All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at CID/3-21G*

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

Geometric Data calculated at CID/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-233.415581
Energy at 298.15K	-233.430098
Nuclear repulsion energy	255.014186

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 CID/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	3191	2969	94.46
2	A	3173	2952	0.00
3	A	3157	2937	2.97
4	A	3142	2924	0.00
5	A	3132	2914	33.43
6	A	3126	2909	0.00
7	A	1634	1521	0.00
8	A	1628	1515	14.92
9	A	1605	1493	0.00
10	A	1457	1356	0.00
11	A	1448	1347	0.17
12	A	1427	1327	0.48
13	A	1385	1289	0.00
14	A	1346	1252	0.00
15	A	1337	1244	0.83
16	A	1090	1014	0.27
17	A	1062	989	0.00
18	A	996	927	0.00
19	A	956	890	0.06
20	A	821	764	2.63
21	A	818	762	0.00
22	A	483	449	0.00
23	A	450	418	0.47
24	A	296	275	0.00
25	A	124	115	0.01
26	B	3180	2959	42.18
27	B	3171	2951	39.94
28	B	3157	2938	41.92
29	B	3137	2919	57.85
30	B	3124	2907	25.68
31	B	3123	2906	10.29
32	B	1616	1504	3.91
33	B	1611	1499	3.73
34	B	1606	1495	1.11
35	B	1473	1370	0.00
36	B	1468	1366	0.17
37	B	1455	1354	0.47
38	B	1396	1299	2.15
39	B	1245	1159	1.40
40	B	1231	1145	1.00
41	B	1199	1115	0.24
42	B	1113	1035	0.00
43	B	1081	1006	2.52
44	B	886	824	2.43
45	B	875	814	1.32
46	B	804	748	2.45
47	B	585	544	0.72
48	B	241	224	0.05

Unscaled Zero Point Vibrational Energy (zpe) 39028.2 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 36315.8 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 CID/3-21G*

A	B	C
0.14559	0.13743	0.08456

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

Geometric Data calculated at CID/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.223	-0.658	0.403
C2	0.000	1.534	-0.000
C3	1.223	-0.658	-0.403
C4	1.223	0.658	0.403
C5	-0.000	-1.534	-0.000
C6	-1.223	0.658	-0.403
H7	-1.173	-0.418	1.469
H8	-0.274	2.181	0.836
H9	2.149	-1.213	-0.237
H10	1.173	0.418	1.469
H11	0.274	-2.181	0.836
H12	-2.149	1.213	-0.237
H13	-2.149	-1.213	0.238
H14	0.275	2.180	-0.838
H15	1.174	-0.418	-1.468
H16	2.149	1.213	0.238
H17	-0.275	-2.180	-0.838
H18	-1.174	0.418	-1.468

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5428	2.5752	2.7772	1.5574	1.5439	1.0931	3.0250	3.4764	2.8340	2.1790	2.1841	1.0921	3.4408	3.0503	3.8595	2.1807	2.1596
C2	2.5428		2.5427	1.5574	3.0689	1.5574	2.7101	1.0925	3.4960	2.1863	3.8186	2.1857	3.4961	1.0925	2.7100	2.1856	3.8178	2.1864
C3	2.5752	2.5427		1.5439	1.5574	2.7776	3.0498	3.4411	1.0921	2.1597	2.1809	3.8598	3.4766	3.0241	1.0931	2.1841	2.1790	2.8349
C4	2.7772	1.5574	1.5439		2.5428	2.5752	2.8340	2.1790	2.1841	1.0931	3.0250	3.4764	3.8595	2.1807	2.1596	1.0921	3.4408	3.0503
C5	1.5574	3.0689	1.5574	2.5428		2.5427	2.1863	3.8186	2.1857	2.7101	1.0925	3.4960	2.1856	3.8178	2.1864	3.4961	1.0925	2.7100
C6	1.5439	1.5574	2.7776	2.5752	2.5427		2.1597	2.1809	3.8598	3.0498	3.4411	1.0921	2.1841	2.1790	2.8349	3.4766	3.0241	1.0931
H7	1.0931	2.7101	3.0498	2.8340	2.1863	2.1597		2.8219	3.8180	2.4902	2.3673	2.5539	1.7603	3.7635	3.7594	3.8997	3.0384	3.0536
H8	3.0250	1.0925	3.4411	2.1790	3.8186	2.1809	2.8219		4.3065	2.3673	4.3970	2.3674	3.9235	1.7615	3.7635	2.6770	4.6718	3.0383
H9	3.4764	3.4960	1.0921	2.1841	2.1857	3.8598	3.8180	4.3065		2.5539	2.3674	4.9352	4.3238	3.9228	1.7603	2.4722	2.6775	3.9006
H10	2.8340	2.1863	2.1597	1.0931	2.7101	3.0498	2.4902	2.3673	2.5539		2.8219	3.8180	3.8997	3.0384	3.0536	1.7603	3.7635	3.7594
H11	2.1790	3.8186	2.1809	3.0250	1.0925	3.4411	2.3673	4.3970	2.3674	2.8219		4.3065	2.6770	4.6718	3.0383	3.9235	1.7615	3.7635
H12	2.1841	2.1857	3.8598	3.4764	3.4960	1.0921	2.5539	2.3674	4.9352	3.8180	4.3065		2.4722	2.6775	3.9006	4.3238	3.9228	1.7603
H13	1.0921	3.4961	3.4766	3.8595	2.1856	2.1841	1.7603	3.9235	4.3238	3.8997	2.6770	2.4722		4.3063	3.8189	4.9350	2.3675	2.5539
H14	3.4408	1.0925	3.0241	2.1807	3.8178	2.1790	3.7635	1.7615	3.9228	3.0384	4.6718	2.6775	4.3063		2.8207	2.3675	4.3951	2.3669
H15	3.0503	2.7100	1.0931	2.1596	2.1864	2.8349	3.7594	3.7635	1.7603	3.0536	3.0383	3.9006	3.8189	2.8207		2.5539	2.3669	2.4918
H16	3.8595	2.1856	2.1841	1.0921	3.4961	3.4766	3.8997	2.6770	2.4722	1.7603	3.9235	4.3238	4.9350	2.3675	2.5539		4.3063	3.8189
H17	2.1807	3.8178	2.1790	3.4408	1.0925	3.0241	3.0384	4.6718	2.6775	3.7635	1.7615	3.9228	2.3675	4.3951	2.3669	4.3063		2.8207
H18	2.1596	2.1864	2.8349	3.0503	2.7100	1.0931	3.0536	3.0383	3.9006	3.7594	3.7635	1.7603	2.5539	2.3669	2.4918	3.8189	2.8207

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	55.767		C1	C5	H11	109.374
C1	C5	H17	109.511		C1	C6	C3	66.155
C1	C6	H12	110.731		C1	C6	H18	108.753
C2	C4	C3	110.145		C2	C4	H10	109.913
C2	C4	H16	109.917		C2	C5	H11	126.309
C2	C5	H17	126.243		C3	C4	H10	108.757
C3	C4	H16	110.729		C3	C6	H12	170.880
C3	C6	H18	81.729		C4	C2	C5	55.767
C4	C2	H8	109.374		C4	C2	H14	109.511
C4	C3	C6	66.155		C4	C3	H9	110.731
C4	C3	H15	108.753		C5	C1	C6	110.145
C5	C1	H7	109.913		C5	C1	H13	109.917
C5	C2	H8	126.309		C5	C2	H14	126.243
C6	C1	H7	108.757		C6	C1	H13	110.729
C6	C3	H9	170.880		C6	C3	H15	81.729
H7	C1	H13	107.327		H8	C2	H14	107.449
H9	C3	H15	107.328		H10	C4	H16	107.327
H11	C5	H17	107.449		H12	C6	H18	107.328

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability