CCCBDB calculation results Page

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

Energy calculated at TPSSh/TZVP

	hartrees
Energy at 0K	-345.465333
Energy at 298.15K	-345.482270
HF Energy	-345.465333
Nuclear repulsion energy	424.428190

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3057	2946	0.00
2	A₁	3036	2925	0.00
3	A₁	1509	1454	0.00
4	A₁	1356	1307	0.00
5	A₁	1264	1218	0.00
6	A₁	1015	978	0.00
7	A₁	956	922	0.00
8	A₁	804	775	0.00
9	A₁	598	576	0.00
10	A₁	50	49	0.00
11	A₂	3079	2968	0.06
12	A₂	3022	2912	121.31
13	A₂	1499	1445	5.94
14	A₂	1382	1332	7.24
15	A₂	1190	1146	0.00
16	A₂	985	949	16.14
17	A₂	800	771	0.60
18	A₂	753	726	61.19
19	E	3086	2974	104.58
19	E	3086	2974	104.57
20	E	3060	2949	0.14
20	E	3060	2949	0.14
21	E	3029	2919	127.40
21	E	3029	2919	127.52
22	E	3021	2911	0.04
22	E	3021	2911	0.04
23	E	1501	1446	9.37
23	E	1501	1446	9.40
24	E	1488	1434	0.01
24	E	1488	1434	0.01
25	E	1350	1301	9.45
25	E	1350	1301	9.46
26	E	1340	1291	0.00
26	E	1340	1291	0.00
27	E	1327	1278	0.04
27	E	1327	1278	0.04
28	E	1322	1274	0.27
28	E	1322	1274	0.27
29	E	1201	1158	0.01
29	E	1201	1158	0.01
30	E	1066	1027	41.74
30	E	1066	1027	41.75
31	E	1031	993	0.02
31	E	1031	993	0.02
32	E	891	858	3.78
32	E	891	858	3.78
33	E	821	791	3.89
33	E	821	791	3.89
34	E	571	550	0.00
34	E	571	550	0.00
35	E	403	389	0.00
35	E	403	389	0.00
36	E	313	302	0.00
36	E	313	302	0.00

Unscaled Zero Point Vibrational Energy (zpe) 39998.2 cm^-1
Scaled (by 0.9637) Zero Point Vibrational Energy (zpe) 38546.2 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/TZVP

A	B	C
0.08866	0.08340	0.08340

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

Geometric Data calculated at TPSSh/TZVP

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.287
N2	0.000	0.000	-1.287
C3	-0.021	1.382	0.780
C4	1.208	-0.673	0.780
C5	-1.186	-0.710	0.780
C6	0.021	1.382	-0.780
C7	-1.208	-0.673	-0.780
C8	1.186	-0.710	-0.780
H9	0.835	1.914	1.206
H10	-0.930	1.862	1.156
H11	1.240	-1.680	1.206
H12	2.077	-0.125	1.156
H13	-2.075	-0.234	1.206
H14	-1.147	-1.736	1.156
H15	-0.835	1.914	-1.206
H16	0.930	1.862	-1.156
H17	-1.240	-1.680	-1.206
H18	-2.077	-0.125	-1.156
H19	2.075	-0.234	-1.206
H20	1.147	-1.736	-1.156

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		2.5733	1.4723	1.4723	1.4723	2.4865	2.4865	2.4865	2.0892	2.0851	2.0892	2.0851	2.0892	2.0851	3.2515	3.2087	3.2515	3.2087	3.2515	3.2087
N2	2.5733		2.4865	2.4865	2.4865	1.4723	1.4723	1.4723	3.2515	3.2087	3.2515	3.2087	3.2515	3.2087	2.0892	2.0851	2.0892	2.0851	2.0892	2.0851
C3	1.4723	2.4865		2.3944	2.3944	1.5609	2.8397	2.8756	1.0939	1.0939	3.3387	2.6111	2.6474	3.3367	2.2111	2.2097	3.8477	3.2010	3.3091	3.8520
C4	1.4723	2.4865	2.3944		2.3944	2.8397	2.8756	1.5609	2.6474	3.3367	1.0939	1.0939	3.3387	2.6111	3.8477	3.2010	3.3091	3.8520	2.2111	2.2097
C5	1.4723	2.4865	2.3944	2.3944		2.8756	1.5609	2.8397	3.3387	2.6111	2.6474	3.3367	1.0939	1.0939	3.3091	3.8520	2.2111	2.2097	3.8477	3.2010
C6	2.4865	1.4723	1.5609	2.8397	2.8756		2.3944	2.3944	2.2111	2.2097	3.8477	3.2010	3.3091	3.8520	1.0939	1.0939	3.3387	2.6111	2.6474	3.3367
C7	2.4865	1.4723	2.8397	2.8756	1.5609	2.3944		2.3944	3.8477	3.2010	3.3091	3.8520	2.2111	2.2097	2.6474	3.3367	1.0939	1.0939	3.3387	2.6111
C8	2.4865	1.4723	2.8756	1.5609	2.8397	2.3944	2.3944		3.3091	3.8520	2.2111	2.2097	3.8477	3.2010	3.3387	2.6111	2.6474	3.3367	1.0939	1.0939
H9	2.0892	3.2515	1.0939	2.6474	3.3387	2.2111	3.8477	3.3091		1.7663	3.6159	2.3881	3.6159	4.1535	2.9335	2.3643	4.7993	4.2677	3.4594	4.3586
H10	2.0851	3.2087	1.0939	3.3367	2.6111	2.2097	3.2010	3.8520	1.7663		4.1535	3.6044	2.3881	3.6044	2.3643	2.9671	4.2677	3.2566	4.3586	4.7542
H11	2.0892	3.2515	3.3387	1.0939	2.6474	3.8477	3.3091	2.2111	3.6159	4.1535		1.7663	3.6159	2.3881	4.7993	4.2677	3.4594	4.3586	2.9335	2.3643
H12	2.0851	3.2087	2.6111	1.0939	3.3367	3.2010	3.8520	2.2097	2.3881	3.6044	1.7663		4.1535	3.6044	4.2677	3.2566	4.3586	4.7542	2.3643	2.9671
H13	2.0892	3.2515	2.6474	3.3387	1.0939	3.3091	2.2111	3.8477	3.6159	2.3881	3.6159	4.1535		1.7663	3.4594	4.3586	2.9335	2.3643	4.7993	4.2677
H14	2.0851	3.2087	3.3367	2.6111	1.0939	3.8520	2.2097	3.2010	4.1535	3.6044	2.3881	3.6044	1.7663		4.3586	4.7542	2.3643	2.9671	4.2677	3.2566
H15	3.2515	2.0892	2.2111	3.8477	3.3091	1.0939	2.6474	3.3387	2.9335	2.3643	4.7993	4.2677	3.4594	4.3586		1.7663	3.6159	2.3881	3.6159	4.1535
H16	3.2087	2.0851	2.2097	3.2010	3.8520	1.0939	3.3367	2.6111	2.3643	2.9671	4.2677	3.2566	4.3586	4.7542	1.7663		4.1535	3.6044	2.3881	3.6044
H17	3.2515	2.0892	3.8477	3.3091	2.2111	3.3387	1.0939	2.6474	4.7993	4.2677	3.4594	4.3586	2.9335	2.3643	3.6159	4.1535		1.7663	3.6159	2.3881
H18	3.2087	2.0851	3.2010	3.8520	2.2097	2.6111	1.0939	3.3367	4.2677	3.2566	4.3586	4.7542	2.3643	2.9671	2.3881	3.6044	1.7663		4.1535	3.6044
H19	3.2515	2.0892	3.3091	2.2111	3.8477	2.6474	3.3387	1.0939	3.4594	4.3586	2.9335	2.3643	4.7993	4.2677	3.6159	2.3881	3.6159	4.1535		1.7663
H20	3.2087	2.0851	3.8520	2.2097	3.2010	3.3367	2.6111	1.0939	4.3586	4.7542	2.3643	2.9671	4.2677	3.2566	4.1535	3.6044	2.3881	3.6044	1.7663

picture of Triethylenediamine state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
N1	C3	C6	110.090	N1	C3	H9	108.099
N1	C3	H10	107.778	N1	C4	C8	110.090
N1	C4	H11	108.099	N1	C4	H12	107.778
N1	C5	C7	110.090	N1	C5	H13	108.099
N1	C5	H14	107.779	N2	C6	C3	110.090
N2	C6	H15	108.099	N2	C6	H16	107.778
N2	C7	C5	110.090	N2	C7	H17	108.099
N2	C7	H18	107.778	N2	C8	C4	110.090
N2	C8	H19	108.099	N2	C8	H20	107.779
C3	N1	C4	108.812	C3	N1	C5	108.812
C3	C6	H15	111.576	C3	C6	H16	111.468
C4	N1	C5	108.812	C4	C8	H19	111.576
C4	C8	H20	111.468	C5	C6	H15	103.645
C5	C6	H16	148.642	C6	N2	C7	108.812
C6	N2	C8	108.812	C6	C3	H9	111.576
C6	C3	H10	111.468	C7	N2	C8	108.812
C7	C5	H13	111.576	C7	C5	H14	111.468
C8	C4	H11	111.576	C8	C4	H12	111.468
H9	C3	H10	107.679	H11	C4	H12	107.679
H13	C5	H14	107.678	H15	C6	H16	107.679
H17	C7	H18	107.679	H19	C8	H20	107.678

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at TPSSh/TZVP Charges (e)

Number	Element	Mulliken
1	N	-0.143
2	N	-0.143
3	C	-0.178
4	C	-0.178
5	C	-0.178
6	C	-0.178
7	C	-0.178
8	C	-0.178
9	H	0.111
10	H	0.114
11	H	0.111
12	H	0.114
13	H	0.111
14	H	0.114
15	H	0.111
16	H	0.114
17	H	0.111
18	H	0.114
19	H	0.111
20	H	0.114

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	12.144	0.000	0.000
y	0.000	12.143	0.000
z	0.000	0.000	11.190

<r²> (average value of r²) Å²

<r²>	214.469
(<r²>)^1/2	14.645

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

using model chemistry: TPSSh/TZVP

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/TZVP

States and conformations

Conformer 1 (D3H)

Conformer 2 (D3)

All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)