All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/cc-pVTZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-235.415797
Energy at 298.15K	-235.430224
Nuclear repulsion energy	258.650380

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 MP2=FULL/cc-pVTZ

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	3137	2978	71.05
2	A	3129	2971	0.00
3	A	3112	2955	13.41
4	A	3087	2931	0.00
5	A	3081	2925	55.77
6	A	3075	2920	0.00
7	A	1538	1460	0.00
8	A	1524	1447	12.45
9	A	1502	1426	0.00
10	A	1390	1320	0.00
11	A	1361	1293	0.08
12	A	1343	1275	0.49
13	A	1309	1242	0.00
14	A	1285	1220	0.00
15	A	1270	1205	0.24
16	A	1080	1026	0.69
17	A	1061	1007	0.00
18	A	948	900	0.00
19	A	908	862	0.01
20	A	837	795	0.00
21	A	788	748	1.65
22	A	467	443	0.00
23	A	427	406	0.26
24	A	294	279	0.00
25	A	139	132	0.05
26	B	3133	2975	63.00
27	B	3125	2966	50.29
28	B	3114	2957	24.24
29	B	3088	2932	58.65
30	B	3076	2920	5.15
31	B	3065	2910	18.61
32	B	1517	1441	4.70
33	B	1512	1435	4.60
34	B	1503	1427	0.64
35	B	1386	1316	0.14
36	B	1385	1315	0.28
37	B	1381	1311	0.11
38	B	1326	1259	1.94
39	B	1184	1124	1.54
40	B	1151	1093	0.03
41	B	1143	1085	0.05
42	B	1119	1063	0.01
43	B	1031	979	1.25
44	B	903	858	2.34
45	B	895	849	1.21
46	B	765	726	1.59
47	B	544	516	0.39
48	B	250	237	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37844.5 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 35929.6 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 MP2=FULL/cc-pVTZ

A	B	C
0.15008	0.14169	0.08745

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.201	-0.645	0.399
C2	0.000	1.507	-0.000
C3	1.201	-0.646	-0.399
C4	1.201	0.645	0.399
C5	-0.000	-1.507	-0.000
C6	-1.201	0.646	-0.399
H7	-1.146	-0.399	1.459
H8	-0.274	2.156	0.828
H9	2.125	-1.199	-0.258
H10	1.146	0.399	1.459
H11	0.274	-2.156	0.828
H12	-2.125	1.199	-0.258
H13	-2.125	-1.199	0.259
H14	0.274	2.156	-0.829
H15	1.146	-0.399	-1.459
H16	2.125	1.199	0.259
H17	-0.274	-2.156	-0.829
H18	-1.146	0.399	-1.459

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.4974	2.5317	2.7272	1.5314	1.5181	1.0891	2.9821	3.4354	2.7789	2.1545	2.1651	1.0860	3.3958	3.0039	3.8058	2.1560	2.1323
C2	2.4974		2.4974	1.5314	3.0147	1.5314	2.6600	1.0872	3.4504	2.1610	3.7659	2.1627	3.4505	1.0872	2.6599	2.1627	3.7656	2.1610
C3	2.5317	2.4974		1.5181	1.5314	2.7273	3.0038	3.3959	1.0860	2.1323	2.1560	3.8059	3.4354	2.9818	1.0891	2.1651	2.1544	2.7791
C4	2.7272	1.5314	1.5181		2.4974	2.5317	2.7789	2.1545	2.1651	1.0891	2.9821	3.4354	3.8058	2.1560	2.1323	1.0860	3.3958	3.0039
C5	1.5314	3.0147	1.5314	2.4974		2.4974	2.1610	3.7659	2.1627	2.6600	1.0872	3.4504	2.1627	3.7656	2.1610	3.4505	1.0872	2.6599
C6	1.5181	1.5314	2.7273	2.5317	2.4974		2.1323	2.1560	3.8059	3.0038	3.3959	1.0860	2.1651	2.1544	2.7791	3.4354	2.9818	1.0891
H7	1.0891	2.6600	3.0038	2.7789	2.1610	2.1323		2.7726	3.7798	2.4268	2.3456	2.5416	1.7432	3.7115	3.7102	3.8331	3.0131	3.0247
H8	2.9821	1.0872	3.3959	2.1545	3.7659	2.1560	2.7726		4.2651	2.3456	4.3470	2.3501	3.8739	1.7449	3.7114	2.6449	4.6192	3.0130
H9	3.4354	3.4504	1.0860	2.1651	2.1627	3.8059	3.7798	4.2651		2.5416	2.3501	4.8796	4.2812	3.8736	1.7432	2.4527	2.6451	3.8334
H10	2.7789	2.1610	2.1323	1.0891	2.6600	3.0038	2.4268	2.3456	2.5416		2.7726	3.7798	3.8331	3.0131	3.0247	1.7432	3.7115	3.7102
H11	2.1545	3.7659	2.1560	2.9821	1.0872	3.3959	2.3456	4.3470	2.3501	2.7726		4.2651	2.6449	4.6192	3.0130	3.8739	1.7449	3.7114
H12	2.1651	2.1627	3.8059	3.4354	3.4504	1.0860	2.5416	2.3501	4.8796	3.7798	4.2651		2.4527	2.6451	3.8334	4.2812	3.8736	1.7432
H13	1.0860	3.4505	3.4354	3.8058	2.1627	2.1651	1.7432	3.8739	4.2812	3.8331	2.6449	2.4527		4.2650	3.7801	4.8796	2.3501	2.5416
H14	3.3958	1.0872	2.9818	2.1560	3.7656	2.1544	3.7115	1.7449	3.8736	3.0131	4.6192	2.6451	4.2650		2.7721	2.3501	4.3463	2.3454
H15	3.0039	2.6599	1.0891	2.1323	2.1610	2.7791	3.7102	3.7114	1.7432	3.0247	3.0130	3.8334	3.7801	2.7721		2.5416	2.3454	2.4273
H16	3.8058	2.1627	2.1651	1.0860	3.4505	3.4354	3.8331	2.6449	2.4527	1.7432	3.8739	4.2812	4.8796	2.3501	2.5416		4.2650	3.7801
H17	2.1560	3.7656	2.1544	3.3958	1.0872	2.9818	3.0131	4.6192	2.6451	3.7115	1.7449	3.8736	2.3501	4.3463	2.3454	4.2650		2.7721
H18	2.1323	2.1610	2.7791	3.0039	2.6599	1.0891	3.0247	3.0130	3.8334	3.7102	3.7114	1.7432	2.5416	2.3454	2.4273	3.7801	2.7721

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	55.752		C1	C5	H11	109.560
C1	C5	H17	109.680		C1	C6	C3	66.260
C1	C6	H12	111.406		C1	C6	H18	108.618
C2	C4	C3	109.960		C2	C4	H10	109.964
C2	C4	H16	110.280		C2	C5	H11	126.642
C2	C5	H17	126.617		C3	C4	H10	108.619
C3	C4	H16	111.406		C3	C6	H12	172.076
C3	C6	H18	81.278		C4	C2	C5	55.752
C4	C2	H8	109.560		C4	C2	H14	109.680
C4	C3	C6	66.260		C4	C3	H9	111.406
C4	C3	H15	108.618		C5	C1	C6	109.960
C5	C1	H7	109.964		C5	C1	H13	110.280
C5	C2	H8	126.642		C5	C2	H14	126.617
C6	C1	H7	108.619		C6	C1	H13	111.406
C6	C3	H9	172.076		C6	C3	H15	81.278
H7	C1	H13	106.538		H8	C2	H14	106.741
H9	C3	H15	106.538		H10	C4	H16	106.538
H11	C5	H17	106.741		H12	C6	H18	106.538

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability