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	-233.430116
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	2973	94.46
2	A	3173	2956	0.00
3	A	3157	2941	2.97
4	A	3142	2928	0.00
5	A	3132	2918	33.43
6	A	3126	2912	0.00
7	A	1634	1523	0.00
8	A	1628	1517	14.92
9	A	1605	1495	0.00
10	A	1457	1358	0.00
11	A	1448	1349	0.17
12	A	1427	1329	0.48
13	A	1385	1290	0.00
14	A	1346	1254	0.00
15	A	1337	1246	0.83
16	A	1090	1015	0.27
17	A	1062	990	0.00
18	A	996	928	0.00
19	A	956	891	0.06
20	A	821	765	2.63
21	A	818	762	0.00
22	A	483	450	0.00
23	A	450	419	0.47
24	A	296	275	0.00
25	A	124	116	0.01
26	B	3180	2963	42.18
27	B	3171	2954	39.94
28	B	3157	2941	41.92
29	B	3137	2923	57.85
30	B	3124	2910	25.68
31	B	3123	2909	10.29
32	B	1616	1505	3.91
33	B	1611	1501	3.73
34	B	1606	1496	1.11
35	B	1473	1372	0.00
36	B	1468	1367	0.17
37	B	1455	1355	0.47
38	B	1396	1300	2.15
39	B	1245	1160	1.40
40	B	1231	1146	1.00
41	B	1199	1117	0.24
42	B	1113	1037	0.00
43	B	1081	1007	2.52
44	B	886	825	2.43
45	B	875	815	1.32
46	B	804	749	2.45
47	B	585	545	0.72
48	B	241	225	0.05

Unscaled Zero Point Vibrational Energy (zpe) 39028.2 cm^-1
Scaled (by 0.9316) Zero Point Vibrational Energy (zpe) 36358.7 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