All results from a given calculation for C₆H₁₂ (Cyclohexane)

Vibrational Frequencies calculated at QCISD/cc-pVDZ

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

Geometric Data calculated at QCISD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/cc-pVDZ

	hartrees
Energy at 0K	-235.149339
Energy at 298.15K	-235.163696
Nuclear repulsion energy	254.725200

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 QCISD/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	3116	2989	105.02
2	A	3104	2978	0.00
3	A	3088	2962	9.98
4	A	3061	2937	0.00
5	A	3053	2929	61.32
6	A	3047	2923	0.00
7	A	1517	1456	0.00
8	A	1501	1440	7.96
9	A	1480	1420	0.00
10	A	1401	1344	0.00
11	A	1374	1318	0.00
12	A	1336	1282	0.37
13	A	1298	1245	0.00
14	A	1276	1224	0.00
15	A	1261	1210	0.20
16	A	1076	1032	0.31
17	A	1053	1011	0.00
18	A	945	907	0.00
19	A	907	870	0.00
20	A	827	794	0.00
21	A	785	753	1.51
22	A	467	448	0.00
23	A	427	410	0.19
24	A	284	273	0.00
25	A	127	122	0.06
26	B	3109	2983	69.56
27	B	3101	2975	54.73
28	B	3090	2964	35.06
29	B	3059	2935	66.95
30	B	3044	2921	27.76
31	B	3044	2920	14.52
32	B	1497	1436	2.69
33	B	1493	1432	1.90
34	B	1480	1420	0.22
35	B	1388	1331	0.08
36	B	1385	1329	2.31
37	B	1385	1328	2.77
38	B	1310	1256	1.45
39	B	1184	1136	1.57
40	B	1153	1106	0.05
41	B	1141	1095	0.03
42	B	1109	1064	0.10
43	B	1026	984	0.82
44	B	894	858	1.07
45	B	887	851	0.65
46	B	763	732	0.47
47	B	550	528	0.26
48	B	242	232	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37572.2 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 36046.8 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 QCISD/cc-pVDZ

A	B	C
0.14559	0.13771	0.08446

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

Geometric Data calculated at QCISD/cc-pVDZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.222	-0.660	0.394
C2	0.000	1.528	-0.000
C3	1.222	-0.660	-0.393
C4	1.222	0.660	0.394
C5	-0.000	-1.528	-0.000
C6	-1.222	0.660	-0.393
H7	-1.189	-0.428	1.477
H8	-0.267	2.192	0.845
H9	2.159	-1.222	-0.224
H10	1.189	0.428	1.477
H11	0.267	-2.192	0.845
H12	-2.159	1.222	-0.224
H13	-2.159	-1.222	0.225
H14	0.268	2.191	-0.845
H15	1.189	-0.428	-1.477
H16	2.159	1.222	0.225
H17	-0.268	-2.191	-0.845
H18	-1.189	0.428	-1.477

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.5375	2.5679	2.7782	1.5499	1.5373	1.1082	3.0411	3.4831	2.8585	2.1833	2.1916	1.1056	3.4474	3.0605	3.8738	2.1885	2.1640
C2	2.5375		2.5375	1.5499	3.0568	1.5499	2.7244	1.1069	3.5040	2.1920	3.8241	2.1925	3.5040	1.1069	2.7243	2.1925	3.8237	2.1921
C3	2.5679	2.5375		1.5373	1.5499	2.7784	3.0602	3.4475	1.1056	2.1640	2.1886	3.8739	3.4832	3.0407	1.1082	2.1916	2.1833	2.8589
C4	2.7782	1.5499	1.5373		2.5375	2.5679	2.8585	2.1833	2.1916	1.1082	3.0411	3.4831	3.8738	2.1885	2.1640	1.1056	3.4474	3.0605
C5	1.5499	3.0568	1.5499	2.5375		2.5375	2.1920	3.8241	2.1925	2.7244	1.1069	3.5040	2.1925	3.8237	2.1921	3.5040	1.1069	2.7243
C6	1.5373	1.5499	2.7784	2.5679	2.5375		2.1640	2.1886	3.8739	3.0602	3.4475	1.1056	2.1916	2.1833	2.8589	3.4832	3.0407	1.1082
H7	1.1082	2.7244	3.0602	2.8585	2.1920	2.1640		2.8480	3.8386	2.5273	2.3727	2.5609	1.7718	3.7912	3.7918	3.9371	3.0577	3.0748
H8	3.0411	1.1069	3.4475	2.1833	3.8241	2.1886	2.8480		4.3225	2.3727	4.4156	2.3798	3.9518	1.7729	3.7912	2.6857	4.6973	3.0576
H9	3.4831	3.5040	1.1056	2.1916	2.1925	3.8739	3.8386	4.3225		2.5609	2.3798	4.9623	4.3420	3.9514	1.7718	2.4849	2.6860	3.9375
H10	2.8585	2.1920	2.1640	1.1082	2.7244	3.0602	2.5273	2.3727	2.5609		2.8480	3.8386	3.9371	3.0577	3.0748	1.7718	3.7912	3.7918
H11	2.1833	3.8241	2.1886	3.0411	1.1069	3.4475	2.3727	4.4156	2.3798	2.8480		4.3225	2.6857	4.6973	3.0576	3.9518	1.7729	3.7912
H12	2.1916	2.1925	3.8739	3.4831	3.5040	1.1056	2.5609	2.3798	4.9623	3.8386	4.3225		2.4849	2.6860	3.9375	4.3420	3.9514	1.7718
H13	1.1056	3.5040	3.4832	3.8738	2.1925	2.1916	1.7718	3.9518	4.3420	3.9371	2.6857	2.4849		4.3225	3.8391	4.9623	2.3798	2.5609
H14	3.4474	1.1069	3.0407	2.1885	3.8237	2.1833	3.7912	1.7729	3.9514	3.0577	4.6973	2.6860	4.3225		2.8474	2.3798	4.4146	2.3725
H15	3.0605	2.7243	1.1082	2.1640	2.1921	2.8589	3.7918	3.7912	1.7718	3.0748	3.0576	3.9375	3.8391	2.8474		2.5609	2.3725	2.5280
H16	3.8738	2.1925	2.1916	1.1056	3.5040	3.4832	3.9371	2.6857	2.4849	1.7718	3.9518	4.3420	4.9623	2.3798	2.5609		4.3225	3.8391
H17	2.1885	3.8237	2.1833	3.4474	1.1069	3.0407	3.0577	4.6973	2.6860	3.7912	1.7729	3.9514	2.3798	4.4146	2.3725	4.3225		2.8474
H18	2.1640	2.1921	2.8589	3.0605	2.7243	1.1082	3.0748	3.0576	3.9375	3.7918	3.7912	1.7718	2.5609	2.3725	2.5280	3.8391	2.8474

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C5	C2	55.938		C1	C5	H11	109.396
C1	C5	H17	109.800		C1	C6	C3	65.899
C1	C6	H12	110.991		C1	C6	H18	108.682
C2	C4	C3	110.558		C2	C4	H10	109.998
C2	C4	H16	110.187		C2	C5	H11	126.805
C2	C5	H17	126.772		C3	C4	H10	108.684
C3	C4	H16	110.991		C3	C6	H12	170.844
C3	C6	H18	82.777		C4	C2	C5	55.938
C4	C2	H8	109.396		C4	C2	H14	109.800
C4	C3	C6	65.899		C4	C3	H9	110.991
C4	C3	H15	108.682		C5	C1	C6	110.558
C5	C1	H7	109.998		C5	C1	H13	110.187
C5	C2	H8	126.805		C5	C2	H14	126.772
C6	C1	H7	108.684		C6	C1	H13	110.991
C6	C3	H9	170.844		C6	C3	H15	82.777
H7	C1	H13	106.323		H8	C2	H14	106.423
H9	C3	H15	106.323		H10	C4	H16	106.323
H11	C5	H17	106.423		H12	C6	H18	106.323

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability