CCCBDB calculation results Page

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

Energy calculated at B3LYPultrafine/CEP-31G

	hartrees
Energy at 0K	-60.779417
Energy at 298.15K	-60.796487
HF Energy	-60.779417
Nuclear repulsion energy	227.436617

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 B3LYPultrafine/CEP-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3083	2985	0.00
2	A₁	3062	2966	0.00
3	A₁	1516	1468	0.00
4	A₁	1343	1301	0.00
5	A₁	1248	1209	0.00
6	A₁	1022	989	0.00
7	A₁	941	911	0.00
8	A₁	779	754	0.00
9	A₁	578	559	0.00
10	A₁	148	143	0.00
11	A₂	3115	3016	2.45
12	A₂	3045	2949	137.01
13	A₂	1510	1462	7.29
14	A₂	1375	1331	0.18
15	A₂	1174	1137	0.12
16	A₂	972	942	9.20
17	A₂	803	778	0.23
18	A₂	709	687	69.16
19	E	3128	3029	141.90
19	E	3128	3029	141.86
20	E	3096	2998	4.18
20	E	3096	2998	4.18
21	E	3053	2957	160.58
21	E	3053	2957	160.62
22	E	3042	2946	1.28
22	E	3042	2946	1.28
23	E	1504	1457	13.99
23	E	1504	1457	13.99
24	E	1498	1451	0.02
24	E	1498	1451	0.02
25	E	1351	1308	0.12
25	E	1351	1308	0.12
26	E	1336	1294	7.81
26	E	1336	1294	7.81
27	E	1326	1284	0.10
27	E	1326	1284	0.10
28	E	1307	1265	1.28
28	E	1307	1265	1.28
29	E	1202	1164	0.83
29	E	1202	1164	0.83
30	E	1056	1023	28.68
30	E	1056	1023	28.68
31	E	1022	990	0.11
31	E	1022	990	0.11
32	E	882	854	0.59
32	E	882	854	0.59
33	E	836	809	9.55
33	E	836	809	9.55
34	E	576	557	0.08
34	E	576	557	0.08
35	E	412	399	0.27
35	E	412	399	0.27
36	E	333	323	0.02
36	E	333	323	0.02

Unscaled Zero Point Vibrational Energy (zpe) 40169.2 cm^-1
Scaled (by 0.9684) Zero Point Vibrational Energy (zpe) 38899.8 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 B3LYPultrafine/CEP-31G

A	B	C
0.08475	0.08040	0.08040

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

Geometric Data calculated at B3LYPultrafine/CEP-31G

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.305
N2	0.000	0.000	-1.305
C3	0.068	1.415	0.792
C4	1.191	-0.767	0.792
C5	-1.260	-0.648	0.792
C6	-0.068	1.415	-0.792
C7	-1.191	-0.767	-0.792
C8	1.260	-0.648	-0.792
H9	1.032	1.842	1.116
H10	-0.737	1.999	1.271
H11	1.079	-1.814	1.116
H12	2.100	-0.362	1.271
H13	-2.111	-0.027	1.116
H14	-1.363	-1.638	1.271
H15	-1.032	1.842	-1.116
H16	0.737	1.999	-1.271
H17	-1.079	-1.814	-1.116
H18	-2.100	-0.362	-1.271
H19	2.111	-0.027	-1.116
H20	1.363	-1.638	-1.271

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		2.6105	1.5066	1.5066	1.5066	2.5313	2.5313	2.5313	2.1195	2.1312	2.1195	2.1312	2.1195	2.1312	3.2123	3.3431	3.2123	3.3431	3.2123	3.3431
N2	2.6105		2.5313	2.5313	2.5313	1.5066	1.5066	1.5066	3.2123	3.3431	3.2123	3.3431	3.2123	3.3431	2.1195	2.1312	2.1195	2.1312	2.1195	2.1312
C3	1.5066	2.5313		2.4537	2.4537	1.5907	2.9761	2.8617	1.1024	1.1038	3.3993	2.7411	2.6331	3.4055	2.2437	2.2462	3.9227	3.4806	3.1456	3.9056
C4	1.5066	2.5313	2.4537		2.4537	2.9761	2.8617	1.5907	2.6331	3.4055	1.1024	1.1038	3.3993	2.7411	3.9227	3.4806	3.1456	3.9056	2.2437	2.2462
C5	1.5066	2.5313	2.4537	2.4537		2.8617	1.5907	2.9761	3.3993	2.7411	2.6331	3.4055	1.1024	1.1038	3.1456	3.9056	2.2437	2.2462	3.9227	3.4806
C6	2.5313	1.5066	1.5907	2.9761	2.8617		2.4537	2.4537	2.2437	2.2462	3.9227	3.4806	3.1456	3.9056	1.1024	1.1038	3.3993	2.7411	2.6331	3.4055
C7	2.5313	1.5066	2.9761	2.8617	1.5907	2.4537		2.4537	3.9227	3.4806	3.1456	3.9056	2.2437	2.2462	2.6331	3.4055	1.1024	1.1038	3.3993	2.7411
C8	2.5313	1.5066	2.8617	1.5907	2.9761	2.4537	2.4537		3.1456	3.9056	2.2437	2.2462	3.9227	3.4806	3.3993	2.7411	2.6331	3.4055	1.1024	1.1038
H9	2.1195	3.2123	1.1024	2.6331	3.3993	2.2437	3.9227	3.1456		1.7823	3.6564	2.4536	3.6564	4.2269	3.0398	2.4101	4.7754	4.5122	3.1048	4.2324
H10	2.1312	3.3431	1.1038	3.4055	2.7411	2.2462	3.4806	3.9056	1.7823		4.2269	3.6909	2.4536	3.6909	2.4101	2.9378	4.5122	3.7273	4.2324	4.9091
H11	2.1195	3.2123	3.3993	1.1024	2.6331	3.9227	3.1456	2.2437	3.6564	4.2269		1.7823	3.6564	2.4536	4.7754	4.5122	3.1048	4.2324	3.0398	2.4101
H12	2.1312	3.3431	2.7411	1.1038	3.4055	3.4806	3.9056	2.2462	2.4536	3.6909	1.7823		4.2269	3.6909	4.5122	3.7273	4.2324	4.9091	2.4101	2.9378
H13	2.1195	3.2123	2.6331	3.3993	1.1024	3.1456	2.2437	3.9227	3.6564	2.4536	3.6564	4.2269		1.7823	3.1048	4.2324	3.0398	2.4101	4.7754	4.5122
H14	2.1312	3.3431	3.4055	2.7411	1.1038	3.9056	2.2462	3.4806	4.2269	3.6909	2.4536	3.6909	1.7823		4.2324	4.9091	2.4101	2.9378	4.5122	3.7273
H15	3.2123	2.1195	2.2437	3.9227	3.1456	1.1024	2.6331	3.3993	3.0398	2.4101	4.7754	4.5122	3.1048	4.2324		1.7823	3.6564	2.4536	3.6564	4.2269
H16	3.3431	2.1312	2.2462	3.4806	3.9056	1.1038	3.4055	2.7411	2.4101	2.9378	4.5122	3.7273	4.2324	4.9091	1.7823		4.2269	3.6909	2.4536	3.6909
H17	3.2123	2.1195	3.9227	3.1456	2.2437	3.3993	1.1024	2.6331	4.7754	4.5122	3.1048	4.2324	3.0398	2.4101	3.6564	4.2269		1.7823	3.6564	2.4536
H18	3.3431	2.1312	3.4806	3.9056	2.2462	2.7411	1.1038	3.4055	4.5122	3.7273	4.2324	4.9091	2.4101	2.9378	2.4536	3.6909	1.7823		4.2269	3.6909
H19	3.2123	2.1195	3.1456	2.2437	3.9227	2.6331	3.3993	1.1024	3.1048	4.2324	3.0398	2.4101	4.7754	4.5122	3.6564	2.4536	3.6564	4.2269		1.7823
H20	3.3431	2.1312	3.9056	2.2462	3.4806	3.4055	2.7411	1.1038	4.2324	4.9091	2.4101	2.9378	4.5122	3.7273	4.2269	3.6909	2.4536	3.6909	1.7823

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	109.588	N1	C3	H9	107.647
N1	C3	H10	108.472	N1	C4	C8	109.588
N1	C4	H11	107.647	N1	C4	H12	108.472
N1	C5	C7	109.588	N1	C5	H13	107.647
N1	C5	H14	108.472	N2	C6	C3	109.588
N2	C6	H15	107.647	N2	C6	H16	108.472
N2	C7	C5	109.588	N2	C7	H17	107.647
N2	C7	H18	108.472	N2	C8	C4	109.588
N2	C8	H19	107.647	N2	C8	H20	108.472
C3	N1	C4	109.039	C3	N1	C5	109.039
C3	C6	H15	111.553	C3	C6	H16	111.669
C4	N1	C5	109.039	C4	C8	H19	111.553
C4	C8	H20	111.669	C5	C6	H15	94.460
C5	C6	H16	157.734	C6	N2	C7	109.039
C6	N2	C8	109.039	C6	C3	H9	111.553
C6	C3	H10	111.669	C7	N2	C8	109.039
C7	C5	H13	111.553	C7	C5	H14	111.669
C8	C4	H11	111.553	C8	C4	H12	111.669
H9	C3	H10	107.774	H11	C4	H12	107.774
H13	C5	H14	107.774	H15	C6	H16	107.774
H17	C7	H18	107.774	H19	C8	H20	107.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/CEP-31G Charges (e)

Number	Element	Mulliken
1	N	-0.017
2	N	-0.017
3	C	-0.349
4	C	-0.349
5	C	-0.349
6	C	-0.349
7	C	-0.349
8	C	-0.349
9	H	0.182
10	H	0.173
11	H	0.182
12	H	0.173
13	H	0.182
14	H	0.173
15	H	0.182
16	H	0.173
17	H	0.182
18	H	0.173
19	H	0.182
20	H	0.173

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	-45.460	0.000	0.000
y	0.000	-45.460	0.000
z	0.000	0.000	-60.396

Traceless
	x	y	z
x	7.468	0.000	0.000
y	0.000	7.468	0.000
z	0.000	0.000	-14.936

Polar
3z²-r²	-29.873
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	10.668	0.000	0.000
y	0.000	10.669	0.000
z	0.000	0.000	9.695

<r²> (average value of r²) Å²

<r²>	182.922
(<r²>)^1/2	13.525

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: B3LYPultrafine/CEP-31G

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: B3LYPultrafine/CEP-31G

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)