All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

Vibrational Frequencies calculated at B2PLYP=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at B2PLYP=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at B2PLYP=FULL/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at B2PLYP=FULL/6-311G*

	hartrees
Energy at 0K	-345.051493
Energy at 298.15K	-345.068570
HF Energy	-344.620387
Nuclear repulsion energy	424.697627

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 B2PLYP=FULL/6-311G*

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	3090	3090	0.00
2	A1	3068	3068	0.00
3	A1	1535	1535	0.00
4	A1	1377	1377	0.00
5	A1	1284	1284	0.00
6	A1	1032	1032	0.00
7	A1	980	980	0.00
8	A1	818	818	0.00
9	A1	609	609	0.00
10	A1	35	35	0.00
11	A2	3112	3112	0.00
12	A2	3055	3055	130.61
13	A2	1526	1526	6.76
14	A2	1398	1398	2.15
15	A2	1216	1216	0.00
16	A2	1003	1003	23.16
17	A2	815	815	0.02
18	A2	773	773	71.37
19	E	3120	3120	108.43
19	E	3120	3120	108.49
20	E	3094	3094	0.01
20	E	3094	3094	0.01
21	E	3061	3061	123.68
21	E	3061	3061	123.63
22	E	3051	3051	0.00
22	E	3051	3051	0.00
23	E	1524	1524	13.54
23	E	1524	1524	13.55
24	E	1511	1511	0.00
24	E	1511	1511	0.00
25	E	1375	1375	8.44
25	E	1375	1375	8.43
26	E	1360	1360	0.00
26	E	1360	1360	0.00
27	E	1347	1347	0.33
27	E	1347	1347	0.33
28	E	1344	1344	0.01
28	E	1344	1344	0.01
29	E	1219	1219	0.00
29	E	1219	1219	0.00
30	E	1095	1095	42.75
30	E	1095	1095	42.75
31	E	1051	1051	0.00
31	E	1051	1051	0.00
32	E	908	908	3.88
32	E	908	908	3.88
33	E	837	837	4.69
33	E	837	837	4.69
34	E	589	589	0.00
34	E	589	589	0.00
35	E	429	429	0.00
35	E	429	429	0.00
36	E	332	332	0.00
36	E	332	332	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40607.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 40607.1 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 B2PLYP=FULL/6-311G*

A	B	C
0.08891	0.08344	0.08344

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

Geometric Data calculated at B2PLYP=FULL/6-311G*

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.289
N2	0.000	0.000	-1.289
C3	-0.003	1.380	0.780
C4	1.196	-0.688	0.780
C5	-1.194	-0.692	0.780
C6	0.003	1.380	-0.780
C7	-1.196	-0.688	-0.780
C8	1.194	-0.692	-0.780
H9	0.875	1.891	1.185
H10	-0.887	1.885	1.179
H11	1.201	-1.703	1.185
H12	2.076	-0.175	1.179
H13	-2.075	-0.188	1.185
H14	-1.189	-1.710	1.179
H15	-0.875	1.891	-1.185
H16	0.887	1.885	-1.179
H17	-1.201	-1.703	-1.185
H18	-2.076	-0.175	-1.179
H19	2.075	-0.188	-1.185
H20	1.189	-1.710	-1.179

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		2.5773	1.4706	1.4706	1.4706	2.4868	2.4868	2.4868	2.0863	2.0858	2.0863	2.0858	2.0863	2.0858	3.2346	3.2292	3.2346	3.2292	3.2346	3.2292
N2	2.5773		2.4868	2.4868	2.4868	1.4706	1.4706	1.4706	3.2346	3.2292	3.2346	3.2292	3.2346	3.2292	2.0863	2.0858	2.0863	2.0858	2.0863	2.0858
C3	1.4706	2.4868		2.3901	2.3901	1.5603	2.8521	2.8566	1.0933	1.0933	3.3343	2.6257	2.6304	3.3340	2.2102	2.2100	3.8475	3.2484	3.2619	3.8480
C4	1.4706	2.4868	2.3901		2.3901	2.8521	2.8566	1.5603	2.6304	3.3340	1.0933	1.0933	3.3343	2.6257	3.8475	3.2484	3.2619	3.8480	2.2102	2.2100
C5	1.4706	2.4868	2.3901	2.3901		2.8566	1.5603	2.8521	3.3343	2.6257	2.6304	3.3340	1.0933	1.0933	3.2619	3.8480	2.2102	2.2100	3.8475	3.2484
C6	2.4868	1.4706	1.5603	2.8521	2.8566		2.3901	2.3901	2.2102	2.2100	3.8475	3.2484	3.2619	3.8480	1.0933	1.0933	3.3343	2.6257	2.6304	3.3340
C7	2.4868	1.4706	2.8521	2.8566	1.5603	2.3901		2.3901	3.8475	3.2484	3.2619	3.8480	2.2102	2.2100	2.6304	3.3340	1.0933	1.0933	3.3343	2.6257
C8	2.4868	1.4706	2.8566	1.5603	2.8521	2.3901	2.3901		3.2619	3.8480	2.2102	2.2100	3.8475	3.2484	3.3343	2.6257	2.6304	3.3340	1.0933	1.0933
H9	2.0863	3.2346	1.0933	2.6304	3.3343	2.2102	3.8475	3.2619		1.7612	3.6092	2.3896	3.6092	4.1508	2.9462	2.3644	4.7799	4.3083	3.3744	4.3197
H10	2.0858	3.2292	1.0933	3.3340	2.6257	2.2100	3.2484	3.8480	1.7612		4.1508	3.6076	2.3896	3.6076	2.3644	2.9504	4.3083	3.3489	4.3197	4.7741
H11	2.0863	3.2346	3.3343	1.0933	2.6304	3.8475	3.2619	2.2102	3.6092	4.1508		1.7612	3.6092	2.3896	4.7799	4.3083	3.3744	4.3197	2.9462	2.3644
H12	2.0858	3.2292	2.6257	1.0933	3.3340	3.2484	3.8480	2.2100	2.3896	3.6076	1.7612		4.1508	3.6076	4.3083	3.3489	4.3197	4.7741	2.3644	2.9504
H13	2.0863	3.2346	2.6304	3.3343	1.0933	3.2619	2.2102	3.8475	3.6092	2.3896	3.6092	4.1508		1.7612	3.3744	4.3197	2.9462	2.3644	4.7799	4.3083
H14	2.0858	3.2292	3.3340	2.6257	1.0933	3.8480	2.2100	3.2484	4.1508	3.6076	2.3896	3.6076	1.7612		4.3197	4.7741	2.3644	2.9504	4.3083	3.3489
H15	3.2346	2.0863	2.2102	3.8475	3.2619	1.0933	2.6304	3.3343	2.9462	2.3644	4.7799	4.3083	3.3744	4.3197		1.7612	3.6092	2.3896	3.6092	4.1508
H16	3.2292	2.0858	2.2100	3.2484	3.8480	1.0933	3.3340	2.6257	2.3644	2.9504	4.3083	3.3489	4.3197	4.7741	1.7612		4.1508	3.6076	2.3896	3.6076
H17	3.2346	2.0863	3.8475	3.2619	2.2102	3.3343	1.0933	2.6304	4.7799	4.3083	3.3744	4.3197	2.9462	2.3644	3.6092	4.1508		1.7612	3.6092	2.3896
H18	3.2292	2.0858	3.2484	3.8480	2.2100	2.6257	1.0933	3.3340	4.3083	3.3489	4.3197	4.7741	2.3644	2.9504	2.3896	3.6076	1.7612		4.1508	3.6076
H19	3.2346	2.0863	3.2619	2.2102	3.8475	2.6304	3.3343	1.0933	3.3744	4.3197	2.9462	2.3644	4.7799	4.3083	3.6092	2.3896	3.6092	4.1508		1.7612
H20	3.2292	2.0858	3.8480	2.2100	3.2484	3.3340	2.6257	1.0933	4.3197	4.7741	2.3644	2.9504	4.3083	3.3489	4.1508	3.6076	2.3896	3.6076	1.7612

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C3	C6	110.227		N1	C3	H9	108.020
N1	C3	H10	107.973		N1	C4	C8	110.227
N1	C4	H11	108.020		N1	C4	H12	107.973
N1	C5	C7	110.227		N1	C5	H13	108.020
N1	C5	H14	107.973		N2	C6	C3	110.227
N2	C6	H15	108.020		N2	C6	H16	107.973
N2	C7	C5	110.227		N2	C7	H17	108.020
N2	C7	H18	107.973		N2	C8	C4	110.227
N2	C8	H19	108.020		N2	C8	H20	107.973
C3	N1	C4	108.704		C3	N1	C5	108.704
C3	C6	H15	111.585		C3	C6	H16	111.566
C4	N1	C5	108.704		C4	C8	H19	111.585
C4	C8	H20	111.566		C5	C6	H15	101.870
C5	C6	H16	150.793		C6	N2	C7	108.704
C6	N2	C8	108.704		C6	C3	H9	111.585
C6	C3	H10	111.566		C7	N2	C8	108.704
C7	C5	H13	111.585		C7	C5	H14	111.566
C8	C4	H11	111.585		C8	C4	H12	111.566
H9	C3	H10	107.310		H11	C4	H12	107.310
H13	C5	H14	107.310		H15	C6	H16	107.310
H17	C7	H18	107.310		H19	C8	H20	107.310

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability