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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-235.062020
Energy at 298.15K	-235.075552
HF Energy	-234.190172
Nuclear repulsion energy	250.500887

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 MP2/6-31+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'	3198	3008	69.68
2	A'	3194	3004	30.27
3	A'	3183	2994	36.50
4	A'	3136	2950	25.26
5	A'	3130	2944	18.73
6	A'	3114	2929	5.75
7	A'	3102	2918	30.56
8	A'	3098	2914	32.19
9	A'	1545	1453	10.23
10	A'	1539	1447	1.61
11	A'	1535	1444	3.60
12	A'	1449	1363	10.46
13	A'	1446	1360	0.83
14	A'	1411	1327	0.68
15	A'	1395	1312	9.39
16	A'	1304	1226	3.98
17	A'	1276	1200	0.64
18	A'	1228	1155	0.10
19	A'	1170	1101	0.39
20	A'	1075	1012	0.28
21	A'	983	925	0.77
22	A'	978	920	0.63
23	A'	883	831	0.55
24	A'	825	776	0.84
25	A'	654	615	1.86
26	A'	444	418	0.02
27	A'	335	315	0.13
28	A'	129	121	0.02
29	A"	3195	3006	30.51
30	A"	3193	3004	26.04
31	A"	3181	2992	14.21
32	A"	3112	2928	73.98
33	A"	1536	1445	4.15
34	A"	1534	1443	0.15
35	A"	1514	1424	4.49
36	A"	1317	1239	0.16
37	A"	1294	1217	0.01
38	A"	1253	1179	0.01
39	A"	1161	1092	0.07
40	A"	1152	1084	0.07
41	A"	1008	948	2.10
42	A"	931	876	0.06
43	A"	924	869	0.34
44	A"	829	780	0.13
45	A"	374	352	0.00
46	A"	263	247	0.06
47	A"	253	238	0.00
48	A"	238	224	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37510.6 cm^-1
Scaled (by 0.9406) Zero Point Vibrational Energy (zpe) 35282.5 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 MP2/6-31+G**

A	B	C
0.25560	0.07811	0.07180

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.287	0.108	1.076
C2	0.287	0.108	-1.076
C3	-0.672	0.673	0.000
C4	0.885	-0.833	0.000
C5	-0.963	2.161	0.000
C6	0.287	-2.231	0.000
H7	1.003	0.863	1.411
H8	-0.161	-0.365	1.953
H9	1.003	0.863	-1.411
H10	-0.161	-0.365	-1.953
H11	-1.613	0.115	0.000
H12	1.976	-0.900	0.000
H13	-0.031	2.729	0.000
H14	-0.805	-2.187	0.000
H15	-1.535	2.450	-0.884
H16	-1.535	2.450	0.884
H17	0.601	-2.788	-0.885
H18	0.601	-2.788	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		2.1518	1.5479	1.5498	2.6331	2.5745	1.0929	1.0927	2.6958	3.0982	2.1833	2.2421	2.8511	2.7599	3.5561	2.9733	3.5116	2.9196
C2	2.1518		1.5479	1.5498	2.6331	2.5745	2.6958	3.0982	1.0929	1.0927	2.1833	2.2421	2.8511	2.7599	2.9733	3.5561	2.9196	3.5116
C3	1.5479	1.5479		2.1664	1.5164	3.0576	2.1983	2.2698	2.1983	2.2698	1.0934	3.0800	2.1545	2.8626	2.1646	2.1646	3.7921	3.7921
C4	1.5498	1.5498	2.1664		3.5186	1.5201	2.2097	2.2646	2.2097	2.2646	2.6720	1.0926	3.6784	2.1652	4.1736	4.1736	2.1645	2.1645
C5	2.6331	2.6331	1.5164	3.5186		4.5659	2.7458	3.2919	2.7458	3.2919	2.1464	4.2437	1.0921	4.3507	1.0921	1.0921	5.2651	5.2651
C6	2.5745	2.5745	3.0576	1.5201	4.5659		3.4749	2.7379	3.4749	2.7379	3.0186	2.1497	4.9701	1.0924	5.0999	5.0999	1.0919	1.0919
H7	1.0929	2.6958	2.1983	2.2097	2.7458	3.4749		1.7765	2.8223	3.7657	3.0646	2.4595	2.5577	3.8159	3.7719	3.0391	4.3318	3.7108
H8	1.0927	3.0982	2.2698	2.2646	3.2919	2.7379	1.7765		3.7657	3.9061	2.4803	2.9441	3.6613	2.7475	4.2262	3.3095	3.8087	2.7557
H9	2.6958	1.0929	2.1983	2.2097	2.7458	3.4749	2.8223	3.7657		1.7765	3.0646	2.4595	2.5577	3.8159	3.0391	3.7719	3.7108	4.3318
H10	3.0982	1.0927	2.2698	2.2646	3.2919	2.7379	3.7657	3.9061	1.7765		2.4803	2.9441	3.6613	2.7475	3.3095	4.2262	2.7557	3.8087
H11	2.1833	2.1833	1.0934	2.6720	2.1464	3.0186	3.0646	2.4803	3.0646	2.4803		3.7295	3.0557	2.4398	2.4978	2.4978	3.7566	3.7566
H12	2.2421	2.2421	3.0800	1.0926	4.2437	2.1497	2.4595	2.9441	2.4595	2.9441	3.7295		4.1475	3.0635	4.9330	4.9330	2.4971	2.4971
H13	2.8511	2.8511	2.1545	3.6784	1.0921	4.9701	2.5577	3.6613	2.5577	3.6613	3.0557	4.1475		4.9769	1.7674	1.7674	5.6235	5.6235
H14	2.7599	2.7599	2.8626	2.1652	4.3507	1.0924	3.8159	2.7475	3.8159	2.7475	2.4398	3.0635	4.9769		4.7766	4.7766	1.7663	1.7663
H15	3.5561	2.9733	2.1646	4.1736	1.0921	5.0999	3.7719	4.2262	3.0391	3.3095	2.4978	4.9330	1.7674	4.7766		1.7685	5.6568	5.9269
H16	2.9733	3.5561	2.1646	4.1736	1.0921	5.0999	3.0391	3.3095	3.7719	4.2262	2.4978	4.9330	1.7674	4.7766	1.7685		5.9269	5.6568
H17	3.5116	2.9196	3.7921	2.1645	5.2651	1.0919	4.3318	3.8087	3.7108	2.7557	3.7566	2.4971	5.6235	1.7663	5.6568	5.9269		1.7695
H18	2.9196	3.5116	3.7921	2.1645	5.2651	1.0919	3.7108	2.7557	4.3318	3.8087	3.7566	2.4971	5.6235	1.7663	5.9269	5.6568	1.7695

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.065		C1	C3	C5	118.471
C1	C3	H11	110.313		C1	C4	C2	87.929
C1	C4	C6	113.986		C1	C4	H12	115.010
C2	C3	C5	118.471		C2	C3	H11	110.313
C2	C4	C6	113.986		C2	C4	H12	115.010
C3	C1	C4	88.750		C3	C1	H7	111.541
C3	C1	H8	117.499		C3	C2	C4	88.750
C3	C2	H9	111.541		C3	C2	H10	117.499
C3	C5	H13	110.309		C3	C5	H15	111.113
C3	C5	H16	111.113		C4	C1	H7	112.318
C4	C1	H8	116.908		C4	C2	H9	112.318
C4	C2	H10	116.908		C4	C6	H14	110.886
C4	C6	H17	110.866		C4	C6	H18	110.866
C5	C3	H11	109.593		C6	C4	H12	109.643
H7	C1	H8	108.742		H9	C2	H10	108.742
H13	C5	H15	108.033		H13	C5	H16	108.033
H14	C6	H17	107.923		H14	C6	H18	107.923
H15	C5	H16	108.121		H17	C6	H18	108.257

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability