All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at CBS-Q

Rotational Constants (cm^-1) from geometry optimized at CBS-Q
See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-235.340567
Energy at 298.15K	-235.355693
Nuclear repulsion energy	256.024566

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 CBS-Q

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	3245	3245	176.27
2	A	3230	3230	0.00
3	A	3209	3209	12.07
4	A	3195	3195	0.00
5	A	3185	3185	62.59
6	A	3179	3179	0.00
7	A	1663	1663	0.00
8	A	1643	1643	7.38
9	A	1623	1623	0.00
10	A	1524	1524	0.00
11	A	1496	1496	0.03
12	A	1458	1458	0.46
13	A	1405	1405	0.00
14	A	1382	1382	0.00
15	A	1368	1368	0.34
16	A	1129	1129	0.23
17	A	1100	1100	0.00
18	A	1016	1016	0.00
19	A	975	975	0.01
20	A	854	854	0.00
21	A	838	838	1.48
22	A	497	497	0.00
23	A	454	454	0.16
24	A	291	291	0.00
25	A	121	121	0.02
26	B	3235	3235	97.59
27	B	3225	3225	91.03
28	B	3214	3214	69.09
29	B	3194	3194	86.11
30	B	3175	3175	12.08
31	B	3173	3173	26.42
32	B	1643	1643	1.44
33	B	1638	1638	0.90
34	B	1623	1623	0.05
35	B	1509	1509	1.98
36	B	1509	1509	2.55
37	B	1508	1508	0.40
38	B	1420	1420	1.62
39	B	1281	1281	2.45
40	B	1255	1255	0.06
41	B	1196	1196	0.03
42	B	1188	1188	0.01
43	B	1103	1103	1.17
44	B	928	928	1.29
45	B	920	920	0.78
46	B	822	822	0.85
47	B	597	597	0.37
48	B	250	250	0.01

Unscaled Zero Point Vibrational Energy (zpe) 39842.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 39842.1 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 CBS-Q

A	B	C
0.14685	0.13888	0.08536

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

Geometric Data calculated at CBS-Q

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.393	0.018	0.381
C2	0.744	1.330	-0.000
C3	0.744	-1.178	-0.381
C4	1.393	-0.018	0.381
C5	-0.744	-1.330	-0.000
C6	-0.744	1.178	-0.381
H7	-1.281	0.194	1.451
H8	0.843	2.024	0.833
H9	1.276	-2.108	-0.189
H10	1.281	-0.194	1.451
H11	-0.843	-2.024	0.833
H12	-1.276	2.108	-0.189
H13	-2.464	-0.015	0.189
H14	1.284	1.776	-0.834
H15	0.836	-0.991	-1.451
H16	2.464	0.015	0.189
H17	-1.284	-1.776	-0.834
H18	-0.836	0.991	-1.451

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5363	2.5647	2.7858	1.5441	1.5310	1.0903	3.0375	3.4594	2.8879	2.1633	2.1689	1.0885	3.4254	3.0564	3.8614	2.1701	2.1474
C2	2.5363		2.5363	1.5441	3.0483	1.5441	2.7385	1.0891	3.4839	2.1719	3.8033	2.1729	3.4840	1.0891	2.7384	2.1729	3.8027	2.1719
C3	2.5647	2.5363		1.5310	1.5441	2.7862	3.0560	3.4256	1.0885	2.1474	2.1702	3.8616	3.4595	3.0369	1.0903	2.1689	2.1632	2.8887
C4	2.7858	1.5441	1.5310		2.5363	2.5647	2.8879	2.1633	2.1689	1.0903	3.0375	3.4594	3.8614	2.1701	2.1474	1.0885	3.4254	3.0564
C5	1.5441	3.0483	1.5441	2.5363		2.5363	2.1719	3.8033	2.1729	2.7385	1.0891	3.4839	2.1729	3.8027	2.1719	3.4840	1.0891	2.7384
C6	1.5310	1.5441	2.7862	2.5647	2.5363		2.1474	2.1702	3.8616	3.0560	3.4256	1.0885	2.1689	2.1632	2.8887	3.4595	3.0369	1.0903
H7	1.0903	2.7385	3.0560	2.8879	2.1719	2.1474		2.8712	3.8112	2.5913	2.3440	2.5205	1.7421	3.7826	3.7825	3.9558	3.0174	3.0423
H8	3.0375	1.0891	3.4256	2.1633	3.8033	2.1702	2.8712		4.2787	2.3440	4.3856	2.3537	3.9381	1.7424	3.7825	2.6605	4.6637	3.0172
H9	3.4594	3.4839	1.0885	2.1689	2.1729	3.8616	3.8112	4.2787		2.5205	2.3537	4.9279	4.3020	3.9376	1.7421	2.4622	2.6609	3.9566
H10	2.8879	2.1719	2.1474	1.0903	2.7385	3.0560	2.5913	2.3440	2.5205		2.8712	3.8112	3.9558	3.0174	3.0423	1.7421	3.7826	3.7825
H11	2.1633	3.8033	2.1702	3.0375	1.0891	3.4256	2.3440	4.3856	2.3537	2.8712		4.2787	2.6605	4.6637	3.0172	3.9381	1.7424	3.7825
H12	2.1689	2.1729	3.8616	3.4594	3.4839	1.0885	2.5205	2.3537	4.9279	3.8112	4.2787		2.4622	2.6609	3.9566	4.3020	3.9376	1.7421
H13	1.0885	3.4840	3.4595	3.8614	2.1729	2.1689	1.7421	3.9381	4.3020	3.9558	2.6605	2.4622		4.2785	3.8119	4.9277	2.3538	2.5204
H14	3.4254	1.0891	3.0369	2.1701	3.8027	2.1632	3.7826	1.7424	3.9376	3.0174	4.6637	2.6609	4.2785		2.8702	2.3538	4.3840	2.3437
H15	3.0564	2.7384	1.0903	2.1474	2.1719	2.8887	3.7825	3.7825	1.7421	3.0423	3.0172	3.9566	3.8119	2.8702		2.5204	2.3437	2.5926
H16	3.8614	2.1729	2.1689	1.0885	3.4840	3.4595	3.9558	2.6605	2.4622	1.7421	3.9381	4.3020	4.9277	2.3538	2.5204		4.2785	3.8119
H17	2.1701	3.8027	2.1632	3.4254	1.0891	3.0369	3.0174	4.6637	2.6609	3.7826	1.7424	3.9376	2.3538	4.3840	2.3437	4.2785		2.8702
H18	2.1474	2.1719	2.8887	3.0564	2.7384	1.0903	3.0423	3.0172	3.9566	3.7825	3.7825	1.7421	2.5204	2.3437	2.5926	3.8119	2.8702

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	56.151		C1	C5	H11	109.259
C1	C5	H17	109.797		C1	C6	C3	65.566
C1	C6	H12	110.646		C1	C6	H18	108.846
C2	C4	C3	111.131		C2	C4	H10	109.865
C2	C4	H16	110.047		C2	C5	H11	126.904
C2	C5	H17	126.850		C3	C4	H10	108.848
C3	C4	H16	110.645		C3	C6	H12	169.526
C3	C6	H18	84.264		C4	C2	C5	56.151
C4	C2	H8	109.259		C4	C2	H14	109.797
C4	C3	C6	65.566		C4	C3	H9	110.646
C4	C3	H15	108.846		C5	C1	C6	111.131
C5	C1	H7	109.865		C5	C1	H13	110.047
C5	C2	H8	126.904		C5	C2	H14	126.850
C6	C1	H7	108.848		C6	C1	H13	110.645
C6	C3	H9	169.526		C6	C3	H15	84.264
H7	C1	H13	106.175		H8	C2	H14	106.245
H9	C3	H15	106.175		H10	C4	H16	106.175
H11	C5	H17	106.245		H12	C6	H18	106.175

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability