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	-235.246844
Energy at 298.15K	-235.260385
HF Energy	-234.225613
Nuclear repulsion energy	250.478025

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'	3161	2998	81.78
2	A'	3156	2994	27.39
3	A'	3150	2988	20.08
4	A'	3108	2948	21.03
5	A'	3103	2944	16.01
6	A'	3083	2925	4.67
7	A'	3067	2909	24.73
8	A'	3064	2906	27.71
9	A'	1522	1444	10.36
10	A'	1515	1437	2.65
11	A'	1511	1434	2.42
12	A'	1426	1353	10.72
13	A'	1424	1351	1.87
14	A'	1396	1325	0.47
15	A'	1379	1308	7.71
16	A'	1287	1221	4.04
17	A'	1268	1203	0.75
18	A'	1216	1153	0.07
19	A'	1166	1106	0.34
20	A'	1068	1013	0.19
21	A'	978	928	0.63
22	A'	972	922	0.96
23	A'	880	835	0.62
24	A'	824	781	0.87
25	A'	652	618	1.90
26	A'	442	419	0.03
27	A'	335	317	0.11
28	A'	135	128	0.02
29	A"	3156	2994	29.79
30	A"	3154	2992	23.60
31	A"	3149	2987	11.95
32	A"	3081	2923	62.45
33	A"	1514	1436	4.09
34	A"	1512	1434	0.74
35	A"	1488	1412	4.49
36	A"	1303	1236	0.11
37	A"	1279	1213	0.00
38	A"	1237	1174	0.02
39	A"	1151	1092	0.17
40	A"	1143	1085	0.07
41	A"	1005	953	2.59
42	A"	928	880	0.02
43	A"	920	873	0.11
44	A"	822	780	0.20
45	A"	374	355	0.00
46	A"	263	250	0.08
47	A"	253	240	0.00
48	A"	236	224	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37127.3 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 35218.9 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
0.25358	0.07837	0.07218

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	0.303	0.118	1.074
C2	0.303	0.118	-1.074
C3	-0.679	0.650	0.000
C4	0.916	-0.817	0.000
C5	-1.028	2.126	0.000
C6	0.303	-2.210	0.000
H7	1.008	0.904	1.368
H8	-0.115	-0.347	1.972
H9	1.008	0.904	-1.368
H10	-0.115	-0.347	-1.972
H11	-1.592	0.046	0.000
H12	2.008	-0.890	0.000
H13	-0.115	2.731	0.000
H14	-0.791	-2.158	0.000
H15	-1.613	2.394	-0.886
H16	-1.613	2.394	0.886
H17	0.612	-2.772	-0.887
H18	0.612	-2.772	0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1474	1.5491	1.5502	2.6374	2.5638	1.0956	1.0949	2.6598	3.1097	2.1790	2.2533	2.8552	2.7437	3.5625	2.9806	3.5063	2.9128
C2	2.1474		1.5491	1.5502	2.6374	2.5638	2.6598	3.1097	1.0956	1.0949	2.1790	2.2533	2.8552	2.7437	2.9806	3.5625	2.9128	3.5063
C3	1.5491	1.5491		2.1671	1.5163	3.0241	2.1862	2.2813	2.1862	2.2813	1.0951	3.0971	2.1550	2.8102	2.1676	2.1676	3.7640	3.7640
C4	1.5502	1.5502	2.1671		3.5271	1.5220	2.1998	2.2745	2.1998	2.2745	2.6520	1.0947	3.6943	2.1703	4.1822	4.1822	2.1683	2.1683
C5	2.6374	2.6374	1.5163	3.5271		4.5356	2.7407	3.2927	2.7407	3.2927	2.1550	4.2797	1.0951	4.2900	1.0951	1.0951	5.2411	5.2411
C6	2.5638	2.5638	3.0241	1.5220	4.5356		3.4730	2.7449	3.4730	2.7449	2.9459	2.1565	4.9581	1.0949	5.0648	5.0648	1.0949	1.0949
H7	1.0956	2.6598	2.1862	2.1998	2.7407	3.4730		1.7862	2.7355	3.7392	3.0602	2.4673	2.5437	3.8047	3.7644	3.0530	4.3302	3.7279
H8	1.0949	3.1097	2.2813	2.2745	3.2927	2.7449	1.7862		3.7392	3.9449	2.4954	2.9482	3.6556	2.7613	4.2347	3.3074	3.8191	2.7543
H9	2.6598	1.0956	2.1862	2.1998	2.7407	3.4730	2.7355	3.7392		1.7862	3.0602	2.4673	2.5437	3.8047	3.0530	3.7644	3.7279	4.3302
H10	3.1097	1.0949	2.2813	2.2745	3.2927	2.7449	3.7392	3.9449	1.7862		2.4954	2.9482	3.6556	2.7613	3.3074	4.2347	2.7543	3.8191
H11	2.1790	2.1790	1.0951	2.6520	2.1550	2.9459	3.0602	2.4954	3.0602	2.4954		3.7196	3.0639	2.3445	2.5101	2.5101	3.6860	3.6860
H12	2.2533	2.2533	3.0971	1.0947	4.2797	2.1565	2.4673	2.9482	2.4673	2.9482	3.7196		4.1972	3.0726	4.9680	4.9680	2.5055	2.5055
H13	2.8552	2.8552	2.1550	3.6943	1.0951	4.9581	2.5437	3.6556	2.5437	3.6556	3.0639	4.1972		4.9345	1.7723	1.7723	5.6210	5.6210
H14	2.7437	2.7437	2.8102	2.1703	4.2900	1.0949	3.8047	2.7613	3.8047	2.7613	2.3445	3.0726	4.9345		4.7095	4.7095	1.7702	1.7702
H15	3.5625	2.9806	2.1676	4.1822	1.0951	5.0648	3.7644	4.2347	3.0530	3.3074	2.5101	4.9680	1.7723	4.7095		1.7730	5.6250	5.8980
H16	2.9806	3.5625	2.1676	4.1822	1.0951	5.0648	3.0530	3.3074	3.7644	4.2347	2.5101	4.9680	1.7723	4.7095	1.7730		5.8980	5.6250
H17	3.5063	2.9128	3.7640	2.1683	5.2411	1.0949	4.3302	3.8191	3.7279	2.7543	3.6860	2.5055	5.6210	1.7702	5.6250	5.8980		1.7742
H18	2.9128	3.5063	3.7640	2.1683	5.2411	1.0949	3.7279	2.7543	4.3302	3.8191	3.6860	2.5055	5.6210	1.7702	5.8980	5.6250	1.7742

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	87.755		C1	C3	C5	118.717
C1	C3	H11	109.794		C1	C4	C2	87.677
C1	C4	C6	113.129		C1	C4	H12	115.773
C2	C3	C5	118.717		C2	C3	H11	109.794
C2	C4	C6	113.129		C2	C4	H12	115.773
C3	C1	C4	88.727		C3	C1	H7	110.335
C3	C1	H8	118.253		C3	C2	C4	88.727
C3	C2	H9	110.335		C3	C2	H10	118.253
C3	C5	H13	110.179		C3	C5	H15	111.187
C3	C5	H16	111.187		C4	C1	H7	111.335
C4	C1	H8	117.577		C4	C2	H9	111.335
C4	C2	H10	117.577		C4	C6	H14	111.010
C4	C6	H17	110.855		C4	C6	H18	110.855
C5	C3	H11	110.176		C6	C4	H12	109.932
H7	C1	H8	109.259		H9	C2	H10	109.259
H13	C5	H15	108.033		H13	C5	H16	108.033
H14	C6	H17	107.880		H14	C6	H18	107.880
H15	C5	H16	108.101		H17	C6	H18	108.235

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability