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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-235.093724
Energy at 298.15K	-235.107272
HF Energy	-234.190228
Nuclear repulsion energy	250.805558

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/6-31+G**

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'	3201	3007	65.95
2	A'	3197	3003	31.64
3	A'	3186	2992	36.94
4	A'	3139	2948	24.76
5	A'	3133	2943	19.36
6	A'	3117	2927	5.62
7	A'	3104	2916	30.34
8	A'	3101	2912	32.05
9	A'	1547	1453	10.35
10	A'	1541	1447	1.72
11	A'	1537	1444	3.69
12	A'	1452	1363	10.73
13	A'	1449	1360	0.94
14	A'	1413	1327	0.69
15	A'	1397	1312	9.20
16	A'	1306	1227	4.19
17	A'	1278	1201	0.62
18	A'	1229	1154	0.08
19	A'	1171	1100	0.38
20	A'	1077	1011	0.27
21	A'	985	926	0.78
22	A'	979	919	0.67
23	A'	885	831	0.56
24	A'	827	777	0.86
25	A'	656	616	1.89
26	A'	445	418	0.02
27	A'	335	315	0.13
28	A'	129	121	0.02
29	A"	3199	3005	30.08
30	A"	3197	3003	25.82
31	A"	3184	2990	13.66
32	A"	3115	2925	73.75
33	A"	1538	1444	4.33
34	A"	1537	1443	0.04
35	A"	1516	1424	4.75
36	A"	1319	1239	0.15
37	A"	1297	1218	0.01
38	A"	1256	1180	0.01
39	A"	1163	1092	0.09
40	A"	1155	1084	0.06
41	A"	1011	950	2.17
42	A"	933	877	0.06
43	A"	926	870	0.33
44	A"	830	780	0.13
45	A"	376	353	0.00
46	A"	265	249	0.06
47	A"	255	239	0.00
48	A"	240	225	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37562.2 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 35278.4 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/6-31+G**

A	B	C
0.25613	0.07834	0.07200

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.294	0.111	1.073
C2	0.294	0.111	-1.073
C3	-0.674	0.662	0.000
C4	0.901	-0.824	0.000
C5	-0.996	2.142	0.000
C6	0.294	-2.217	0.000
H7	1.003	0.882	1.382
H8	-0.133	-0.354	1.963
H9	1.003	0.882	-1.382
H10	-0.133	-0.354	-1.963
H11	-1.599	0.082	0.000
H12	1.990	-0.898	0.000
H13	-0.077	2.729	0.000
H14	-0.796	-2.170	0.000
H15	-1.573	2.420	-0.883
H16	-1.573	2.420	0.883
H17	0.604	-2.777	-0.883
H18	0.604	-2.777	0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1455	1.5461	1.5474	2.6340	2.5638	1.0918	1.0914	2.6687	3.1006	2.1760	2.2466	2.8527	2.7463	3.5553	2.9752	3.5020	2.9112
C2	2.1455		1.5461	1.5474	2.6340	2.5638	2.6687	3.1006	1.0918	1.0914	2.1760	2.2466	2.8527	2.7463	2.9752	3.5553	2.9112	3.5020
C3	1.5461	1.5461		2.1653	1.5146	3.0374	2.1838	2.2755	2.1838	2.2755	1.0919	3.0872	2.1513	2.8343	2.1631	2.1631	3.7734	3.7734
C4	1.5474	1.5474	2.1653		3.5208	1.5199	2.1980	2.2677	2.1980	2.2677	2.6593	1.0915	3.6847	2.1659	4.1744	4.1744	2.1640	2.1640
C5	2.6340	2.6340	1.5146	3.5208		4.5459	2.7371	3.2907	2.7371	3.2907	2.1462	4.2614	1.0909	4.3162	1.0907	1.0907	5.2473	5.2473
C6	2.5638	2.5638	3.0374	1.5199	4.5459		3.4668	2.7396	3.4668	2.7396	2.9781	2.1488	4.9597	1.0905	5.0763	5.0763	1.0905	1.0905
H7	1.0918	2.6687	2.1838	2.1980	2.7371	3.4668		1.7763	2.7640	3.7424	3.0527	2.4607	2.5464	3.8025	3.7588	3.0412	4.3220	3.7146
H8	1.0914	3.1006	2.2755	2.2677	3.2907	2.7396	1.7763		3.7424	3.9256	2.4886	2.9419	3.6551	2.7547	4.2272	3.3073	3.8093	2.7529
H9	2.6687	1.0918	2.1838	2.1980	2.7371	3.4668	2.7640	3.7424		1.7763	3.0527	2.4607	2.5464	3.8025	3.0412	3.7588	3.7146	4.3220
H10	3.1006	1.0914	2.2755	2.2677	3.2907	2.7396	3.7424	3.9256	1.7763		2.4886	2.9419	3.6551	2.7547	3.3073	4.2272	2.7529	3.8093
H11	2.1760	2.1760	1.0919	2.6593	2.1462	2.9781	3.0527	2.4886	3.0527	2.4886		3.7206	3.0533	2.3908	2.4993	2.4993	3.7156	3.7156
H12	2.2466	2.2466	3.0872	1.0915	4.2614	2.1488	2.4607	2.9419	2.4607	2.9419	3.7206		4.1744	3.0624	4.9484	4.9484	2.4965	2.4965
H13	2.8527	2.8527	2.1513	3.6847	1.0909	4.9597	2.5464	3.6551	2.5464	3.6551	3.0533	4.1744		4.9509	1.7647	1.7647	5.6174	5.6174
H14	2.7463	2.7463	2.8343	2.1659	4.3162	1.0905	3.8025	2.7547	3.8025	2.7547	2.3908	3.0624	4.9509		4.7382	4.7382	1.7626	1.7626
H15	3.5553	2.9752	2.1631	4.1744	1.0907	5.0763	3.7588	4.2272	3.0412	3.3073	2.4993	4.9484	1.7647	4.7382		1.7656	5.6346	5.9048
H16	2.9752	3.5553	2.1631	4.1744	1.0907	5.0763	3.0412	3.3073	3.7588	4.2272	2.4993	4.9484	1.7647	4.7382	1.7656		5.9048	5.6346
H17	3.5020	2.9112	3.7734	2.1640	5.2473	1.0905	4.3220	3.8093	3.7146	2.7529	3.7156	2.4965	5.6174	1.7626	5.6346	5.9048		1.7660
H18	2.9112	3.5020	3.7734	2.1640	5.2473	1.0905	3.7146	2.7529	4.3220	3.8093	3.7156	2.4965	5.6174	1.7626	5.9048	5.6346	1.7660

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	87.869		C1	C3	C5	118.760
C1	C3	H11	109.954		C1	C4	C2	87.777
C1	C4	C6	113.407		C1	C4	H12	115.636
C2	C3	C5	118.760		C2	C3	H11	109.954
C2	C4	C6	113.407		C2	C4	H12	115.636
C3	C1	C4	88.847		C3	C1	H7	110.577
C3	C1	H8	118.235		C3	C2	C4	88.847
C3	C2	H9	110.577		C3	C2	H10	118.235
C3	C5	H13	110.255		C3	C5	H15	111.216
C3	C5	H16	111.216		C4	C1	H7	111.615
C4	C1	H8	117.446		C4	C2	H9	111.615
C4	C2	H10	117.446		C4	C6	H14	111.065
C4	C6	H17	110.921		C4	C6	H18	110.921
C5	C3	H11	109.790		C6	C4	H12	109.656
H7	C1	H8	108.903		H9	C2	H10	108.903
H13	C5	H15	107.978		H13	C5	H16	107.978
H14	C6	H17	107.828		H14	C6	H18	107.828
H15	C5	H16	108.072		H17	C6	H18	108.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability