All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at QCISD/6-31+G**

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

Geometric Data calculated at QCISD/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31+G**

	hartrees
Energy at 0K	-235.158449
Energy at 298.15K	-235.172855
Nuclear repulsion energy	256.106253

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/6-31+G**

Mode Number	Symmetry	Frequency (cm-1)	Scaled Frequency (cm-1)	IR Intensities (km mol-1)	Raman Act (Å4/u)	Dep P	Dep U
1	A	3149	2977	122.56
2	A	3136	2965	0.00
3	A	3120	2950	11.56
4	A	3094	2925	0.00
5	A	3088	2919	66.90
6	A	3082	2914	0.00
7	A	1565	1480	0.00
8	A	1549	1465	8.66
9	A	1530	1446	0.00
10	A	1426	1348	0.00
11	A	1401	1325	0.04
12	A	1369	1294	0.35
13	A	1319	1247	0.00
14	A	1294	1223	0.00
15	A	1281	1211	0.32
16	A	1086	1026	0.39
17	A	1061	1003	0.00
18	A	962	910	0.00
19	A	924	873	0.00
20	A	831	786	0.00
21	A	798	755	1.09
22	A	472	446	0.00
23	A	435	411	0.04
24	A	286	271	0.00
25	A	133	126	0.04
26	B	3141	2970	76.73
27	B	3133	2962	61.30
28	B	3122	2951	41.76
29	B	3093	2924	75.73
30	B	3079	2911	18.53
31	B	3078	2910	33.73
32	B	1546	1462	2.94
33	B	1541	1456	2.07
34	B	1530	1447	0.17
35	B	1417	1340	1.53
36	B	1416	1339	0.76
37	B	1410	1333	0.52
38	B	1328	1256	1.69
39	B	1206	1140	1.94
40	B	1174	1110	0.01
41	B	1149	1086	0.01
42	B	1125	1064	0.02
43	B	1042	985	1.08
44	B	898	849	1.44
45	B	891	842	0.79
46	B	777	735	0.80
47	B	558	527	0.23
48	B	234	221	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38137.8 cm^-1
Scaled (by 0.9454) Zero Point Vibrational Energy (zpe) 36055.5 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/6-31+G**

A	B	C
0.14685	0.13912	0.08511

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

Geometric Data calculated at QCISD/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.219	-0.659	0.391
C2	0.000	1.522	-0.000
C3	1.219	-0.659	-0.391
C4	1.219	0.659	0.391
C5	-0.000	-1.522	-0.000
C6	-1.219	0.659	-0.391
H7	-1.191	-0.433	1.462
H8	-0.265	2.177	0.835
H9	2.144	-1.214	-0.217
H10	1.191	0.433	1.462
H11	0.265	-2.177	0.835
H12	-2.144	1.214	-0.217
H13	-2.144	-1.214	0.218
H14	0.265	2.177	-0.836
H15	1.191	-0.433	-1.462
H16	2.144	1.214	0.218
H17	-0.265	-2.177	-0.836
H18	-1.191	0.433	-1.462

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5286	2.5599	2.7708	1.5440	1.5314	1.0954	3.0250	3.4624	2.8545	2.1693	2.1754	1.0931	3.4273	3.0484	3.8531	2.1725	2.1508
C2	2.5286		2.5285	1.5440	3.0443	1.5440	2.7167	1.0942	3.4830	2.1777	3.8019	2.1771	3.4830	1.0942	2.7167	2.1771	3.8016	2.1777
C3	2.5599	2.5285		1.5314	1.5440	2.7708	3.0482	3.4273	1.0931	2.1508	2.1725	3.8532	3.4625	3.0247	1.0954	2.1754	2.1693	2.8547
C4	2.7708	1.5440	1.5314		2.5286	2.5599	2.8545	2.1693	2.1754	1.0954	3.0250	3.4624	3.8531	2.1725	2.1508	1.0931	3.4273	3.0484
C5	1.5440	3.0443	1.5440	2.5286		2.5285	2.1777	3.8019	2.1771	2.7167	1.0942	3.4830	2.1771	3.8016	2.1777	3.4830	1.0942	2.7167
C6	1.5314	1.5440	2.7708	2.5599	2.5285		2.1508	2.1725	3.8532	3.0482	3.4273	1.0931	2.1754	2.1693	2.8547	3.4625	3.0247	1.0954
H7	1.0954	2.7167	3.0482	2.8545	2.1777	2.1508		2.8402	3.8151	2.5348	2.3568	2.5383	1.7514	3.7702	3.7720	3.9226	3.0297	3.0501
H8	3.0250	1.0942	3.4273	2.1693	3.8019	2.1725	2.8402		4.2910	2.3568	4.3868	2.3597	3.9262	1.7529	3.7701	2.6670	4.6640	3.0296
H9	3.4624	3.4830	1.0931	2.1754	2.1771	3.8532	3.8151	4.2910		2.5383	2.3597	4.9281	4.3104	3.9260	1.7514	2.4666	2.6672	3.9228
H10	2.8545	2.1777	2.1508	1.0954	2.7167	3.0482	2.5348	2.3568	2.5383		2.8402	3.8151	3.9226	3.0297	3.0501	1.7514	3.7702	3.7720
H11	2.1693	3.8019	2.1725	3.0250	1.0942	3.4273	2.3568	4.3868	2.3597	2.8402		4.2910	2.6670	4.6640	3.0296	3.9262	1.7529	3.7701
H12	2.1754	2.1771	3.8532	3.4624	3.4830	1.0931	2.5383	2.3597	4.9281	3.8151	4.2910		2.4666	2.6672	3.9228	4.3104	3.9260	1.7514
H13	1.0931	3.4830	3.4625	3.8531	2.1771	2.1754	1.7514	3.9262	4.3104	3.9226	2.6670	2.4666		4.2910	3.8153	4.9280	2.3598	2.5383
H14	3.4273	1.0942	3.0247	2.1725	3.8016	2.1693	3.7702	1.7529	3.9260	3.0297	4.6640	2.6672	4.2910		2.8398	2.3598	4.3863	2.3567
H15	3.0484	2.7167	1.0954	2.1508	2.1777	2.8547	3.7720	3.7701	1.7514	3.0501	3.0296	3.9228	3.8153	2.8398		2.5383	2.3567	2.5352
H16	3.8531	2.1771	2.1754	1.0931	3.4830	3.4625	3.9226	2.6670	2.4666	1.7514	3.9262	4.3104	4.9280	2.3598	2.5383		4.2910	3.8153
H17	2.1725	3.8016	2.1693	3.4273	1.0942	3.0247	3.0297	4.6640	2.6672	3.7702	1.7529	3.9260	2.3598	4.3863	2.3567	4.2910		2.8398
H18	2.1508	2.1777	2.8547	3.0484	2.7167	1.0954	3.0501	3.0296	3.9228	3.7720	3.7701	1.7514	2.5383	2.3567	2.5352	3.8153	2.8398

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	55.993		C1	C5	H11	109.438
C1	C5	H17	109.689		C1	C6	C3	65.868
C1	C6	H12	110.868		C1	C6	H18	108.797
C2	C4	C3	110.607		C2	C4	H10	110.033
C2	C4	H16	110.120		C2	C5	H11	126.786
C2	C5	H17	126.767		C3	C4	H10	108.799
C3	C4	H16	110.869		C3	C6	H12	170.522
C3	C6	H18	83.110		C4	C2	C5	55.993
C4	C2	H8	109.438		C4	C2	H14	109.689
C4	C3	C6	65.868		C4	C3	H9	110.868
C4	C3	H15	108.797		C5	C1	C6	110.607
C5	C1	H7	110.033		C5	C1	H13	110.120
C5	C2	H8	126.786		C5	C2	H14	126.767
C6	C1	H7	108.799		C6	C1	H13	110.869
C6	C3	H9	170.522		C6	C3	H15	83.110
H7	C1	H13	106.315		H8	C2	H14	106.447
H9	C3	H15	106.316		H10	C4	H16	106.315
H11	C5	H17	106.447		H12	C6	H18	106.316

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability