All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)

Vibrational Frequencies calculated at MP2=FULL/6-31G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G**

	hartrees
Energy at 0K	-235.085075
Energy at 298.15K	-235.098657
HF Energy	-234.188414
Nuclear repulsion energy	251.056946

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 MP2=FULL/6-31G**

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'	3217	3006	54.52
2	A'	3213	3002	30.09
3	A'	3201	2991	34.08
4	A'	3151	2944	24.02
5	A'	3146	2940	18.36
6	A'	3131	2926	4.86
7	A'	3119	2914	23.44
8	A'	3115	2911	24.28
9	A'	1563	1461	8.47
10	A'	1558	1455	1.56
11	A'	1553	1451	1.36
12	A'	1464	1368	6.41
13	A'	1461	1365	0.37
14	A'	1425	1332	0.39
15	A'	1409	1316	9.73
16	A'	1318	1231	1.81
17	A'	1290	1205	0.68
18	A'	1237	1156	0.04
19	A'	1179	1102	0.42
20	A'	1084	1013	0.21
21	A'	992	927	0.99
22	A'	986	922	0.83
23	A'	891	833	0.77
24	A'	833	778	0.68
25	A'	659	616	2.04
26	A'	445	416	0.04
27	A'	336	314	0.13
28	A'	132	123	0.02
29	A"	3214	3003	27.17
30	A"	3212	3002	23.32
31	A"	3199	2989	11.73
32	A"	3129	2924	55.91
33	A"	1558	1456	2.93
34	A"	1557	1455	0.02
35	A"	1530	1430	1.71
36	A"	1336	1249	0.41
37	A"	1310	1224	0.00
38	A"	1268	1185	0.04
39	A"	1176	1099	0.26
40	A"	1166	1089	0.09
41	A"	1021	954	2.48
42	A"	940	879	0.01
43	A"	934	873	0.04
44	A"	834	779	0.33
45	A"	378	353	0.00
46	A"	265	248	0.12
47	A"	258	241	0.00
48	A"	243	227	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37815.8 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 35335.1 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 MP2=FULL/6-31G**

A	B	C
0.25603	0.07851	0.07223

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

Geometric Data calculated at MP2=FULL/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.115	1.071
C2	0.298	0.115	-1.071
C3	-0.674	0.657	0.000
C4	0.905	-0.820	0.000
C5	-1.011	2.132	0.000
C6	0.298	-2.213	0.000
H7	1.007	0.887	1.372
H8	-0.123	-0.345	1.966
H9	1.007	0.887	-1.372
H10	-0.123	-0.345	-1.966
H11	-1.591	0.066	0.000
H12	1.993	-0.895	0.000
H13	-0.099	2.729	0.000
H14	-0.791	-2.165	0.000
H15	-1.590	2.405	-0.882
H16	-1.590	2.405	0.882
H17	0.607	-2.772	-0.882
H18	0.607	-2.772	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1421	1.5444	1.5459	2.6327	2.5618	1.0908	1.0902	2.6585	3.1000	2.1720	2.2450	2.8527	2.7440	3.5532	2.9746	3.4992	2.9095
C2	2.1421		1.5444	1.5459	2.6327	2.5618	2.6585	3.1000	1.0908	1.0902	2.1720	2.2450	2.8527	2.7440	2.9746	3.5532	2.9095	3.4992
C3	1.5444	1.5444		2.1620	1.5135	3.0295	2.1814	2.2739	2.1814	2.2739	1.0911	3.0854	2.1501	2.8246	2.1620	2.1620	3.7653	3.7653
C4	1.5459	1.5459	2.1620		3.5197	1.5187	2.1929	2.2686	2.1929	2.2686	2.6487	1.0907	3.6882	2.1640	4.1722	4.1722	2.1625	2.1625
C5	2.6327	2.6327	1.5135	3.5197		4.5377	2.7390	3.2846	2.7390	3.2846	2.1461	4.2647	1.0898	4.3033	1.0897	1.0897	5.2393	5.2393
C6	2.5618	2.5618	3.0295	1.5187	4.5377		3.4632	2.7440	3.4632	2.7440	2.9599	2.1469	4.9572	1.0894	5.0663	5.0663	1.0895	1.0895
H7	1.0908	2.6585	2.1814	2.1929	2.7390	3.4632		1.7739	2.7438	3.7328	3.0503	2.4560	2.5484	3.7987	3.7584	3.0477	4.3166	3.7138
H8	1.0902	3.1000	2.2739	2.2686	3.2846	2.7440	1.7739		3.7328	3.9314	2.4877	2.9400	3.6484	2.7611	4.2217	3.3002	3.8126	2.7567
H9	2.6585	1.0908	2.1814	2.1929	2.7390	3.4632	2.7438	3.7328		1.7739	3.0503	2.4560	2.5484	3.7987	3.0477	3.7584	3.7138	4.3166
H10	3.1000	1.0902	2.2739	2.2686	3.2846	2.7440	3.7328	3.9314	1.7739		2.4877	2.9400	3.6484	2.7611	3.3002	4.2217	2.7567	3.8126
H11	2.1720	2.1720	1.0911	2.6487	2.1461	2.9599	3.0503	2.4877	3.0503	2.4877		3.7107	3.0523	2.3708	2.4997	2.4997	3.6969	3.6969
H12	2.2450	2.2450	3.0854	1.0907	4.2647	2.1469	2.4560	2.9400	2.4560	2.9400	3.7107		4.1841	3.0596	4.9506	4.9506	2.4945	2.4945
H13	2.8527	2.8527	2.1501	3.6882	1.0898	4.9572	2.5484	3.6484	2.5484	3.6484	3.0523	4.1841		4.9427	1.7626	1.7626	5.6157	5.6157
H14	2.7440	2.7440	2.8246	2.1640	4.3033	1.0894	3.7987	2.7611	3.7987	2.7611	2.3708	3.0596	4.9427		4.7230	4.7230	1.7606	1.7606
H15	3.5532	2.9746	2.1620	4.1722	1.0897	5.0663	3.7584	4.2217	3.0477	3.3002	2.4997	4.9506	1.7626	4.7230		1.7631	5.6245	5.8946
H16	2.9746	3.5532	2.1620	4.1722	1.0897	5.0663	3.0477	3.3002	3.7584	4.2217	2.4997	4.9506	1.7626	4.7230	1.7631		5.8946	5.6245
H17	3.4992	2.9095	3.7653	2.1625	5.2393	1.0895	4.3166	3.8126	3.7138	2.7567	3.6969	2.4945	5.6157	1.7606	5.6245	5.8946		1.7643
H18	2.9095	3.4992	3.7653	2.1625	5.2393	1.0895	3.7138	2.7567	4.3166	3.8126	3.6969	2.4945	5.6157	1.7606	5.8946	5.6245	1.7643

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	87.817		C1	C3	C5	118.845
C1	C3	H11	109.805		C1	C4	C2	87.711
C1	C4	C6	113.424		C1	C4	H12	115.665
C2	C3	C5	118.845		C2	C3	H11	109.805
C2	C4	C6	113.424		C2	C4	H12	115.665
C3	C1	C4	88.790		C3	C1	H7	110.562
C3	C1	H8	118.313		C3	C2	C4	88.790
C3	C2	H9	110.562		C3	C2	H10	118.313
C3	C5	H13	110.306		C3	C5	H15	111.262
C3	C5	H16	111.262		C4	C1	H7	111.374
C4	C1	H8	117.726		C4	C2	H9	111.374
C4	C2	H10	117.726		C4	C6	H14	111.067
C4	C6	H17	110.945		C4	C6	H18	110.945
C5	C3	H11	109.907		C6	C4	H12	109.629
H7	C1	H8	108.841		H9	C2	H10	108.841
H13	C5	H15	107.941		H13	C5	H16	107.941
H14	C6	H17	107.807		H14	C6	H18	107.807
H15	C5	H16	107.995		H17	C6	H18	108.132

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability