CCCBDB calculation results Page

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

Energy calculated at TPSSh/3-21G

	hartrees
Energy at 0K	-343.480665
Energy at 298.15K	-343.497551
HF Energy	-343.480665
Nuclear repulsion energy	418.870385

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 TPSSh/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3084	2988	0.00
2	A₁	3058	2962	0.00
3	A₁	1537	1489	0.00
4	A₁	1347	1305	0.00
5	A₁	1296	1255	0.00
6	A₁	1007	975	0.00
7	A₁	924	895	0.00
8	A₁	774	750	0.00
9	A₁	563	545	0.00
10	A₁	94	91	0.00
11	A₂	3108	3011	0.00
12	A₂	3042	2947	123.47
13	A₂	1528	1480	5.99
14	A₂	1389	1345	0.01
15	A₂	1214	1176	0.00
16	A₂	973	942	20.25
17	A₂	798	773	0.00
18	A₂	686	664	61.58
19	E	3115	3018	75.34
19	E	3115	3018	75.30
20	E	3087	2991	0.00
20	E	3087	2991	0.00
21	E	3051	2956	95.60
21	E	3051	2956	95.66
22	E	3041	2946	0.00
22	E	3041	2946	0.00
23	E	1529	1481	12.76
23	E	1529	1481	12.78
24	E	1518	1471	0.00
24	E	1518	1471	0.00
25	E	1358	1316	3.65
25	E	1358	1316	3.65
26	E	1355	1313	0.00
26	E	1355	1313	0.00
27	E	1350	1308	0.00
27	E	1350	1308	0.00
28	E	1331	1289	4.43
28	E	1331	1289	4.42
29	E	1197	1160	0.00
29	E	1197	1160	0.00
30	E	1043	1010	23.55
30	E	1043	1010	23.56
31	E	1011	980	0.01
31	E	1011	980	0.01
32	E	874	846	2.87
32	E	874	846	2.88
33	E	824	798	7.21
33	E	824	798	7.20
34	E	561	544	0.00
34	E	561	544	0.00
35	E	395	382	0.04
35	E	395	382	0.04
36	E	313	303	0.00
36	E	313	303	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40160.6 cm^-1
Scaled (by 0.9688) Zero Point Vibrational Energy (zpe) 38907.6 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 TPSSh/3-21G

A	B	C
0.08591	0.08124	0.08124

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

Geometric Data calculated at TPSSh/3-21G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.308
N2	0.000	0.000	-1.308
C3	-0.004	1.408	0.786
C4	1.221	-0.701	0.786
C5	-1.218	-0.707	0.786
C6	0.004	1.408	-0.786
C7	-1.221	-0.701	-0.786
C8	1.218	-0.707	-0.786
H9	0.884	1.909	1.191
H10	-0.901	1.899	1.182
H11	1.211	-1.720	1.191
H12	2.095	-0.170	1.182
H13	-2.095	-0.189	1.191
H14	-1.194	-1.730	1.182
H15	-0.884	1.909	-1.191
H16	0.901	1.899	-1.182
H17	-1.211	-1.720	-1.191
H18	-2.095	-0.170	-1.182
H19	2.095	-0.189	-1.191
H20	1.194	-1.730	-1.182

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		2.6155	1.5016	1.5016	1.5016	2.5231	2.5231	2.5231	2.1066	2.1058	2.1066	2.1058	2.1066	2.1058	3.2662	3.2586	3.2662	3.2586	3.2662	3.2586
N2	2.6155		2.5231	2.5231	2.5231	1.5016	1.5016	1.5016	3.2662	3.2586	3.2662	3.2586	3.2662	3.2586	2.1066	2.1058	2.1066	2.1058	2.1066	2.1058
C3	1.5016	2.5231		2.4388	2.4388	1.5719	2.8983	2.9047	1.0967	1.0967	3.3798	2.6555	2.6622	3.3794	2.2212	2.2210	3.8922	3.2766	3.2960	3.8929
C4	1.5016	2.5231	2.4388		2.4388	2.8983	2.9047	1.5719	2.6622	3.3794	1.0967	1.0967	3.3798	2.6555	3.8922	3.2766	3.2960	3.8929	2.2212	2.2210
C5	1.5016	2.5231	2.4388	2.4388		2.9047	1.5719	2.8983	3.3798	2.6555	2.6622	3.3794	1.0967	1.0967	3.2960	3.8929	2.2212	2.2210	3.8922	3.2766
C6	2.5231	1.5016	1.5719	2.8983	2.9047		2.4388	2.4388	2.2212	2.2210	3.8922	3.2766	3.2960	3.8929	1.0967	1.0967	3.3798	2.6555	2.6622	3.3794
C7	2.5231	1.5016	2.8983	2.9047	1.5719	2.4388		2.4388	3.8922	3.2766	3.2960	3.8929	2.2212	2.2210	2.6622	3.3794	1.0967	1.0967	3.3798	2.6555
C8	2.5231	1.5016	2.9047	1.5719	2.8983	2.4388	2.4388		3.2960	3.8929	2.2212	2.2210	3.8922	3.2766	3.3798	2.6555	2.6622	3.3794	1.0967	1.0967
H9	2.1066	3.2662	1.0967	2.6622	3.3798	2.2212	3.8922	3.2960		1.7846	3.6432	2.4056	3.6432	4.1901	2.9664	2.3733	4.8196	4.3389	3.3972	4.3551
H10	2.1058	3.2586	1.0967	3.3794	2.6555	2.2210	3.2766	3.8929	1.7846		4.1901	3.6408	2.4056	3.6408	2.3733	2.9724	4.3389	3.3611	4.3551	4.8114
H11	2.1066	3.2662	3.3798	1.0967	2.6622	3.8922	3.2960	2.2212	3.6432	4.1901		1.7846	3.6432	2.4056	4.8196	4.3389	3.3972	4.3551	2.9664	2.3733
H12	2.1058	3.2586	2.6555	1.0967	3.3794	3.2766	3.8929	2.2210	2.4056	3.6408	1.7846		4.1901	3.6408	4.3389	3.3611	4.3551	4.8114	2.3733	2.9724
H13	2.1066	3.2662	2.6622	3.3798	1.0967	3.2960	2.2212	3.8922	3.6432	2.4056	3.6432	4.1901		1.7846	3.3972	4.3551	2.9664	2.3733	4.8196	4.3389
H14	2.1058	3.2586	3.3794	2.6555	1.0967	3.8929	2.2210	3.2766	4.1901	3.6408	2.4056	3.6408	1.7846		4.3551	4.8114	2.3733	2.9724	4.3389	3.3611
H15	3.2662	2.1066	2.2212	3.8922	3.2960	1.0967	2.6622	3.3798	2.9664	2.3733	4.8196	4.3389	3.3972	4.3551		1.7846	3.6432	2.4056	3.6432	4.1901
H16	3.2586	2.1058	2.2210	3.2766	3.8929	1.0967	3.3794	2.6555	2.3733	2.9724	4.3389	3.3611	4.3551	4.8114	1.7846		4.1901	3.6408	2.4056	3.6408
H17	3.2662	2.1066	3.8922	3.2960	2.2212	3.3798	1.0967	2.6622	4.8196	4.3389	3.3972	4.3551	2.9664	2.3733	3.6432	4.1901		1.7846	3.6432	2.4056
H18	3.2586	2.1058	3.2766	3.8929	2.2210	2.6555	1.0967	3.3794	4.3389	3.3611	4.3551	4.8114	2.3733	2.9724	2.4056	3.6408	1.7846		4.1901	3.6408
H19	3.2662	2.1066	3.2960	2.2212	3.8922	2.6622	3.3798	1.0967	3.3972	4.3551	2.9664	2.3733	4.8196	4.3389	3.6432	2.4056	3.6432	4.1901		1.7846
H20	3.2586	2.1058	3.8929	2.2210	3.2766	3.3794	2.6555	1.0967	4.3551	4.8114	2.3733	2.9724	4.3389	3.3611	4.1901	3.6408	2.4056	3.6408	1.7846

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.333	N1	C3	H9	107.316
N1	C3	H10	107.248	N1	C4	C8	110.333
N1	C4	H11	107.316	N1	C4	H12	107.248
N1	C5	C7	110.333	N1	C5	H13	107.316
N1	C5	H14	107.248	N2	C6	C3	110.333
N2	C6	H15	107.316	N2	C6	H16	107.248
N2	C7	C5	110.333	N2	C7	H17	107.316
N2	C7	H18	107.248	N2	C8	C4	110.333
N2	C8	H19	107.316	N2	C8	H20	107.248
C3	N1	C4	108.595	C3	N1	C5	108.595
C3	C6	H15	111.440	C3	C6	H16	111.422
C4	N1	C5	108.595	C4	C8	H19	111.440
C4	C8	H20	111.422	C5	C6	H15	101.073
C5	C6	H16	149.948	C6	N2	C7	108.595
C6	N2	C8	108.595	C6	C3	H9	111.440
C6	C3	H10	111.422	C7	N2	C8	108.595
C7	C5	H13	111.440	C7	C5	H14	111.422
C8	C4	H11	111.440	C8	C4	H12	111.422
H9	C3	H10	108.905	H11	C4	H12	108.905
H13	C5	H14	108.905	H15	C6	H16	108.905
H17	C7	H18	108.905	H19	C8	H20	108.905

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/3-21G Charges (e)

Number	Element	Mulliken
1	N	-0.444
2	N	-0.444
3	C	-0.283
4	C	-0.283
5	C	-0.283
6	C	-0.283
7	C	-0.283
8	C	-0.283
9	H	0.215
10	H	0.215
11	H	0.215
12	H	0.215
13	H	0.215
14	H	0.215
15	H	0.215
16	H	0.215
17	H	0.215
18	H	0.215
19	H	0.215
20	H	0.215

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

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	10.626	0.000	0.000
y	0.000	10.624	0.000
z	0.000	0.000	8.960

<r²> (average value of r²) Å²

<r²>	218.923
(<r²>)^1/2	14.796

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: TPSSh/3-21G

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: TPSSh/3-21G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)