	C3	H10	111.659	C7	N2	C8	108.856
C7	C5	H13	111.652	C7	C5	H14	111.659
C8	C4	H11	111.652	C8	C4	H12	111.659
H9	C3	H10	107.099	H11	C4	H12	107.099
H13	C5	H14	107.099	H15	C6	H16	107.099
H17	C7	H18	107.099	H19	C8	H20	107.099

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	N	-0.230
2	N	-0.230
3	C	-0.382
4	C	-0.382
5	C	-0.382
6	C	-0.382
7	C	-0.382
8	C	-0.382
9	H	0.229
10	H	0.229
11	H	0.229
12	H	0.229
13	H	0.229
14	H	0.229
15	H	0.229
16	H	0.229
17	H	0.229
18	H	0.229
19	H	0.229
20	H	0.229

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	-46.944	0.000	0.000
y	0.000	-46.944	0.000
z	0.000	0.000	-57.957

Traceless
	x	y	z
x	5.507	0.000	0.000
y	0.000	5.507	0.000
z	0.000	0.000	-11.013

Polar
3z²-r²	-22.026
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	11.458	0.000	0.000
y	0.000	11.459	0.000
z	0.000	0.000	10.127

<r²> (average value of r²) Å²

<r²>	212.810
(<r²>)^1/2	14.588

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

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All results from a given calculation for C6H12N2 (Triethylenediamine)

using model chemistry: HSEh1PBE/6-311G*

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)