All results from a given calculation for C₆H₁₂N₂ (Triethylenediamine)

Vibrational Frequencies calculated at QCISD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at QCISD/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at QCISD/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G(2df,p)

	hartrees
Energy at 0K	-344.516295
Energy at 298.15K	-344.533425
HF Energy	-343.087642
Nuclear repulsion energy	425.263874

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/6-31G(2df,p)

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	3119	2955	0.00
2	A1	3093	2930	0.00
3	A1	1539	1458	0.00
4	A1	1395	1322	0.00
5	A1	1289	1221	0.00
6	A1	1042	987	0.00
7	A1	1007	954	0.00
8	A1	836	792	0.00
9	A1	610	578	0.00
10	A1	23	22	0.00
11	A2	3139	2974	0.00
12	A2	3080	2918	85.17
13	A2	1528	1448	3.23
14	A2	1414	1339	5.49
15	A2	1215	1151	0.00
16	A2	1012	959	21.95
17	A2	817	774	0.00
18	A2	791	749	61.80
19	E	3146	2981	67.52
19	E	3146	2981	67.52
20	E	3122	2958	0.00
20	E	3122	2958	0.00
21	E	3086	2924	86.48
21	E	3086	2924	86.48
22	E	3077	2915	0.00
22	E	3077	2915	0.00
23	E	1526	1446	6.30
23	E	1526	1446	6.30
24	E	1514	1434	0.00
24	E	1514	1434	0.00
25	E	1385	1312	10.75
25	E	1385	1312	10.75
26	E	1378	1306	0.00
26	E	1378	1306	0.00
27	E	1357	1286	0.50
27	E	1357	1286	0.50
28	E	1352	1281	0.00
28	E	1352	1281	0.00
29	E	1235	1170	0.00
29	E	1235	1170	0.00
30	E	1131	1072	36.56
30	E	1131	1072	36.56
31	E	1078	1021	0.00
31	E	1078	1021	0.00
32	E	928	879	4.76
32	E	928	879	4.76
33	E	845	800	3.15
33	E	845	800	3.15
34	E	593	562	0.00
34	E	593	562	0.00
35	E	428	406	0.04
35	E	428	406	0.04
36	E	332	315	0.00
36	E	332	315	0.00

Unscaled Zero Point Vibrational Energy (zpe) 40988.1 cm^-1
Scaled (by 0.9474) Zero Point Vibrational Energy (zpe) 38832.1 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 QCISD/6-31G(2df,p)

A	B	C
0.08928	0.08365	0.08365

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

Geometric Data calculated at QCISD/6-31G(2df,p)

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	0.000	1.376	0.780
C4	1.192	-0.689	0.780
C5	-1.192	-0.688	0.780
C6	-0.000	1.376	-0.780
C7	-1.192	-0.689	-0.780
C8	1.192	-0.688	-0.780
H9	0.883	1.885	1.178
H10	-0.882	1.886	1.178
H11	1.191	-1.708	1.178
H12	2.074	-0.180	1.178
H13	-2.074	-0.178	1.178
H14	-1.193	-1.707	1.178
H15	-0.883	1.885	-1.178
H16	0.882	1.886	-1.178
H17	-1.191	-1.708	-1.178
H18	-2.074	-0.180	-1.178
H19	2.074	-0.178	-1.178
H20	1.193	-1.707	-1.178

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		2.5782	1.4675	1.4675	1.4675	2.4850	2.4850	2.4850	2.0850	2.0851	2.0850	2.0851	2.0850	2.0851	3.2279	3.2286	3.2279	3.2286	3.2279	3.2286
N2	2.5782		2.4850	2.4850	2.4850	1.4675	1.4675	1.4675	3.2279	3.2286	3.2279	3.2286	3.2279	3.2286	2.0850	2.0851	2.0850	2.0851	2.0850	2.0851
C3	1.4675	2.4850		2.3839	2.3839	1.5597	2.8492	2.8485	1.0939	1.0939	3.3297	2.6233	2.6227	3.3297	2.2071	2.2071	3.8421	3.2497	3.2479	3.8420
C4	1.4675	2.4850	2.3839		2.3839	2.8492	2.8485	1.5597	2.6227	3.3297	1.0939	1.0939	3.3297	2.6233	3.8421	3.2497	3.2479	3.8420	2.2071	2.2071
C5	1.4675	2.4850	2.3839	2.3839		2.8485	1.5597	2.8492	3.3297	2.6233	2.6227	3.3297	1.0939	1.0939	3.2479	3.8420	2.2071	2.2071	3.8421	3.2497
C6	2.4850	1.4675	1.5597	2.8492	2.8485		2.3839	2.3839	2.2071	2.2071	3.8421	3.2497	3.2479	3.8420	1.0939	1.0939	3.3297	2.6233	2.6227	3.3297
C7	2.4850	1.4675	2.8492	2.8485	1.5597	2.3839		2.3839	3.8421	3.2497	3.2479	3.8420	2.2071	2.2071	2.6227	3.3297	1.0939	1.0939	3.3297	2.6233
C8	2.4850	1.4675	2.8485	1.5597	2.8492	2.3839	2.3839		3.2479	3.8420	2.2071	2.2071	3.8421	3.2497	3.3297	2.6233	2.6227	3.3297	1.0939	1.0939
H9	2.0850	3.2279	1.0939	2.6227	3.3297	2.2071	3.8421	3.2479		1.7647	3.6062	2.3841	3.6062	4.1488	2.9439	2.3559	4.7707	4.3084	3.3500	4.3068
H10	2.0851	3.2286	1.0939	3.3297	2.6233	2.2071	3.2497	3.8420	1.7647		4.1488	3.6064	2.3841	3.6064	2.3559	2.9433	4.3084	3.3535	4.3068	4.7714
H11	2.0850	3.2279	3.3297	1.0939	2.6227	3.8421	3.2479	2.2071	3.6062	4.1488		1.7647	3.6062	2.3841	4.7707	4.3084	3.3500	4.3068	2.9439	2.3559
H12	2.0851	3.2286	2.6233	1.0939	3.3297	3.2497	3.8420	2.2071	2.3841	3.6064	1.7647		4.1488	3.6064	4.3084	3.3535	4.3068	4.7714	2.3559	2.9433
H13	2.0850	3.2279	2.6227	3.3297	1.0939	3.2479	2.2071	3.8421	3.6062	2.3841	3.6062	4.1488		1.7647	3.3500	4.3068	2.9439	2.3559	4.7707	4.3084
H14	2.0851	3.2286	3.3297	2.6233	1.0939	3.8420	2.2071	3.2497	4.1488	3.6064	2.3841	3.6064	1.7647		4.3068	4.7714	2.3559	2.9433	4.3084	3.3535
H15	3.2279	2.0850	2.2071	3.8421	3.2479	1.0939	2.6227	3.3297	2.9439	2.3559	4.7707	4.3084	3.3500	4.3068		1.7647	3.6062	2.3841	3.6062	4.1488
H16	3.2286	2.0851	2.2071	3.2497	3.8420	1.0939	3.3297	2.6233	2.3559	2.9433	4.3084	3.3535	4.3068	4.7714	1.7647		4.1488	3.6064	2.3841	3.6064
H17	3.2279	2.0850	3.8421	3.2479	2.2071	3.3297	1.0939	2.6227	4.7707	4.3084	3.3500	4.3068	2.9439	2.3559	3.6062	4.1488		1.7647	3.6062	2.3841
H18	3.2286	2.0851	3.2497	3.8420	2.2071	2.6233	1.0939	3.3297	4.3084	3.3535	4.3068	4.7714	2.3559	2.9433	2.3841	3.6064	1.7647		4.1488	3.6064
H19	3.2279	2.0850	3.2479	2.2071	3.8421	2.6227	3.3297	1.0939	3.3500	4.3068	2.9439	2.3559	4.7707	4.3084	3.6062	2.3841	3.6062	4.1488		1.7647
H20	3.2286	2.0851	3.8420	2.2071	3.2497	3.3297	2.6233	1.0939	4.3068	4.7714	2.3559	2.9433	4.3084	3.3535	4.1488	3.6064	2.3841	3.6064	1.7647

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
N1	C3	C6	110.304		N1	C3	H9	108.091
N1	C3	H10	108.095		N1	C4	C8	110.304
N1	C4	H11	108.091		N1	C4	H12	108.095
N1	C5	C7	110.304		N1	C5	H13	108.091
N1	C5	H14	108.095		N2	C6	C3	110.304
N2	C6	H15	108.091		N2	C6	H16	108.095
N2	C7	C5	110.304		N2	C7	H17	108.091
N2	C7	H18	108.095		N2	C8	C4	110.304
N2	C8	H19	108.091		N2	C8	H20	108.095
C3	N1	C4	108.626		C3	N1	C5	108.626
C3	C6	H15	111.341		C3	C6	H16	111.342
C4	N1	C5	108.626		C4	C8	H19	111.341
C4	C8	H20	111.342		C5	C6	H15	101.458
C5	C6	H16	150.999		C6	N2	C7	108.626
C6	N2	C8	108.626		C6	C3	H9	111.341
C6	C3	H10	111.342		C7	N2	C8	108.626
C7	C5	H13	111.341		C7	C5	H14	111.342
C8	C4	H11	111.341		C8	C4	H12	111.342
H9	C3	H10	107.530		H11	C4	H12	107.530
H13	C5	H14	107.530		H15	C6	H16	107.530
H17	C7	H18	107.530		H19	C8	H20	107.530

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability