All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at MP2=FULL/6-31G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-235.110932
Energy at 298.15K	-235.125394
Nuclear repulsion energy	257.393803

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/6-31G**

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	3196	2987	92.28
2	A	3182	2973	0.00
3	A	3170	2962	4.07
4	A	3131	2926	0.00
5	A	3127	2922	51.07
6	A	3122	2917	0.00
7	A	1576	1473	0.00
8	A	1563	1460	9.27
9	A	1542	1441	0.00
10	A	1430	1336	0.00
11	A	1402	1310	0.01
12	A	1370	1280	0.34
13	A	1334	1246	0.00
14	A	1307	1221	0.00
15	A	1291	1206	0.29
16	A	1095	1023	0.36
17	A	1072	1002	0.00
18	A	971	907	0.00
19	A	927	867	0.02
20	A	844	789	0.00
21	A	806	753	1.35
22	A	475	444	0.00
23	A	437	408	0.19
24	A	294	275	0.00
25	A	140	131	0.02
26	B	3190	2980	47.06
27	B	3181	2973	40.57
28	B	3170	2962	30.67
29	B	3130	2924	61.29
30	B	3119	2914	14.26
31	B	3118	2914	35.97
32	B	1555	1453	2.04
33	B	1550	1448	1.61
34	B	1541	1440	0.10
35	B	1421	1328	0.00
36	B	1420	1327	2.01
37	B	1417	1324	1.67
38	B	1345	1257	1.39
39	B	1209	1130	2.30
40	B	1177	1100	0.02
41	B	1158	1082	0.00
42	B	1140	1065	0.01
43	B	1048	979	1.28
44	B	911	851	1.33
45	B	904	845	0.66
46	B	782	730	1.41
47	B	554	517	0.63
48	B	244	228	0.03

Unscaled Zero Point Vibrational Energy (zpe) 38542.6 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 36014.2 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/6-31G**

A	B	C
0.14853	0.14040	0.08629

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.210	-0.652	0.395
C2	0.000	1.515	-0.000
C3	1.210	-0.652	-0.395
C4	1.210	0.652	0.395
C5	-0.000	-1.515	-0.000
C6	-1.210	0.652	-0.395
H7	-1.168	-0.416	1.460
H8	-0.269	2.168	0.832
H9	2.135	-1.206	-0.238
H10	1.168	0.416	1.460
H11	0.269	-2.168	0.832
H12	-2.135	1.206	-0.238
H13	-2.135	-1.206	0.239
H14	0.269	2.167	-0.832
H15	1.168	-0.416	-1.460
H16	2.135	1.206	0.239
H17	-0.269	-2.167	-0.832
H18	-1.168	0.416	-1.460

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5127	2.5446	2.7481	1.5372	1.5245	1.0921	3.0044	3.4490	2.8160	2.1617	2.1705	1.0902	3.4117	3.0252	3.8295	2.1648	2.1411
C2	2.5127		2.5127	1.5372	3.0294	1.5372	2.6881	1.0911	3.4669	2.1689	3.7847	2.1706	3.4669	1.0911	2.6881	2.1706	3.7844	2.1689
C3	2.5446	2.5127		1.5245	1.5372	2.7482	3.0251	3.4118	1.0902	2.1411	2.1648	3.8295	3.4490	3.0041	1.0921	2.1705	2.1617	2.8162
C4	2.7481	1.5372	1.5245		2.5127	2.5446	2.8160	2.1617	2.1705	1.0921	3.0044	3.4490	3.8295	2.1648	2.1411	1.0902	3.4117	3.0252
C5	1.5372	3.0294	1.5372	2.5127		2.5127	2.1689	3.7847	2.1706	2.6881	1.0911	3.4669	2.1706	3.7844	2.1689	3.4669	1.0911	2.6881
C6	1.5245	1.5372	2.7482	2.5446	2.5127		2.1411	2.1648	3.8295	3.0251	3.4118	1.0902	2.1705	2.1617	2.8162	3.4490	3.0041	1.0921
H7	1.0921	2.6881	3.0251	2.8160	2.1689	2.1411		2.8072	3.7977	2.4803	2.3511	2.5402	1.7470	3.7410	3.7404	3.8779	3.0217	3.0369
H8	3.0044	1.0911	3.4118	2.1617	3.7847	2.1648	2.8072		4.2786	2.3511	4.3684	2.3566	3.9010	1.7487	3.7410	2.6563	4.6433	3.0217
H9	3.4490	3.4669	1.0902	2.1705	2.1706	3.8295	3.7977	4.2786		2.5402	2.3566	4.9048	4.2971	3.9008	1.7470	2.4589	2.6564	3.8781
H10	2.8160	2.1689	2.1411	1.0921	2.6881	3.0251	2.4803	2.3511	2.5402		2.8072	3.7977	3.8779	3.0217	3.0369	1.7470	3.7410	3.7404
H11	2.1617	3.7847	2.1648	3.0044	1.0911	3.4118	2.3511	4.3684	2.3566	2.8072		4.2786	2.6563	4.6433	3.0217	3.9010	1.7487	3.7410
H12	2.1705	2.1706	3.8295	3.4490	3.4669	1.0902	2.5402	2.3566	4.9048	3.7977	4.2786		2.4589	2.6564	3.8781	4.2971	3.9008	1.7470
H13	1.0902	3.4669	3.4490	3.8295	2.1706	2.1705	1.7470	3.9010	4.2971	3.8779	2.6563	2.4589		4.2786	3.7980	4.9047	2.3566	2.5402
H14	3.4117	1.0911	3.0041	2.1648	3.7844	2.1617	3.7410	1.7487	3.9008	3.0217	4.6433	2.6564	4.2786		2.8068	2.3566	4.3678	2.3509
H15	3.0252	2.6881	1.0921	2.1411	2.1689	2.8162	3.7404	3.7410	1.7470	3.0369	3.0217	3.8781	3.7980	2.8068		2.5402	2.3509	2.4807
H16	3.8295	2.1706	2.1705	1.0902	3.4669	3.4490	3.8779	2.6563	2.4589	1.7470	3.9010	4.2971	4.9047	2.3566	2.5402		4.2786	3.7980
H17	2.1648	3.7844	2.1617	3.4117	1.0911	3.0041	3.0217	4.6433	2.6564	3.7410	1.7487	3.9008	2.3566	4.3678	2.3509	4.2786		2.8068
H18	2.1411	2.1689	2.8162	3.0252	2.6881	1.0921	3.0369	3.0217	3.8781	3.7404	3.7410	1.7470	2.5402	2.3509	2.4807	3.7980	2.8068

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	55.863		C1	C5	H11	109.495
C1	C5	H17	109.736		C1	C6	C3	66.049
C1	C6	H12	111.128		C1	C6	H18	108.697
C2	C4	C3	110.304		C2	C4	H10	110.009
C2	C4	H16	110.249		C2	C5	H11	126.753
C2	C5	H17	126.733		C3	C4	H10	108.698
C3	C4	H16	111.128		C3	C6	H12	171.360
C3	C6	H18	82.206		C4	C2	C5	55.863
C4	C2	H8	109.495		C4	C2	H14	109.736
C4	C3	C6	66.049		C4	C3	H9	111.128
C4	C3	H15	108.697		C5	C1	C6	110.304
C5	C1	H7	110.009		C5	C1	H13	110.249
C5	C2	H8	126.753		C5	C2	H14	126.733
C6	C1	H7	108.698		C6	C1	H13	111.128
C6	C3	H9	171.360		C6	C3	H15	82.206
H7	C1	H13	106.364		H8	C2	H14	106.514
H9	C3	H15	106.364		H10	C4	H16	106.364
H11	C5	H17	106.514		H12	C6	H18	106.364

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability