All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at CCD/6-31+G**

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

Geometric Data calculated at CCD/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31+G**

	hartrees
Energy at 0K	-235.152654
Energy at 298.15K	-235.167077
Nuclear repulsion energy	256.244385

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/6-31+G**

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	3163	2981	117.25
2	A	3151	2969	0.00
3	A	3135	2955	10.14
4	A	3107	2928	0.00
5	A	3102	2923	65.39
6	A	3096	2917	0.00
7	A	1569	1479	0.00
8	A	1553	1464	9.08
9	A	1534	1445	0.00
10	A	1431	1349	0.00
11	A	1407	1326	0.05
12	A	1374	1294	0.36
13	A	1323	1246	0.00
14	A	1298	1223	0.00
15	A	1285	1211	0.33
16	A	1090	1027	0.40
17	A	1066	1004	0.00
18	A	965	910	0.00
19	A	926	873	0.00
20	A	835	787	0.00
21	A	801	754	1.14
22	A	474	446	0.00
23	A	436	411	0.05
24	A	287	271	0.00
25	A	133	126	0.04
26	B	3156	2974	70.74
27	B	3148	2967	57.12
28	B	3137	2956	40.12
29	B	3106	2927	74.39
30	B	3093	2915	17.91
31	B	3091	2913	35.26
32	B	1550	1461	3.22
33	B	1545	1455	2.32
34	B	1535	1446	0.19
35	B	1422	1340	1.28
36	B	1421	1339	0.60
37	B	1415	1334	0.51
38	B	1332	1255	1.73
39	B	1209	1140	1.94
40	B	1178	1110	0.02
41	B	1155	1088	0.01
42	B	1129	1064	0.02
43	B	1044	984	1.12
44	B	901	849	1.44
45	B	895	843	0.79
46	B	779	734	0.85
47	B	559	527	0.26
48	B	235	221	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38286.4 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 36077.3 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/6-31+G**

A	B	C
0.14700	0.13926	0.08518

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

Geometric Data calculated at CCD/6-31+G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.218	-0.658	0.390
C2	0.000	1.521	-0.000
C3	1.218	-0.658	-0.390
C4	1.218	0.658	0.390
C5	-0.000	-1.521	-0.000
C6	-1.218	0.658	-0.390
H7	-1.191	-0.434	1.461
H8	-0.264	2.176	0.835
H9	2.143	-1.213	-0.216
H10	1.191	0.434	1.461
H11	0.264	-2.176	0.835
H12	-2.143	1.213	-0.216
H13	-2.143	-1.213	0.217
H14	0.264	2.176	-0.835
H15	1.191	-0.434	-1.461
H16	2.143	1.213	0.217
H17	-0.264	-2.176	-0.835
H18	-1.191	0.434	-1.461

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5275	2.5586	2.7697	1.5432	1.5306	1.0946	3.0237	3.4604	2.8539	2.1679	2.1740	1.0923	3.4254	3.0469	3.8512	2.1712	2.1495
C2	2.5275		2.5274	1.5432	3.0428	1.5432	2.7160	1.0934	3.4811	2.1764	3.7999	2.1758	3.4811	1.0934	2.7159	2.1758	3.7997	2.1764
C3	2.5586	2.5274		1.5306	1.5432	2.7698	3.0468	3.4254	1.0923	2.1495	2.1713	3.8513	3.4604	3.0235	1.0946	2.1740	2.1679	2.8541
C4	2.7697	1.5432	1.5306		2.5275	2.5586	2.8539	2.1679	2.1740	1.0946	3.0237	3.4604	3.8512	2.1712	2.1495	1.0923	3.4254	3.0469
C5	1.5432	3.0428	1.5432	2.5275		2.5274	2.1764	3.7999	2.1758	2.7160	1.0934	3.4811	2.1758	3.7997	2.1764	3.4811	1.0934	2.7159
C6	1.5306	1.5432	2.7698	2.5586	2.5274		2.1495	2.1713	3.8513	3.0468	3.4254	1.0923	2.1740	2.1679	2.8541	3.4604	3.0235	1.0946
H7	1.0946	2.7160	3.0468	2.8539	2.1764	2.1495		2.8396	3.8128	2.5352	2.3551	2.5363	1.7501	3.7685	3.7702	3.9215	3.0276	3.0481
H8	3.0237	1.0934	3.4254	2.1679	3.7999	2.1713	2.8396		4.2883	2.3551	4.3845	2.3583	3.9244	1.7515	3.7684	2.6653	4.6615	3.0276
H9	3.4604	3.4811	1.0923	2.1740	2.1758	3.8513	3.8128	4.2883		2.5363	2.3583	4.9253	4.3078	3.9242	1.7501	2.4651	2.6655	3.9217
H10	2.8539	2.1764	2.1495	1.0946	2.7160	3.0468	2.5352	2.3551	2.5363		2.8396	3.8128	3.9215	3.0276	3.0481	1.7501	3.7685	3.7702
H11	2.1679	3.7999	2.1713	3.0237	1.0934	3.4254	2.3551	4.3845	2.3583	2.8396		4.2883	2.6653	4.6615	3.0276	3.9244	1.7515	3.7684
H12	2.1740	2.1758	3.8513	3.4604	3.4811	1.0923	2.5363	2.3583	4.9253	3.8128	4.2883		2.4651	2.6655	3.9217	4.3078	3.9242	1.7501
H13	1.0923	3.4811	3.4604	3.8512	2.1758	2.1740	1.7501	3.9244	4.3078	3.9215	2.6653	2.4651		4.2882	3.8130	4.9253	2.3583	2.5363
H14	3.4254	1.0934	3.0235	2.1712	3.7997	2.1679	3.7685	1.7515	3.9242	3.0276	4.6615	2.6655	4.2882		2.8392	2.3583	4.3839	2.3550
H15	3.0469	2.7159	1.0946	2.1495	2.1764	2.8541	3.7702	3.7684	1.7501	3.0481	3.0276	3.9217	3.8130	2.8392		2.5363	2.3550	2.5356
H16	3.8512	2.1758	2.1740	1.0923	3.4811	3.4604	3.9215	2.6653	2.4651	1.7501	3.9244	4.3078	4.9253	2.3583	2.5363		4.2882	3.8130
H17	2.1712	3.7997	2.1679	3.4254	1.0934	3.0235	3.0276	4.6615	2.6655	3.7685	1.7515	3.9242	2.3583	4.3839	2.3550	4.2882		2.8392
H18	2.1495	2.1764	2.8541	3.0469	2.7159	1.0946	3.0481	3.0276	3.9217	3.7702	3.7684	1.7501	2.5363	2.3550	2.5356	3.8130	2.8392

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	55.997		C1	C5	H11	109.432
C1	C5	H17	109.694		C1	C6	C3	65.857
C1	C6	H12	110.859		C1	C6	H18	108.795
C2	C4	C3	110.625		C2	C4	H10	110.031
C2	C4	H16	110.118		C2	C5	H11	126.791
C2	C5	H17	126.771		C3	C4	H10	108.797
C3	C4	H16	110.860		C3	C6	H12	170.491
C3	C6	H18	83.146		C4	C2	C5	55.997
C4	C2	H8	109.432		C4	C2	H14	109.694
C4	C3	C6	65.857		C4	C3	H9	110.859
C4	C3	H15	108.795		C5	C1	C6	110.625
C5	C1	H7	110.031		C5	C1	H13	110.118
C5	C2	H8	126.791		C5	C2	H14	126.771
C6	C1	H7	108.797		C6	C1	H13	110.860
C6	C3	H9	170.491		C6	C3	H15	83.146
H7	C1	H13	106.311		H8	C2	H14	106.439
H9	C3	H15	106.311		H10	C4	H16	106.311
H11	C5	H17	106.439		H12	C6	H18	106.311

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability