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

Vibrational Frequencies calculated at MP3/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-235.012198
Energy at 298.15K	-235.025737
HF Energy	-234.169350
Nuclear repulsion energy	249.686192

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 MP3/6-31G*

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'	3169	2974	88.68
2	A'	3165	2971	21.05
3	A'	3158	2964	26.20
4	A'	3121	2929	22.50
5	A'	3108	2917	12.97
6	A'	3103	2912	6.25
7	A'	3090	2900	23.65
8	A'	3087	2898	21.40
9	A'	1566	1470	6.44
10	A'	1557	1462	1.22
11	A'	1555	1460	5.95
12	A'	1473	1383	10.16
13	A'	1472	1381	0.71
14	A'	1437	1349	0.75
15	A'	1423	1336	7.49
16	A'	1326	1245	2.08
17	A'	1290	1211	0.56
18	A'	1242	1166	0.11
19	A'	1179	1106	0.26
20	A'	1085	1019	0.15
21	A'	993	932	1.11
22	A'	986	925	0.68
23	A'	894	839	1.00
24	A'	831	780	0.99
25	A'	666	625	1.76
26	A'	448	420	0.06
27	A'	337	317	0.11
28	A'	119	112	0.01
29	A"	3170	2975	30.33
30	A"	3167	2973	24.69
31	A"	3156	2962	11.19
32	A"	3101	2911	56.01
33	A"	1557	1462	2.84
34	A"	1556	1460	0.48
35	A"	1538	1443	4.18
36	A"	1346	1263	0.51
37	A"	1317	1236	0.00
38	A"	1275	1196	0.07
39	A"	1178	1106	0.45
40	A"	1169	1097	0.20
41	A"	1025	962	3.03
42	A"	940	883	0.01
43	A"	935	878	0.06
44	A"	838	787	0.26
45	A"	381	357	0.01
46	A"	265	248	0.14
47	A"	253	237	0.00
48	A"	238	223	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37640.1 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 35329.0 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 MP3/6-31G*

A	B	C
0.25691	0.07742	0.07089

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.269	0.095	1.080
C2	0.269	0.095	-1.080
C3	-0.667	0.697	0.000
C4	0.866	-0.848	0.000
C5	-0.904	2.199	0.000
C6	0.269	-2.251	0.000
H7	1.001	0.830	1.437
H8	-0.202	-0.378	1.950
H9	1.001	0.830	-1.437
H10	-0.202	-0.378	-1.950
H11	-1.630	0.173	0.000
H12	1.959	-0.916	0.000
H13	0.051	2.738	0.000
H14	-0.827	-2.212	0.000
H15	-1.468	2.510	-0.887
H16	-1.468	2.510	0.887
H17	0.586	-2.810	-0.888
H18	0.586	-2.810	0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1606	1.5511	1.5532	2.6400	2.5826	1.0963	1.0961	2.7221	3.1028	2.1865	2.2463	2.8636	2.7731	3.5664	2.9809	3.5231	2.9285
C2	2.1606		1.5511	1.5532	2.6400	2.5826	2.7221	3.1028	1.0963	1.0961	2.1865	2.2463	2.8636	2.7731	2.9809	3.5664	2.9285	3.5231
C3	1.5511	1.5511		2.1765	1.5202	3.0932	2.2050	2.2747	2.2050	2.2747	1.0968	3.0822	2.1632	2.9138	2.1710	2.1710	3.8287	3.8287
C4	1.5532	1.5532	2.1765		3.5236	1.5242	2.2130	2.2723	2.2130	2.2723	2.6968	1.0959	3.6776	2.1735	4.1842	4.1842	2.1714	2.1714
C5	2.6400	2.6400	1.5202	3.5236		4.6018	2.7505	3.3066	2.7505	3.3066	2.1521	4.2308	1.0964	4.4116	1.0962	1.0962	5.3006	5.3006
C6	2.5826	2.5826	3.0932	1.5242	4.6018		3.4769	2.7448	3.4769	2.7448	3.0795	2.1539	4.9936	1.0966	5.1446	5.1446	1.0959	1.0959
H7	1.0963	2.7221	2.2050	2.2130	2.7505	3.4769		1.7795	2.8732	3.7911	3.0687	2.4556	2.5705	3.8282	3.7835	3.0361	4.3384	3.7041
H8	1.0961	3.1028	2.2747	2.2723	3.3066	2.7448	1.7795		3.7911	3.9000	2.4792	2.9603	3.6841	2.7493	4.2413	3.3270	3.8197	2.7687
H9	2.7221	1.0963	2.2050	2.2130	2.7505	3.4769	2.8732	3.7911		1.7795	3.0687	2.4556	2.5705	3.8282	3.0361	3.7835	3.7041	4.3384
H10	3.1028	1.0961	2.2747	2.2723	3.3066	2.7448	3.7911	3.9000	1.7795		2.4792	2.9603	3.6841	2.7493	3.3270	4.2413	2.7687	3.8197
H11	2.1865	2.1865	1.0968	2.6968	2.1521	3.0795	3.0687	2.4792	3.0687	2.4792		3.7513	3.0668	2.5169	2.5047	2.5047	3.8208	3.8208
H12	2.2463	2.2463	3.0822	1.0959	4.2308	2.1539	2.4556	2.9603	2.4556	2.9603	3.7513		4.1223	3.0729	4.9262	4.9262	2.5025	2.5025
H13	2.8636	2.8636	2.1632	3.6776	1.0964	4.9936	2.5705	3.6841	2.5705	3.6841	3.0668	4.1223		5.0272	1.7736	1.7736	5.6439	5.6439
H14	2.7731	2.7731	2.9138	2.1735	4.4116	1.0966	3.8282	2.7493	3.8282	2.7493	2.5169	3.0729	5.0272		4.8470	4.8470	1.7723	1.7723
H15	3.5664	2.9809	2.1710	4.1842	1.0962	5.1446	3.7835	4.2413	3.0361	3.3270	2.5047	4.9262	1.7736	4.8470		1.7741	5.7024	5.9722
H16	2.9809	3.5664	2.1710	4.1842	1.0962	5.1446	3.0361	3.3270	3.7835	4.2413	2.5047	4.9262	1.7736	4.8470	1.7741		5.9722	5.7024
H17	3.5231	2.9285	3.8287	2.1714	5.3006	1.0959	4.3384	3.8197	3.7041	2.7687	3.8208	2.5025	5.6439	1.7723	5.7024	5.9722		1.7755
H18	2.9285	3.5231	3.8287	2.1714	5.3006	1.0959	3.7041	2.7687	4.3384	3.8197	3.8208	2.5025	5.6439	1.7723	5.9722	5.7024	1.7755

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.287		C1	C3	C5	118.533
C1	C3	H11	110.147		C1	C4	C2	88.140
C1	C4	C6	114.112		C1	C4	H12	114.884
C2	C3	C5	118.533		C2	C3	H11	110.147
C2	C4	C6	114.112		C2	C4	H12	114.884
C3	C1	C4	89.035		C3	C1	H7	111.634
C3	C1	H8	117.438		C3	C2	C4	89.035
C3	C2	H9	111.634		C3	C2	H10	117.438
C3	C5	H13	110.484		C3	C5	H15	111.118
C3	C5	H16	111.118		C4	C1	H7	112.135
C4	C1	H8	117.075		C4	C2	H9	112.135
C4	C2	H10	117.075		C4	C6	H14	111.009
C4	C6	H17	110.879		C4	C6	H18	110.879
C5	C3	H11	109.585		C6	C4	H12	109.499
H7	C1	H8	108.521		H9	C2	H10	108.521
H13	C5	H15	107.976		H13	C5	H16	107.976
H14	C6	H17	107.872		H14	C6	H18	107.872
H15	C5	H16	108.041		H17	C6	H18	108.201

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability