All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

Vibrational Frequencies calculated at QCISD/6-311G**

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

Geometric Data calculated at QCISD/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-311G**

	hartrees
Energy at 0K	-344.445449
Energy at 298.15K	-344.462691
HF Energy	-343.128507
Nuclear repulsion energy	424.706156

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 QCISD/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	3092	2950	0.00
2	A1	3066	2925	0.00
3	A1	1530	1459	0.00
4	A1	1395	1331	0.00
5	A1	1278	1219	0.00
6	A1	1034	986	0.00
7	A1	1002	956	0.00
8	A1	831	793	0.00
9	A1	608	580	0.00
10	A1	99	94	0.00
11	A2	3111	2969	2.19
12	A2	3053	2913	102.42
13	A2	1515	1446	4.25
14	A2	1406	1342	4.01
15	A2	1213	1157	0.00
16	A2	1013	966	24.35
17	A2	814	777	19.56
18	A2	776	740	47.31
19	E	3119	2976	90.73
19	E	3119	2976	90.73
20	E	3095	2953	4.37
20	E	3095	2953	4.37
21	E	3059	2919	103.97
21	E	3059	2919	103.97
22	E	3050	2910	1.34
22	E	3050	2910	1.34
23	E	1518	1448	7.41
23	E	1518	1448	7.41
24	E	1505	1436	0.21
24	E	1505	1436	0.21
25	E	1380	1317	11.17
25	E	1380	1317	11.17
26	E	1375	1312	0.15
26	E	1375	1312	0.15
27	E	1354	1291	0.64
27	E	1354	1291	0.64
28	E	1333	1272	0.20
28	E	1333	1272	0.20
29	E	1221	1165	0.25
29	E	1221	1165	0.25
30	E	1124	1072	37.13
30	E	1124	1072	37.13
31	E	1068	1019	0.05
31	E	1068	1019	0.05
32	E	923	881	5.93
32	E	923	881	5.93
33	E	841	802	2.63
33	E	841	802	2.63
34	E	585	558	0.05
34	E	585	558	0.05
35	E	426	406	0.01
35	E	426	406	0.01
36	E	328	313	0.00
36	E	328	313	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40719.8 cm^-1
Scaled (by 0.9541) Zero Point Vibrational Energy (zpe) 38850.8 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 QCISD/6-311G**

A	B	C
0.08903	0.08359	0.08359

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

Geometric Data calculated at QCISD/6-311G**

Point Group is D₃

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
N1	0.000	0.000	1.295
N2	0.000	0.000	-1.295
C3	0.077	1.376	0.777
C4	1.153	-0.755	0.777
C5	-1.230	-0.621	0.777
C6	-0.077	1.376	-0.777
C7	-1.153	-0.755	-0.777
C8	1.230	-0.621	-0.777
H9	1.048	1.789	1.078
H10	-0.705	1.976	1.258
H11	1.026	-1.802	1.078
H12	2.064	-0.378	1.258
H13	-2.073	0.013	1.078
H14	-1.359	-1.599	1.258
H15	-1.048	1.789	-1.078
H16	0.705	1.976	-1.258
H17	-1.026	-1.802	-1.078
H18	-2.064	-0.378	-1.258
H19	2.073	0.013	-1.078
H20	1.359	-1.599	-1.258

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		2.5907	1.4725	1.4725	1.4725	2.4883	2.4883	2.4883	2.0848	2.0985	2.0848	2.0985	2.0848	2.0985	3.1511	3.3048	3.1511	3.3048	3.1511	3.3048
N2	2.5907		2.4883	2.4883	2.4883	1.4725	1.4725	1.4725	3.1511	3.3048	3.1511	3.3048	3.1511	3.3048	2.0848	2.0985	2.0848	2.0985	2.0848	2.0985
C3	1.4725	2.4883		2.3869	2.3869	1.5606	2.9093	2.7804	1.0973	1.0969	3.3302	2.6935	2.5637	3.3379	2.2075	2.2122	3.8409	3.4347	3.0465	3.8249
C4	1.4725	2.4883	2.3869		2.3869	2.9093	2.7804	1.5606	2.5637	3.3379	1.0973	1.0969	3.3302	2.6935	3.8409	3.4347	3.0465	3.8249	2.2075	2.2122
C5	1.4725	2.4883	2.3869	2.3869		2.7804	1.5606	2.9093	3.3302	2.6935	2.5637	3.3379	1.0973	1.0969	3.0465	3.8249	2.2075	2.2122	3.8409	3.4347
C6	2.4883	1.4725	1.5606	2.9093	2.7804		2.3869	2.3869	2.2075	2.2122	3.8409	3.4347	3.0465	3.8249	1.0973	1.0969	3.3302	2.6935	2.5637	3.3379
C7	2.4883	1.4725	2.9093	2.7804	1.5606	2.3869		2.3869	3.8409	3.4347	3.0465	3.8249	2.2075	2.2122	2.5637	3.3379	1.0973	1.0969	3.3302	2.6935
C8	2.4883	1.4725	2.7804	1.5606	2.9093	2.3869	2.3869		3.0465	3.8249	2.2075	2.2122	3.8409	3.4347	3.3302	2.6935	2.5637	3.3379	1.0973	1.0969
H9	2.0848	3.1511	1.0973	2.5637	3.3302	2.2075	3.8409	3.0465		1.7718	3.5912	2.4000	3.5912	4.1595	3.0060	2.3679	4.6733	4.4534	2.9751	4.1264
H10	2.0985	3.3048	1.0969	3.3379	2.6935	2.2122	3.4347	3.8249	1.7718		4.1595	3.6341	2.4000	3.6341	2.3679	2.8839	4.4534	3.7037	4.1264	4.8341
H11	2.0848	3.1511	3.3302	1.0973	2.5637	3.8409	3.0465	2.2075	3.5912	4.1595		1.7718	3.5912	2.4000	4.6733	4.4534	2.9751	4.1264	3.0060	2.3679
H12	2.0985	3.3048	2.6935	1.0969	3.3379	3.4347	3.8249	2.2122	2.4000	3.6341	1.7718		4.1595	3.6341	4.4534	3.7037	4.1264	4.8341	2.3679	2.8839
H13	2.0848	3.1511	2.5637	3.3302	1.0973	3.0465	2.2075	3.8409	3.5912	2.4000	3.5912	4.1595		1.7718	2.9751	4.1264	3.0060	2.3679	4.6733	4.4534
H14	2.0985	3.3048	3.3379	2.6935	1.0969	3.8249	2.2122	3.4347	4.1595	3.6341	2.4000	3.6341	1.7718		4.1264	4.8341	2.3679	2.8839	4.4534	3.7037
H15	3.1511	2.0848	2.2075	3.8409	3.0465	1.0973	2.5637	3.3302	3.0060	2.3679	4.6733	4.4534	2.9751	4.1264		1.7718	3.5912	2.4000	3.5912	4.1595
H16	3.3048	2.0985	2.2122	3.4347	3.8249	1.0969	3.3379	2.6935	2.3679	2.8839	4.4534	3.7037	4.1264	4.8341	1.7718		4.1595	3.6341	2.4000	3.6341
H17	3.1511	2.0848	3.8409	3.0465	2.2075	3.3302	1.0973	2.5637	4.6733	4.4534	2.9751	4.1264	3.0060	2.3679	3.5912	4.1595		1.7718	3.5912	2.4000
H18	3.3048	2.0985	3.4347	3.8249	2.2122	2.6935	1.0969	3.3379	4.4534	3.7037	4.1264	4.8341	2.3679	2.8839	2.4000	3.6341	1.7718		4.1595	3.6341
H19	3.1511	2.0848	3.0465	2.2075	3.8409	2.5637	3.3302	1.0973	2.9751	4.1264	3.0060	2.3679	4.6733	4.4534	3.5912	2.4000	3.5912	4.1595		1.7718
H20	3.3048	2.0985	3.8249	2.2122	3.4347	3.3379	2.6935	1.0969	4.1264	4.8341	2.3679	2.8839	4.4534	3.7037	4.1595	3.6341	2.4000	3.6341	1.7718

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C3	C6	110.211		N1	C3	H9	107.545
N1	C3	H10	108.629		N1	C4	C8	110.212
N1	C4	H11	107.545		N1	C4	H12	108.629
N1	C5	C7	110.211		N1	C5	H13	107.545
N1	C5	H14	108.629		N2	C6	C3	110.211
N2	C6	H15	107.545		N2	C6	H16	108.629
N2	C7	C5	110.212		N2	C7	H17	107.545
N2	C7	H18	108.629		N2	C8	C4	110.211
N2	C8	H19	107.545		N2	C8	H20	108.629
C3	N1	C4	108.286		C3	N1	C5	108.286
C3	C6	H15	111.115		C3	C6	H16	111.499
C4	N1	C5	108.286		C4	C8	H19	111.115
C4	C8	H20	111.499		C5	C6	H15	93.254
C5	C6	H16	159.037		C6	N2	C7	108.286
C6	N2	C8	108.286		C6	C3	H9	111.115
C6	C3	H10	111.499		C7	N2	C8	108.286
C7	C5	H13	111.115		C7	C5	H14	111.499
C8	C4	H11	111.115		C8	C4	H12	111.499
H9	C3	H10	107.707		H11	C4	H12	107.707
H13	C5	H14	107.707		H15	C6	H16	107.707
H17	C7	H18	107.707		H19	C8	H20	107.707

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability