All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at CCD/3-21G

Rotational Constants (cm^-1) from geometry optimized at CCD/3-21G
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-233.518767
Energy at 298.15K	-233.533131
Nuclear repulsion energy	253.496866

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/3-21G

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	3096	3011	89.51
2	A	3079	2994	0.00
3	A	3064	2979	3.41
4	A	3045	2961	0.00
5	A	3039	2955	32.49
6	A	3033	2949	0.00
7	A	1590	1546	0.00
8	A	1586	1542	13.31
9	A	1563	1520	0.00
10	A	1412	1373	0.00
11	A	1403	1364	0.16
12	A	1381	1343	0.37
13	A	1344	1307	0.00
14	A	1303	1267	0.00
15	A	1296	1260	0.73
16	A	1056	1027	0.25
17	A	1030	1001	0.00
18	A	967	940	0.00
19	A	926	900	0.06
20	A	795	773	2.22
21	A	793	771	0.00
22	A	468	455	0.00
23	A	437	425	0.41
24	A	289	281	0.00
25	A	121	118	0.01
26	B	3086	3001	42.23
27	B	3078	2993	37.53
28	B	3065	2980	36.45
29	B	3043	2958	51.57
30	B	3031	2947	24.29
31	B	3031	2947	12.24
32	B	1573	1530	3.09
33	B	1568	1525	3.22
34	B	1564	1521	1.09
35	B	1428	1388	0.02
36	B	1421	1382	0.05
37	B	1411	1372	0.45
38	B	1354	1317	1.82
39	B	1207	1174	1.15
40	B	1192	1159	1.04
41	B	1165	1133	0.19
42	B	1075	1045	0.00
43	B	1047	1018	2.19
44	B	858	834	2.07
45	B	848	824	1.09
46	B	780	758	2.25
47	B	565	549	0.70
48	B	232	226	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37868.1 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 36819.2 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 CCD/3-21G

A	B	C
0.14389	0.13582	0.08366

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

Geometric Data calculated at CCD/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.229	-0.661	0.407
C2	0.000	1.543	-0.000
C3	1.229	-0.661	-0.407
C4	1.229	0.661	0.407
C5	-0.000	-1.543	-0.000
C6	-1.229	0.661	-0.407
H7	-1.176	-0.416	1.479
H8	-0.277	2.194	0.843
H9	2.162	-1.221	-0.243
H10	1.176	0.416	1.479
H11	0.277	-2.194	0.843
H12	-2.162	1.221	-0.243
H13	-2.162	-1.220	0.244
H14	0.278	2.193	-0.844
H15	1.176	-0.416	-1.479
H16	2.162	1.220	0.244
H17	-0.278	-2.193	-0.844
H18	-1.176	0.416	-1.479

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5567	2.5900	2.7918	1.5667	1.5530	1.1010	3.0410	3.4984	2.8450	2.1927	2.1988	1.0999	3.4615	3.0664	3.8821	2.1947	2.1729
C2	2.5567		2.5566	1.5667	3.0862	1.5668	2.7221	1.1004	3.5174	2.1999	3.8408	2.1997	3.5175	1.1004	2.7219	2.1997	3.8402	2.2000
C3	2.5900	2.5566		1.5530	1.5668	2.7920	3.0661	3.4616	1.0998	2.1729	2.1948	3.8822	3.4985	3.0404	1.1010	2.1988	2.1927	2.8454
C4	2.7918	1.5667	1.5530		2.5567	2.5900	2.8450	2.1927	2.1988	1.1010	3.0410	3.4984	3.8821	2.1947	2.1729	1.0999	3.4615	3.0664
C5	1.5667	3.0862	1.5668	2.5567		2.5566	2.1999	3.8408	2.1997	2.7221	1.1004	3.5174	2.1997	3.8402	2.2000	3.5175	1.1004	2.7219
C6	1.5530	1.5668	2.7920	2.5900	2.5566		2.1729	2.1948	3.8822	3.0661	3.4616	1.0998	2.1988	2.1927	2.8454	3.4985	3.0404	1.1010
H7	1.1010	2.7221	3.0661	2.8450	2.1999	2.1729		2.8327	3.8412	2.4941	2.3821	2.5730	1.7737	3.7836	3.7789	3.9174	3.0592	3.0731
H8	3.0410	1.1004	3.4616	2.1927	3.8408	2.1948	2.8327		4.3345	2.3821	4.4223	2.3834	3.9458	1.7754	3.7835	2.6938	4.6998	3.0591
H9	3.4984	3.5174	1.0998	2.1988	2.1997	3.8822	3.8412	4.3345		2.5730	2.3834	4.9659	4.3519	3.9452	1.7737	2.4892	2.6942	3.9179
H10	2.8450	2.1999	2.1729	1.1010	2.7221	3.0661	2.4941	2.3821	2.5730		2.8327	3.8412	3.9174	3.0592	3.0731	1.7737	3.7836	3.7789
H11	2.1927	3.8408	2.1948	3.0410	1.1004	3.4616	2.3821	4.4223	2.3834	2.8327		4.3345	2.6938	4.6998	3.0591	3.9458	1.7754	3.7835
H12	2.1988	2.1997	3.8822	3.4984	3.5174	1.0998	2.5730	2.3834	4.9659	3.8412	4.3345		2.4892	2.6942	3.9179	4.3519	3.9452	1.7737
H13	1.0999	3.5175	3.4985	3.8821	2.1997	2.1988	1.7737	3.9458	4.3519	3.9174	2.6938	2.4892		4.3345	3.8417	4.9658	2.3834	2.5730
H14	3.4615	1.1004	3.0404	2.1947	3.8402	2.1927	3.7836	1.7754	3.9452	3.0592	4.6998	2.6942	4.3345		2.8319	2.3834	4.4211	2.3819
H15	3.0664	2.7219	1.1010	2.1729	2.2000	2.8454	3.7789	3.7835	1.7737	3.0731	3.0591	3.9179	3.8417	2.8319		2.5730	2.3819	2.4950
H16	3.8821	2.1997	2.1988	1.0999	3.5175	3.4985	3.9174	2.6938	2.4892	1.7737	3.9458	4.3519	4.9658	2.3834	2.5730		4.3345	3.8417
H17	2.1947	3.8402	2.1927	3.4615	1.1004	3.0404	3.0592	4.6998	2.6942	3.7836	1.7754	3.9452	2.3834	4.4211	2.3819	4.3345		2.8319
H18	2.1729	2.2000	2.8454	3.0664	2.7219	1.1010	3.0731	3.0591	3.9179	3.7789	3.7835	1.7737	2.5730	2.3819	2.4950	3.8417	2.8319

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	55.749		C1	C5	H11	109.350
C1	C5	H17	109.504		C1	C6	C3	66.205
C1	C6	H12	110.802		C1	C6	H18	108.717
C2	C4	C3	110.067		C2	C4	H10	109.878
C2	C4	H16	109.923		C2	C5	H11	126.246
C2	C5	H17	126.204		C3	C4	H10	108.719
C3	C4	H16	110.803		C3	C6	H12	171.046
C3	C6	H18	81.480		C4	C2	C5	55.749
C4	C2	H8	109.350		C4	C2	H14	109.504
C4	C3	C6	66.205		C4	C3	H9	110.802
C4	C3	H15	108.717		C5	C1	C6	110.067
C5	C1	H7	109.878		C5	C1	H13	109.923
C5	C2	H8	126.246		C5	C2	H14	126.204
C6	C1	H7	108.719		C6	C1	H13	110.803
C6	C3	H9	171.046		C6	C3	H15	81.480
H7	C1	H13	107.402		H8	C2	H14	107.550
H9	C3	H15	107.402		H10	C4	H16	107.402
H11	C5	H17	107.550		H12	C6	H18	107.402

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability