All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at CCD/cc-pVDZ

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

Geometric Data calculated at CCD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-235.144332
Energy at 298.15K	-235.158702
Nuclear repulsion energy	254.779957

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 CCD/cc-pVDZ

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	3128	2993	99.63
2	A	3117	2982	0.00
3	A	3101	2967	8.82
4	A	3072	2939	0.00
5	A	3065	2932	59.69
6	A	3059	2926	0.00
7	A	1520	1454	0.00
8	A	1504	1439	8.33
9	A	1483	1419	0.00
10	A	1405	1344	0.00
11	A	1378	1318	0.00
12	A	1340	1282	0.38
13	A	1301	1244	0.00
14	A	1279	1223	0.00
15	A	1264	1209	0.21
16	A	1079	1033	0.31
17	A	1057	1011	0.00
18	A	948	907	0.00
19	A	909	869	0.00
20	A	830	794	0.00
21	A	787	753	1.59
22	A	468	448	0.00
23	A	428	409	0.21
24	A	285	272	0.00
25	A	127	122	0.05
26	B	3121	2986	63.83
27	B	3114	2979	50.74
28	B	3103	2968	33.68
29	B	3070	2937	65.59
30	B	3056	2924	28.86
31	B	3056	2923	13.97
32	B	1500	1435	2.92
33	B	1496	1431	2.10
34	B	1483	1418	0.25
35	B	1392	1331	0.12
36	B	1389	1329	2.02
37	B	1388	1328	2.43
38	B	1312	1256	1.50
39	B	1187	1136	1.53
40	B	1157	1107	0.08
41	B	1144	1095	0.03
42	B	1112	1064	0.09
43	B	1028	983	0.86
44	B	897	858	1.08
45	B	890	852	0.66
46	B	765	732	0.50
47	B	551	527	0.28
48	B	242	232	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37691.4 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 36059.4 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 CCD/cc-pVDZ

A	B	C
0.14564	0.13777	0.08447

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.222	-0.660	0.393
C2	0.000	1.528	-0.000
C3	1.222	-0.660	-0.393
C4	1.222	0.660	0.393
C5	-0.000	-1.528	-0.000
C6	-1.222	0.660	-0.393
H7	-1.190	-0.429	1.476
H8	-0.267	2.191	0.845
H9	2.159	-1.222	-0.223
H10	1.190	0.429	1.476
H11	0.267	-2.191	0.845
H12	-2.159	1.222	-0.223
H13	-2.159	-1.222	0.223
H14	0.267	2.191	-0.845
H15	1.190	-0.429	-1.476
H16	2.159	1.222	0.223
H17	-0.267	-2.191	-0.845
H18	-1.190	0.429	-1.476

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5374	2.5676	2.7783	1.5495	1.5370	1.1077	3.0410	3.4821	2.8595	2.1825	2.1908	1.1051	3.4465	3.0602	3.8732	2.1879	2.1634
C2	2.5374		2.5373	1.5495	3.0563	1.5496	2.7249	1.1064	3.5032	2.1913	3.8233	2.1918	3.5032	1.1064	2.7248	2.1918	3.8229	2.1913
C3	2.5676	2.5373		1.5370	1.5496	2.7784	3.0599	3.4466	1.1051	2.1634	2.1880	3.8733	3.4822	3.0406	1.1077	2.1908	2.1825	2.8598
C4	2.7783	1.5495	1.5370		2.5374	2.5676	2.8595	2.1825	2.1908	1.1077	3.0410	3.4821	3.8732	2.1879	2.1634	1.1051	3.4465	3.0602
C5	1.5495	3.0563	1.5496	2.5374		2.5373	2.1913	3.8233	2.1918	2.7249	1.1064	3.5032	2.1918	3.8229	2.1913	3.5032	1.1064	2.7248
C6	1.5370	1.5496	2.7784	2.5676	2.5373		2.1634	2.1880	3.8733	3.0599	3.4466	1.1051	2.1908	2.1825	2.8598	3.4822	3.0406	1.1077
H7	1.1077	2.7249	3.0599	2.8595	2.1913	2.1634		2.8489	3.8376	2.5296	2.3716	2.5594	1.7708	3.7910	3.7915	3.9378	3.0563	3.0737
H8	3.0410	1.1064	3.4466	2.1825	3.8233	2.1880	2.8489		4.3209	2.3716	4.4146	2.3789	3.9514	1.7719	3.7909	2.6848	4.6962	3.0563
H9	3.4821	3.5032	1.1051	2.1908	2.1918	3.8733	3.8376	4.3209		2.5594	2.3789	4.9611	4.3405	3.9510	1.7708	2.4840	2.6851	3.9382
H10	2.8595	2.1913	2.1634	1.1077	2.7249	3.0599	2.5296	2.3716	2.5594		2.8489	3.8376	3.9378	3.0563	3.0737	1.7708	3.7910	3.7915
H11	2.1825	3.8233	2.1880	3.0410	1.1064	3.4466	2.3716	4.4146	2.3789	2.8489		4.3209	2.6848	4.6962	3.0563	3.9514	1.7719	3.7909
H12	2.1908	2.1918	3.8733	3.4821	3.5032	1.1051	2.5594	2.3789	4.9611	3.8376	4.3209		2.4840	2.6851	3.9382	4.3405	3.9510	1.7708
H13	1.1051	3.5032	3.4822	3.8732	2.1918	2.1908	1.7708	3.9514	4.3405	3.9378	2.6848	2.4840		4.3209	3.8380	4.9610	2.3790	2.5594
H14	3.4465	1.1064	3.0406	2.1879	3.8229	2.1825	3.7910	1.7719	3.9510	3.0563	4.6962	2.6851	4.3209		2.8482	2.3790	4.4136	2.3714
H15	3.0602	2.7248	1.1077	2.1634	2.1913	2.8598	3.7915	3.7909	1.7708	3.0737	3.0563	3.9382	3.8380	2.8482		2.5594	2.3714	2.5302
H16	3.8732	2.1918	2.1908	1.1051	3.5032	3.4822	3.9378	2.6848	2.4840	1.7708	3.9514	4.3405	4.9610	2.3790	2.5594		4.3209	3.8380
H17	2.1879	3.8229	2.1825	3.4465	1.1064	3.0406	3.0563	4.6962	2.6851	3.7910	1.7719	3.9510	2.3790	4.4136	2.3714	4.3209		2.8482
H18	2.1634	2.1913	2.8598	3.0602	2.7248	1.1077	3.0737	3.0563	3.9382	3.7915	3.7909	1.7708	2.5594	2.3714	2.5302	3.8380	2.8482

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	55.945		C1	C5	H11	109.390
C1	C5	H17	109.806		C1	C6	C3	65.884
C1	C6	H12	110.979		C1	C6	H18	108.685
C2	C4	C3	110.582		C2	C4	H10	109.996
C2	C4	H16	110.184		C2	C5	H11	126.813
C2	C5	H17	126.780		C3	C4	H10	108.687
C3	C4	H16	110.979		C3	C6	H12	170.800
C3	C6	H18	82.834		C4	C2	C5	55.945
C4	C2	H8	109.390		C4	C2	H14	109.806
C4	C3	C6	65.884		C4	C3	H9	110.979
C4	C3	H15	108.685		C5	C1	C6	110.582
C5	C1	H7	109.996		C5	C1	H13	110.184
C5	C2	H8	126.813		C5	C2	H14	126.780
C6	C1	H7	108.687		C6	C1	H13	110.979
C6	C3	H9	170.800		C6	C3	H15	82.834
H7	C1	H13	106.312		H8	C2	H14	106.407
H9	C3	H15	106.312		H10	C4	H16	106.312
H11	C5	H17	106.407		H12	C6	H18	106.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability