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

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-235.155815
Energy at 298.15K	-235.169353
HF Energy	-234.208750
Nuclear repulsion energy	250.391700

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/6-311G*

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'	3159	2992	75.60
2	A'	3154	2987	31.18
3	A'	3146	2979	27.32
4	A'	3103	2939	17.11
5	A'	3098	2934	21.00
6	A'	3080	2917	4.65
7	A'	3067	2904	24.99
8	A'	3063	2901	27.54
9	A'	1543	1462	12.90
10	A'	1535	1454	1.47
11	A'	1532	1451	5.78
12	A'	1446	1370	16.09
13	A'	1442	1366	2.67
14	A'	1413	1338	0.67
15	A'	1393	1319	6.39
16	A'	1293	1225	7.12
17	A'	1276	1208	0.63
18	A'	1223	1158	0.16
19	A'	1171	1109	0.22
20	A'	1072	1016	0.09
21	A'	984	932	1.11
22	A'	973	922	1.06
23	A'	884	838	0.96
24	A'	826	782	1.36
25	A'	654	619	2.14
26	A'	446	422	0.06
27	A'	336	318	0.15
28	A'	132	125	0.02
29	A"	3154	2987	29.32
30	A"	3152	2985	24.46
31	A"	3144	2978	11.26
32	A"	3078	2915	67.08
33	A"	1533	1452	5.16
34	A"	1532	1451	1.30
35	A"	1510	1430	7.88
36	A"	1310	1241	0.05
37	A"	1286	1218	0.01
38	A"	1240	1175	0.02
39	A"	1158	1097	0.42
40	A"	1151	1090	0.13
41	A"	1009	956	3.89
42	A"	931	882	0.01
43	A"	923	874	0.07
44	A"	824	780	0.35
45	A"	377	357	0.01
46	A"	264	250	0.15
47	A"	253	239	0.01
48	A"	237	225	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37253.8 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 35283.1 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/6-311G*

A	B	C
0.25480	0.07816	0.07188

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.297	0.113	1.074
C2	0.297	0.113	-1.074
C3	-0.675	0.661	0.000
C4	0.906	-0.824	0.000
C5	-1.007	2.139	0.000
C6	0.297	-2.217	0.000
H7	1.008	0.888	1.382
H8	-0.131	-0.351	1.969
H9	1.008	0.888	-1.382
H10	-0.131	-0.351	-1.969
H11	-1.597	0.069	0.000
H12	1.999	-0.894	0.000
H13	-0.089	2.735	0.000
H14	-0.796	-2.171	0.000
H15	-1.588	2.416	-0.885
H16	-1.588	2.416	0.885
H17	0.607	-2.780	-0.885
H18	0.607	-2.780	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1480	1.5484	1.5501	2.6375	2.5660	1.0953	1.0950	2.6715	3.1073	2.1779	2.2509	2.8595	2.7507	3.5626	2.9818	3.5083	2.9165
C2	2.1480		1.5484	1.5501	2.6375	2.5660	2.6715	3.1073	1.0953	1.0950	2.1779	2.2509	2.8595	2.7507	2.9818	3.5626	2.9165	3.5083
C3	1.5484	1.5484		2.1687	1.5153	3.0374	2.1894	2.2793	2.1894	2.2793	1.0954	3.0934	2.1560	2.8342	2.1676	2.1676	3.7773	3.7773
C4	1.5501	1.5501	2.1687		3.5266	1.5207	2.2021	2.2745	2.2021	2.2745	2.6579	1.0953	3.6955	2.1709	4.1833	4.1833	2.1682	2.1682
C5	2.6375	2.6375	1.5153	3.5266		4.5471	2.7447	3.2931	2.7447	3.2931	2.1524	4.2704	1.0943	4.3153	1.0944	1.0944	5.2526	5.2526
C6	2.5660	2.5660	3.0374	1.5207	4.5471		3.4719	2.7457	3.4719	2.7457	2.9691	2.1557	4.9674	1.0939	5.0796	5.0796	1.0941	1.0941
H7	1.0953	2.6715	2.1894	2.2021	2.7447	3.4719		1.7818	2.7642	3.7494	3.0603	2.4635	2.5547	3.8104	3.7699	3.0529	4.3306	3.7230
H8	1.0950	3.1073	2.2793	2.2745	3.2931	2.7457	1.7818		3.7494	3.9370	2.4905	2.9506	3.6612	2.7620	4.2337	3.3101	3.8194	2.7602
H9	2.6715	1.0953	2.1894	2.2021	2.7447	3.4719	2.7642	3.7494		1.7818	3.0603	2.4635	2.5547	3.8104	3.0529	3.7699	3.7230	4.3306
H10	3.1073	1.0950	2.2793	2.2745	3.2931	2.7457	3.7494	3.9370	1.7818		2.4905	2.9506	3.6612	2.7620	3.3101	4.2337	2.7602	3.8194
H11	2.1779	2.1779	1.0954	2.6579	2.1524	2.9691	3.0603	2.4905	3.0603	2.4905		3.7233	3.0631	2.3794	2.5082	2.5082	3.7102	3.7102
H12	2.2509	2.2509	3.0934	1.0953	4.2704	2.1557	2.4635	2.9506	2.4635	2.9506	3.7233		4.1874	3.0729	4.9608	4.9608	2.5054	2.5054
H13	2.8595	2.8595	2.1560	3.6955	1.0943	4.9674	2.5547	3.6612	2.5547	3.6612	3.0631	4.1874		4.9571	1.7696	1.7696	5.6295	5.6295
H14	2.7507	2.7507	2.8342	2.1709	4.3153	1.0939	3.8104	2.7620	3.8104	2.7620	2.3794	3.0729	4.9571		4.7385	4.7385	1.7677	1.7677
H15	3.5626	2.9818	2.1676	4.1833	1.0944	5.0796	3.7699	4.2337	3.0529	3.3101	2.5082	4.9608	1.7696	4.7385		1.7697	5.6413	5.9124
H16	2.9818	3.5626	2.1676	4.1833	1.0944	5.0796	3.0529	3.3101	3.7699	4.2337	2.5082	4.9608	1.7696	4.7385	1.7697		5.9124	5.6413
H17	3.5083	2.9165	3.7773	2.1682	5.2526	1.0941	4.3306	3.8194	3.7230	2.7602	3.7102	2.5054	5.6295	1.7677	5.6413	5.9124		1.7702
H18	2.9165	3.5083	3.7773	2.1682	5.2526	1.0941	3.7230	2.7602	4.3306	3.8194	3.7102	2.5054	5.6295	1.7677	5.9124	5.6413	1.7702

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	87.831		C1	C3	C5	118.826
C1	C3	H11	109.738		C1	C4	C2	87.715
C1	C4	C6	113.356		C1	C4	H12	115.546
C2	C3	C5	118.826		C2	C3	H11	109.738
C2	C4	C6	113.356		C2	C4	H12	115.546
C3	C1	C4	88.842		C3	C1	H7	110.651
C3	C1	H8	118.129		C3	C2	C4	88.842
C3	C2	H9	110.651		C3	C2	H10	118.129
C3	C5	H13	110.375		C3	C5	H15	111.300
C3	C5	H16	111.300		C4	C1	H7	111.543
C4	C1	H8	117.577		C4	C2	H9	111.543
C4	C2	H10	117.577		C4	C6	H14	111.204
C4	C6	H17	110.976		C4	C6	H18	110.976
C5	C3	H11	110.028		C6	C4	H12	109.916
H7	C1	H8	108.883		H9	C2	H10	108.883
H13	C5	H15	107.907		H13	C5	H16	107.907
H14	C6	H17	107.775		H14	C6	H18	107.775
H15	C5	H16	107.911		H17	C6	H18	107.986

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability