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

Vibrational Frequencies calculated at QCISD/6-31G

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

Geometric Data calculated at QCISD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-234.692407
Energy at 298.15K	-234.705848
HF Energy	-234.067650
Nuclear repulsion energy	246.303270

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 QCISD/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'	3081	2968	98.47
2	A'	3067	2956	44.46
3	A'	3062	2950	28.29
4	A'	3037	2926	18.42
5	A'	3017	2907	13.73
6	A'	3012	2902	6.55
7	A'	2995	2886	28.43
8	A'	2992	2883	28.72
9	A'	1553	1496	9.33
10	A'	1549	1492	0.71
11	A'	1544	1488	2.40
12	A'	1465	1412	7.52
13	A'	1463	1410	0.49
14	A'	1413	1362	0.01
15	A'	1401	1350	6.52
16	A'	1309	1262	3.23
17	A'	1270	1224	0.24
18	A'	1229	1185	0.18
19	A'	1145	1103	0.20
20	A'	1065	1026	0.31
21	A'	989	953	1.45
22	A'	971	936	0.35
23	A'	867	835	0.98
24	A'	796	767	1.12
25	A'	655	631	1.44
26	A'	442	426	0.08
27	A'	333	321	0.09
28	A'	113	109	0.02
29	A"	3074	2962	33.93
30	A"	3068	2956	23.05
31	A"	3066	2954	31.12
32	A"	3014	2905	54.51
33	A"	1548	1491	2.72
34	A"	1547	1490	0.40
35	A"	1530	1474	3.87
36	A"	1325	1277	0.56
37	A"	1312	1265	0.04
38	A"	1260	1214	0.15
39	A"	1161	1119	0.99
40	A"	1157	1115	0.00
41	A"	1019	982	3.02
42	A"	894	862	0.00
43	A"	893	861	0.49
44	A"	832	801	0.04
45	A"	379	365	0.00
46	A"	261	252	0.17
47	A"	241	232	0.00
48	A"	228	220	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36821.3 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 35481.0 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 QCISD/6-31G

A	B	C
0.25090	0.07519	0.06865

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.259	0.086	1.100
C2	0.259	0.086	-1.100
C3	-0.670	0.729	0.000
C4	0.861	-0.874	0.000
C5	-0.871	2.255	0.000
C6	0.259	-2.296	0.000
H7	1.005	0.809	1.474
H8	-0.229	-0.388	1.967
H9	1.005	0.809	-1.474
H10	-0.229	-0.388	-1.967
H11	-1.656	0.232	0.000
H12	1.962	-0.947	0.000
H13	0.107	2.770	0.000
H14	-0.845	-2.257	0.000
H15	-1.430	2.585	-0.893
H16	-1.430	2.585	0.893
H17	0.578	-2.860	-0.894
H18	0.578	-2.860	0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1995	1.5769	1.5792	2.6811	2.6238	1.1041	1.1026	2.7757	3.1417	2.2134	2.2748	2.9047	2.8137	3.6150	3.0230	3.5719	2.9707
C2	2.1995		1.5769	1.5792	2.6811	2.6238	2.7757	3.1417	1.1041	1.1026	2.2134	2.2748	2.9047	2.8137	3.0230	3.6150	2.9707	3.5719
C3	1.5769	1.5769		2.2172	1.5384	3.1650	2.2330	2.3050	2.2330	2.3050	1.1045	3.1202	2.1837	2.9910	2.1949	2.1949	3.9041	3.9041
C4	1.5792	1.5792	2.2172		3.5761	1.5440	2.2421	2.3014	2.2421	2.3014	2.7496	1.1030	3.7218	2.1958	4.2439	4.2439	2.1964	2.1964
C5	2.6811	2.6811	1.5384	3.5761		4.6889	2.7897	3.3562	2.7897	3.3562	2.1701	4.2744	1.1048	4.5113	1.1045	1.1045	5.3907	5.3907
C6	2.6238	2.6238	3.1650	1.5440	4.6889		3.5172	2.7843	3.5172	2.7843	3.1716	2.1724	5.0687	1.1049	5.2416	5.2416	1.1041	1.1041
H7	1.1041	2.7757	2.2330	2.2421	2.7897	3.5172		1.7882	2.9488	3.8472	3.0966	2.4841	2.6132	3.8720	3.8327	3.0692	4.3880	3.7392
H8	1.1026	3.1417	2.3050	2.3014	3.3562	2.7843	1.7882		3.8472	3.9349	2.5082	2.9972	3.7357	2.7827	4.2966	3.3808	3.8670	2.8138
H9	2.7757	1.1041	2.2330	2.2421	2.7897	3.5172	2.9488	3.8472		1.7882	3.0966	2.4841	2.6132	3.8720	3.0692	3.8327	3.7392	4.3880
H10	3.1417	1.1026	2.3050	2.3014	3.3562	2.7843	3.8472	3.9349	1.7882		2.5082	2.9972	3.7357	2.7827	3.3808	4.2966	2.8138	3.8670
H11	2.2134	2.2134	1.1045	2.7496	2.1701	3.1716	3.0966	2.5082	3.0966	2.5082		3.8050	3.0905	2.6172	2.5271	2.5271	3.9180	3.9180
H12	2.2748	2.2748	3.1202	1.1030	4.2744	2.1724	2.4841	2.9972	2.4841	2.9972	3.8050		4.1542	3.0973	4.9771	4.9771	2.5253	2.5253
H13	2.9047	2.9047	2.1837	3.7218	1.1048	5.0687	2.6132	3.7357	2.6132	3.7357	3.0905	4.1542		5.1161	1.7869	1.7869	5.7206	5.7206
H14	2.8137	2.8137	2.9910	2.1958	4.5113	1.1049	3.8720	2.7827	3.8720	2.7827	2.6172	3.0973	5.1161		4.9577	4.9577	1.7855	1.7855
H15	3.6150	3.0230	2.1949	4.2439	1.1045	5.2416	3.8327	4.2966	3.0692	3.3808	2.5271	4.9771	1.7869	4.9577		1.7869	5.8033	6.0724
H16	3.0230	3.6150	2.1949	4.2439	1.1045	5.2416	3.0692	3.3808	3.8327	4.2966	2.5271	4.9771	1.7869	4.9577	1.7869		6.0724	5.8033
H17	3.5719	2.9707	3.9041	2.1964	5.3907	1.1041	4.3880	3.8670	3.7392	2.8138	3.9180	2.5253	5.7206	1.7855	5.8033	6.0724		1.7882
H18	2.9707	3.5719	3.9041	2.1964	5.3907	1.1041	3.7392	2.8138	4.3880	3.8670	3.9180	2.5253	5.7206	1.7855	6.0724	5.8033	1.7882

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.435		C1	C3	C5	118.766
C1	C3	H11	110.018		C1	C4	C2	88.273
C1	C4	C6	114.293		C1	C4	H12	114.853
C2	C3	C5	118.766		C2	C3	H11	110.018
C2	C4	C6	114.293		C2	C4	H12	114.853
C3	C1	C4	89.257		C3	C1	H7	111.579
C3	C1	H8	117.586		C3	C2	C4	89.257
C3	C2	H9	111.579		C3	C2	H10	117.586
C3	C5	H13	110.330		C3	C5	H15	111.242
C3	C5	H16	111.242		C4	C1	H7	112.137
C4	C1	H8	117.104		C4	C2	H9	112.137
C4	C2	H10	117.104		C4	C6	H14	110.891
C4	C6	H17	110.985		C4	C6	H18	110.985
C5	C3	H11	109.289		C6	C4	H12	109.176
H7	C1	H8	108.259		H9	C2	H10	108.259
H13	C5	H15	107.956		H13	C5	H16	107.956
H14	C6	H17	107.851		H14	C6	H18	107.851
H15	C5	H16	107.982		H17	C6	H18	108.144

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability