All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at MP2=FULL/STO-3G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-231.787045
Energy at 298.15K	-231.801196
Nuclear repulsion energy	251.823176

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/STO-3G

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	3526	3134	18.61
2	A	3516	3126	0.00
3	A	3514	3124	0.32
4	A	3409	3031	0.00
5	A	3405	3027	9.96
6	A	3403	3025	0.00
7	A	1742	1548	0.00
8	A	1726	1534	0.20
9	A	1720	1529	0.00
10	A	1580	1404	0.00
11	A	1547	1375	0.28
12	A	1500	1333	0.17
13	A	1434	1275	0.00
14	A	1419	1261	0.00
15	A	1406	1250	0.64
16	A	1184	1053	0.05
17	A	1157	1029	0.00
18	A	1045	929	0.00
19	A	1019	906	0.00
20	A	889	790	0.00
21	A	855	760	1.79
22	A	502	446	0.00
23	A	452	402	0.47
24	A	274	243	0.00
25	A	100	89	0.00
26	B	3521	3129	4.06
27	B	3520	3129	4.29
28	B	3512	3122	3.12
29	B	3407	3029	13.26
30	B	3405	3027	11.89
31	B	3402	3024	1.99
32	B	1730	1538	0.20
33	B	1729	1537	0.38
34	B	1715	1525	0.01
35	B	1561	1388	11.58
36	B	1558	1385	14.64
37	B	1554	1382	0.04
38	B	1454	1292	1.09
39	B	1319	1173	1.71
40	B	1298	1154	0.42
41	B	1253	1114	0.03
42	B	1235	1098	0.03
43	B	1108	985	0.82
44	B	976	867	0.70
45	B	976	867	0.30
46	B	838	745	1.09
47	B	612	544	0.51
48	B	237	210	0.03

Unscaled Zero Point Vibrational Energy (zpe) 42121.6 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 37441.9 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/STO-3G

A	B	C
0.14203	0.13413	0.08178

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.243	-0.676	0.390
C2	0.000	1.553	-0.000
C3	1.243	-0.676	-0.390
C4	1.243	0.676	0.390
C5	-0.000	-1.553	-0.000
C6	-1.243	0.676	-0.390
H7	-1.224	-0.463	1.475
H8	-0.260	2.211	0.850
H9	2.175	-1.236	-0.183
H10	1.224	0.463	1.475
H11	0.260	-2.211	0.850
H12	-2.175	1.236	-0.183
H13	-2.175	-1.235	0.184
H14	0.261	2.210	-0.851
H15	1.224	-0.464	-1.475
H16	2.175	1.235	0.184
H17	-0.261	-2.210	-0.851
H18	-1.224	0.464	-1.475

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5822	2.6059	2.8303	1.5706	1.5611	1.1060	3.0847	3.5107	2.9259	2.1971	2.2024	1.1060	3.4831	3.1003	3.9217	2.2044	2.1857
C2	2.5822		2.5821	1.5706	3.1063	1.5706	2.7823	1.1060	3.5411	2.2048	3.8679	2.2058	3.5412	1.1060	2.7821	2.2057	3.8672	2.2048
C3	2.6059	2.5821		1.5611	1.5706	2.8306	3.0998	3.4833	1.1060	2.1857	2.2045	3.9219	3.5109	3.0840	1.1060	2.2024	2.1971	2.9267
C4	2.8303	1.5706	1.5611		2.5822	2.6059	2.9259	2.1971	2.2024	1.1060	3.0847	3.5107	3.9217	2.2044	2.1857	1.1060	3.4831	3.1003
C5	1.5706	3.1063	1.5706	2.5822		2.5821	2.2048	3.8679	2.2058	2.7823	1.1060	3.5411	2.2057	3.8672	2.2048	3.5412	1.1060	2.7821
C6	1.5611	1.5706	2.8306	2.6059	2.5821		2.1857	2.2045	3.9219	3.0998	3.4833	1.1060	2.2024	2.1971	2.9267	3.5109	3.0840	1.1060
H7	1.1060	2.7823	3.0998	2.9259	2.2048	2.1857		2.9110	3.8595	2.6167	2.3761	2.5578	1.7798	3.8421	3.8334	4.0127	3.0642	3.0924
H8	3.0847	1.1060	3.4833	2.1971	3.8679	2.2045	2.9110		4.3445	2.3761	4.4529	2.3848	3.9986	1.7784	3.8420	2.7063	4.7373	3.0641
H9	3.5107	3.5411	1.1060	2.2024	2.2058	3.9219	3.8595	4.3445		2.5578	2.3848	5.0026	4.3655	3.9980	1.7798	2.4977	2.7068	4.0136
H10	2.9259	2.2048	2.1857	1.1060	2.7823	3.0998	2.6167	2.3761	2.5578		2.9110	3.8595	4.0127	3.0642	3.0924	1.7798	3.8421	3.8334
H11	2.1971	3.8679	2.2045	3.0847	1.1060	3.4833	2.3761	4.4529	2.3848	2.9110		4.3445	2.7063	4.7373	3.0641	3.9986	1.7784	3.8420
H12	2.2024	2.2058	3.9219	3.5107	3.5411	1.1060	2.5578	2.3848	5.0026	3.8595	4.3445		2.4977	2.7068	4.0136	4.3655	3.9980	1.7798
H13	1.1060	3.5412	3.5109	3.9217	2.2057	2.2024	1.7798	3.9986	4.3655	4.0127	2.7063	2.4977		4.3444	3.8604	5.0025	2.3850	2.5577
H14	3.4831	1.1060	3.0840	2.2044	3.8672	2.1971	3.8421	1.7784	3.9980	3.0642	4.7373	2.7068	4.3444		2.9100	2.3850	4.4512	2.3759
H15	3.1003	2.7821	1.1060	2.1857	2.2048	2.9267	3.8334	3.8420	1.7798	3.0924	3.0641	4.0136	3.8604	2.9100		2.5577	2.3759	2.6182
H16	3.9217	2.2057	2.2024	1.1060	3.5412	3.5109	4.0127	2.7063	2.4977	1.7798	3.9986	4.3655	5.0025	2.3850	2.5577		4.3444	3.8604
H17	2.2044	3.8672	2.1971	3.4831	1.1060	3.0840	3.0642	4.7373	2.7068	3.8421	1.7784	3.9980	2.3850	4.4512	2.3759	4.3444		2.9100
H18	2.1857	2.2048	2.9267	3.1003	2.7821	1.1060	3.0924	3.0641	4.0136	3.8334	3.8420	1.7798	2.5577	2.3759	2.6182	3.8604	2.9100

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	56.058		C1	C5	H11	109.106
C1	C5	H17	109.675		C1	C6	C3	65.546
C1	C6	H12	110.170		C1	C6	H18	108.878
C2	C4	C3	111.080		C2	C4	H10	109.699
C2	C4	H16	109.773		C2	C5	H11	126.514
C2	C5	H17	126.456		C3	C4	H10	108.881
C3	C4	H16	110.171		C3	C6	H12	168.976
C3	C6	H18	83.857		C4	C2	C5	56.058
C4	C2	H8	109.106		C4	C2	H14	109.675
C4	C3	C6	65.546		C4	C3	H9	110.170
C4	C3	H15	108.878		C5	C1	C6	111.080
C5	C1	H7	109.699		C5	C1	H13	109.773
C5	C2	H8	126.514		C5	C2	H14	126.456
C6	C1	H7	108.881		C6	C1	H13	110.171
C6	C3	H9	168.976		C6	C3	H15	83.857
H7	C1	H13	107.149		H8	C2	H14	107.030
H9	C3	H15	107.148		H10	C4	H16	107.149
H11	C5	H17	107.030		H12	C6	H18	107.148

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability