All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at MP2=FULL/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G(2df,p)

	hartrees
Energy at 0K	-235.261825
Energy at 298.15K	-235.276294
Nuclear repulsion energy	258.032812

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(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	A	3182	2991	68.51
2	A	3166	2975	0.00
3	A	3156	2966	1.71
4	A	3118	2930	0.00
5	A	3114	2927	38.11
6	A	3109	2922	0.00
7	A	1555	1462	0.00
8	A	1543	1450	10.83
9	A	1519	1428	0.00
10	A	1411	1327	0.00
11	A	1378	1295	0.03
12	A	1354	1273	0.44
13	A	1326	1246	0.00
14	A	1299	1221	0.00
15	A	1287	1210	0.24
16	A	1095	1029	0.57
17	A	1071	1007	0.00
18	A	960	903	0.00
19	A	921	866	0.05
20	A	846	795	0.00
21	A	801	753	1.90
22	A	465	437	0.00
23	A	434	408	0.46
24	A	298	280	0.00
25	A	137	129	0.01
26	B	3175	2984	30.19
27	B	3166	2976	30.01
28	B	3154	2964	25.84
29	B	3117	2930	51.81
30	B	3106	2920	31.07
31	B	3106	2919	9.99
32	B	1534	1442	2.75
33	B	1532	1440	2.64
34	B	1521	1430	0.37
35	B	1406	1322	0.23
36	B	1398	1314	0.95
37	B	1397	1313	0.60
38	B	1344	1263	1.47
39	B	1198	1126	1.84
40	B	1163	1093	0.01
41	B	1158	1089	0.01
42	B	1135	1067	0.00
43	B	1037	975	1.40
44	B	914	859	1.87
45	B	906	852	0.98
46	B	778	731	1.96
47	B	562	528	0.72
48	B	254	239	0.05

Unscaled Zero Point Vibrational Energy (zpe) 38302.9 cm^-1
Scaled (by 0.9399) Zero Point Vibrational Energy (zpe) 36000.9 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/6-31G(2df,p)

A	B	C
0.14944	0.14102	0.08715

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

Geometric Data calculated at MP2=FULL/6-31G(2df,p)

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.202	-0.646	0.402
C2	0.000	1.510	-0.000
C3	1.202	-0.646	-0.402
C4	1.202	0.646	0.402
C5	-0.000	-1.510	-0.000
C6	-1.202	0.646	-0.402
H7	-1.152	-0.400	1.465
H8	-0.277	2.162	0.830
H9	2.130	-1.201	-0.256
H10	1.152	0.400	1.465
H11	0.277	-2.162	0.830
H12	-2.130	1.201	-0.256
H13	-2.130	-1.201	0.257
H14	0.277	2.162	-0.831
H15	1.152	-0.400	-1.465
H16	2.130	1.201	0.257
H17	-0.277	-2.162	-0.831
H18	-1.152	0.400	-1.465

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5016	2.5358	2.7298	1.5345	1.5219	1.0921	2.9873	3.4417	2.7866	2.1611	2.1692	1.0905	3.4047	3.0150	3.8126	2.1617	2.1406
C2	2.5016		2.5015	1.5345	3.0208	1.5345	2.6687	1.0912	3.4574	2.1695	3.7753	2.1674	3.4574	1.0912	2.6686	2.1674	3.7750	2.1695
C3	2.5358	2.5015		1.5219	1.5345	2.7300	3.0149	3.4048	1.0905	2.1406	2.1617	3.8127	3.4418	2.9870	1.0921	2.1692	2.1611	2.7869
C4	2.7298	1.5345	1.5219		2.5016	2.5358	2.7866	2.1611	2.1692	1.0921	2.9873	3.4417	3.8126	2.1617	2.1406	1.0905	3.4047	3.0150
C5	1.5345	3.0208	1.5345	2.5016		2.5015	2.1695	3.7753	2.1674	2.6687	1.0912	3.4574	2.1674	3.7750	2.1695	3.4574	1.0912	2.6686
C6	1.5219	1.5345	2.7300	2.5358	2.5015		2.1406	2.1617	3.8127	3.0149	3.4048	1.0905	2.1692	2.1611	2.7869	3.4418	2.9870	1.0921
H7	1.0921	2.6687	3.0149	2.7866	2.1695	2.1406		2.7804	3.7914	2.4384	2.3560	2.5459	1.7488	3.7246	3.7272	3.8459	3.0231	3.0369
H8	2.9873	1.0912	3.4048	2.1611	3.7753	2.1617	2.7804		4.2759	2.3560	4.3594	2.3530	3.8821	1.7509	3.7245	2.6543	4.6316	3.0230
H9	3.4417	3.4574	1.0905	2.1692	2.1674	3.8127	3.7914	4.2759		2.5459	2.3530	4.8902	4.2904	3.8818	1.7488	2.4562	2.6545	3.8462
H10	2.7866	2.1695	2.1406	1.0921	2.6687	3.0149	2.4384	2.3560	2.5459		2.7804	3.7914	3.8459	3.0231	3.0369	1.7488	3.7246	3.7272
H11	2.1611	3.7753	2.1617	2.9873	1.0912	3.4048	2.3560	4.3594	2.3530	2.7804		4.2759	2.6543	4.6316	3.0230	3.8821	1.7509	3.7245
H12	2.1692	2.1674	3.8127	3.4417	3.4574	1.0905	2.5459	2.3530	4.8902	3.7914	4.2759		2.4562	2.6545	3.8462	4.2904	3.8818	1.7488
H13	1.0905	3.4574	3.4418	3.8126	2.1674	2.1692	1.7488	3.8821	4.2904	3.8459	2.6543	2.4562		4.2759	3.7917	4.8901	2.3531	2.5459
H14	3.4047	1.0912	2.9870	2.1617	3.7750	2.1611	3.7246	1.7509	3.8818	3.0231	4.6316	2.6545	4.2759		2.7798	2.3531	4.3586	2.3558
H15	3.0150	2.6686	1.0921	2.1406	2.1695	2.7869	3.7272	3.7245	1.7488	3.0369	3.0230	3.8462	3.7917	2.7798		2.5459	2.3558	2.4389
H16	3.8126	2.1674	2.1692	1.0905	3.4574	3.4418	3.8459	2.6543	2.4562	1.7488	3.8821	4.2904	4.8901	2.3531	2.5459		4.2759	3.7917
H17	2.1617	3.7750	2.1611	3.4047	1.0912	2.9870	3.0231	4.6316	2.6545	3.7246	1.7509	3.8818	2.3531	4.3586	2.3558	4.2759		2.7798
H18	2.1406	2.1695	2.7869	3.0150	2.6686	1.0921	3.0369	3.0230	3.8462	3.7272	3.7245	1.7488	2.5459	2.3558	2.4389	3.7917	2.7798

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	55.715		C1	C5	H11	109.627
C1	C5	H17	109.673		C1	C6	C3	66.309
C1	C6	H12	111.191		C1	C6	H18	108.833
C2	C4	C3	109.857		C2	C4	H10	110.241
C2	C4	H16	110.162		C2	C5	H11	126.666
C2	C5	H17	126.638		C3	C4	H10	108.835
C3	C4	H16	111.190		C3	C6	H12	171.881
C3	C6	H18	81.527		C4	C2	C5	55.715
C4	C2	H8	109.627		C4	C2	H14	109.673
C4	C3	C6	66.309		C4	C3	H9	111.191
C4	C3	H15	108.833		C5	C1	C6	109.857
C5	C1	H7	110.241		C5	C1	H13	110.162
C5	C2	H8	126.666		C5	C2	H14	126.638
C6	C1	H7	108.835		C6	C1	H13	111.190
C6	C3	H9	171.881		C6	C3	H15	81.527
H7	C1	H13	106.497		H8	C2	H14	106.697
H9	C3	H15	106.497		H10	C4	H16	106.497
H11	C5	H17	106.697		H12	C6	H18	106.497

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability