All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

Vibrational Frequencies calculated at CCD/6-31G**

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G**

	hartrees
Energy at 0K	-344.319653
Energy at 298.15K	-344.336864
HF Energy	-343.068503
Nuclear repulsion energy	425.189456

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 CCD/6-31G**

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A1	3158	2961	0.00
2	A1	3128	2933	0.00
3	A1	1569	1471	0.00
4	A1	1418	1329	0.00
5	A1	1302	1221	0.00
6	A1	1044	979	0.00
7	A1	1019	955	0.00
8	A1	840	788	0.00
9	A1	620	581	0.00
10	A1	50	47	0.00
11	A2	3177	2978	0.51
12	A2	3116	2921	97.59
13	A2	1555	1458	2.17
14	A2	1430	1341	7.40
15	A2	1224	1148	0.00
16	A2	1019	955	22.29
17	A2	826	775	4.16
18	A2	793	743	59.45
19	E	3184	2985	82.71
19	E	3184	2985	82.71
20	E	3162	2964	1.05
20	E	3162	2964	1.05
21	E	3121	2926	93.90
21	E	3121	2926	93.90
22	E	3113	2918	0.39
22	E	3113	2918	0.39
23	E	1555	1458	5.17
23	E	1555	1458	5.17
24	E	1541	1445	0.10
24	E	1541	1445	0.10
25	E	1396	1308	9.14
25	E	1396	1308	9.14
26	E	1394	1307	1.08
26	E	1394	1307	1.08
27	E	1377	1291	1.12
27	E	1377	1291	1.12
28	E	1358	1273	0.14
28	E	1358	1273	0.14
29	E	1245	1167	0.09
29	E	1245	1167	0.09
30	E	1140	1069	35.70
30	E	1140	1069	35.70
31	E	1081	1013	0.02
31	E	1081	1013	0.02
32	E	940	881	6.50
32	E	940	881	6.50
33	E	855	802	2.93
33	E	855	802	2.93
34	E	595	558	0.02
34	E	595	558	0.02
35	E	434	407	0.03
35	E	434	407	0.03
36	E	330	309	0.00
36	E	330	309	0.00

Unscaled Zero Point Vibrational Energy (zpe) 41462.6 cm^-1
Scaled (by 0.9376) Zero Point Vibrational Energy (zpe) 38875.3 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 CCD/6-31G**

A	B	C
0.08907	0.08370	0.08370

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

Geometric Data calculated at CCD/6-31G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.290
N2	0.000	0.000	-1.290
C3	0.043	1.378	0.777
C4	1.172	-0.726	0.777
C5	-1.215	-0.652	0.777
C6	-0.043	1.378	-0.777
C7	-1.172	-0.726	-0.777
C8	1.215	-0.652	-0.777
H9	0.973	1.833	1.124
H10	-0.781	1.936	1.225
H11	1.101	-1.759	1.124
H12	2.068	-0.292	1.225
H13	-2.074	-0.074	1.124
H14	-1.286	-1.645	1.225
H15	-0.973	1.833	-1.124
H16	0.781	1.936	-1.225
H17	-1.101	-1.759	-1.124
H18	-2.068	-0.292	-1.225
H19	2.074	-0.074	-1.124
H20	1.286	-1.645	-1.225

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		2.5805	1.4712	1.4712	1.4712	2.4846	2.4846	2.4846	2.0820	2.0891	2.0820	2.0891	2.0820	2.0891	3.1838	3.2687	3.1838	3.2687	3.1838	3.2687
N2	2.5805		2.4846	2.4846	2.4846	1.4712	1.4712	1.4712	3.1838	3.2687	3.1838	3.2687	3.1838	3.2687	2.0820	2.0891	2.0820	2.0891	2.0820	2.0891
C3	1.4712	2.4846		2.3879	2.3879	1.5558	2.8841	2.8117	1.0919	1.0918	3.3290	2.6621	2.5907	3.3325	2.2029	2.2049	3.8425	3.3539	3.1378	3.8325
C4	1.4712	2.4846	2.3879		2.3879	2.8841	2.8117	1.5558	2.5907	3.3325	1.0919	1.0918	3.3290	2.6621	3.8425	3.3539	3.1378	3.8325	2.2029	2.2049
C5	1.4712	2.4846	2.3879	2.3879		2.8117	1.5558	2.8841	3.3290	2.6621	2.5907	3.3325	1.0919	1.0918	3.1378	3.8325	2.2029	2.2049	3.8425	3.3539
C6	2.4846	1.4712	1.5558	2.8841	2.8117		2.3879	2.3879	2.2029	2.2049	3.8425	3.3539	3.1378	3.8325	1.0919	1.0918	3.3290	2.6621	2.5907	3.3325
C7	2.4846	1.4712	2.8841	2.8117	1.5558	2.3879		2.3879	3.8425	3.3539	3.1378	3.8325	2.2029	2.2049	2.5907	3.3325	1.0919	1.0918	3.3290	2.6621
C8	2.4846	1.4712	2.8117	1.5558	2.8841	2.3879	2.3879		3.1378	3.8325	2.2029	2.2049	3.8425	3.3539	3.3290	2.6621	2.5907	3.3325	1.0919	1.0918
H9	2.0820	3.1838	1.0919	2.5907	3.3290	2.2029	3.8425	3.1378		1.7600	3.5947	2.3925	3.5947	4.1487	2.9733	2.3588	4.7182	4.3905	3.1472	4.2085
H10	2.0891	3.2687	1.0918	3.3325	2.6621	2.2049	3.3539	3.8325	1.7600		4.1487	3.6167	2.3925	3.6167	2.3588	2.9051	4.3905	3.5522	4.2085	4.8061
H11	2.0820	3.1838	3.3290	1.0919	2.5907	3.8425	3.1378	2.2029	3.5947	4.1487		1.7600	3.5947	2.3925	4.7182	4.3905	3.1472	4.2085	2.9733	2.3588
H12	2.0891	3.2687	2.6621	1.0918	3.3325	3.3539	3.8325	2.2049	2.3925	3.6167	1.7600		4.1487	3.6167	4.3905	3.5522	4.2085	4.8061	2.3588	2.9051
H13	2.0820	3.1838	2.5907	3.3290	1.0919	3.1378	2.2029	3.8425	3.5947	2.3925	3.5947	4.1487		1.7600	3.1472	4.2085	2.9733	2.3588	4.7182	4.3905
H14	2.0891	3.2687	3.3325	2.6621	1.0918	3.8325	2.2049	3.3539	4.1487	3.6167	2.3925	3.6167	1.7600		4.2085	4.8061	2.3588	2.9051	4.3905	3.5522
H15	3.1838	2.0820	2.2029	3.8425	3.1378	1.0919	2.5907	3.3290	2.9733	2.3588	4.7182	4.3905	3.1472	4.2085		1.7600	3.5947	2.3925	3.5947	4.1487
H16	3.2687	2.0891	2.2049	3.3539	3.8325	1.0918	3.3325	2.6621	2.3588	2.9051	4.3905	3.5522	4.2085	4.8061	1.7600		4.1487	3.6167	2.3925	3.6167
H17	3.1838	2.0820	3.8425	3.1378	2.2029	3.3290	1.0919	2.5907	4.7182	4.3905	3.1472	4.2085	2.9733	2.3588	3.5947	4.1487		1.7600	3.5947	2.3925
H18	3.2687	2.0891	3.3539	3.8325	2.2049	2.6621	1.0918	3.3325	4.3905	3.5522	4.2085	4.8061	2.3588	2.9051	2.3925	3.6167	1.7600		4.1487	3.6167
H19	3.1838	2.0820	3.1378	2.2029	3.8425	2.5907	3.3290	1.0919	3.1472	4.2085	2.9733	2.3588	4.7182	4.3905	3.5947	2.3925	3.5947	4.1487		1.7600
H20	3.2687	2.0891	3.8325	2.2049	3.3539	3.3325	2.6621	1.0918	4.2085	4.8061	2.3588	2.9051	4.3905	3.5522	4.1487	3.6167	2.3925	3.6167	1.7600

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C3	C6	110.296		N1	C3	H9	107.725
N1	C3	H10	108.286		N1	C4	C8	110.296
N1	C4	H11	107.725		N1	C4	H12	108.286
N1	C5	C7	110.296		N1	C5	H13	107.725
N1	C5	H14	108.286		N2	C6	C3	110.296
N2	C6	H15	107.725		N2	C6	H16	108.286
N2	C7	C5	110.296		N2	C7	H17	107.725
N2	C7	H18	108.286		N2	C8	C4	110.296
N2	C8	H19	107.725		N2	C8	H20	108.286
C3	N1	C4	108.497		C3	N1	C5	108.497
C3	C6	H15	111.404		C3	C6	H16	111.569
C4	N1	C5	108.497		C4	C8	H19	111.404
C4	C8	H20	111.569		C5	C6	H15	96.999
C5	C6	H16	155.579		C6	N2	C7	108.497
C6	N2	C8	108.497		C6	C3	H9	111.404
C6	C3	H10	111.569		C7	N2	C8	108.497
C7	C5	H13	111.404		C7	C5	H14	111.569
C8	C4	H11	111.404		C8	C4	H12	111.569
H9	C3	H10	107.407		H11	C4	H12	107.407
H13	C5	H14	107.407		H15	C6	H16	107.407
H17	C7	H18	107.407		H19	C8	H20	107.407

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability