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	-235.026949
Energy at 298.15K	-235.040457
HF Energy	-234.168869
Nuclear repulsion energy	249.417095

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'	3130	2981	101.04
2	A'	3126	2977	24.61
3	A'	3118	2970	23.97
4	A'	3083	2936	21.80
5	A'	3069	2923	13.37
6	A'	3065	2919	9.46
7	A'	3053	2907	26.77
8	A'	3050	2904	22.89
9	A'	1556	1481	5.85
10	A'	1546	1473	1.15
11	A'	1544	1471	5.33
12	A'	1465	1395	8.53
13	A'	1463	1393	0.61
14	A'	1428	1360	0.78
15	A'	1414	1346	7.63
16	A'	1318	1255	1.79
17	A'	1282	1221	0.51
18	A'	1235	1176	0.08
19	A'	1171	1115	0.29
20	A'	1079	1027	0.17
21	A'	988	940	0.99
22	A'	980	933	0.64
23	A'	888	846	0.92
24	A'	825	786	0.90
25	A'	662	631	1.68
26	A'	446	425	0.05
27	A'	336	320	0.11
28	A'	119	113	0.01
29	A"	3129	2979	35.99
30	A"	3126	2977	27.97
31	A"	3117	2969	10.77
32	A"	3065	2919	59.87
33	A"	1547	1473	2.49
34	A"	1545	1472	0.45
35	A"	1528	1455	3.35
36	A"	1337	1273	0.54
37	A"	1309	1247	0.00
38	A"	1267	1207	0.06
39	A"	1170	1114	0.37
40	A"	1162	1107	0.17
41	A"	1019	970	2.75
42	A"	933	889	0.01
43	A"	928	884	0.08
44	A"	833	794	0.24
45	A"	379	361	0.01
46	A"	264	251	0.12
47	A"	252	240	0.00
48	A"	237	226	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37291.8 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 35513.0 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
0.25631	0.07729	0.07078

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	0.267	0.093	1.081
C2	0.267	0.093	-1.081
C3	-0.667	0.700	0.000
C4	0.864	-0.850	0.000
C5	-0.898	2.204	0.000
C6	0.267	-2.255	0.000
H7	1.001	0.827	1.441
H8	-0.207	-0.380	1.952
H9	1.001	0.827	-1.441
H10	-0.207	-0.380	-1.952
H11	-1.635	0.179	0.000
H12	1.960	-0.918	0.000
H13	0.061	2.741	0.000
H14	-0.831	-2.217	0.000
H15	-1.462	2.518	-0.889
H16	-1.462	2.518	0.889
H17	0.585	-2.815	-0.889
H18	0.585	-2.815	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1625	1.5522	1.5542	2.6422	2.5849	1.0988	1.0985	2.7279	3.1060	2.1896	2.2490	2.8676	2.7774	3.5710	2.9846	3.5279	2.9324
C2	2.1625		1.5522	1.5542	2.6422	2.5849	2.7279	3.1060	1.0988	1.0985	2.1896	2.2490	2.8676	2.7774	2.9846	3.5710	2.9324	3.5279
C3	1.5522	1.5522		2.1784	1.5216	3.0987	2.2082	2.2775	2.2082	2.2775	1.0994	3.0852	2.1670	2.9218	2.1746	2.1746	3.8361	3.8361
C4	1.5542	1.5542	2.1784		3.5259	1.5256	2.2162	2.2750	2.2162	2.2750	2.7022	1.0985	3.6804	2.1772	4.1889	4.1889	2.1750	2.1750
C5	2.6422	2.6422	1.5216	3.5259		4.6082	2.7531	3.3112	2.7531	3.3112	2.1547	4.2326	1.0988	4.4215	1.0988	1.0988	5.3088	5.3088
C6	2.5849	2.5849	3.0987	1.5256	4.6082		3.4806	2.7470	3.4806	2.7470	3.0888	2.1568	5.0001	1.0990	5.1537	5.1537	1.0985	1.0985
H7	1.0988	2.7279	2.2082	2.2162	2.7531	3.4806		1.7829	2.8829	3.7988	3.0737	2.4584	2.5741	3.8347	3.7892	3.0387	4.3448	3.7079
H8	1.0985	3.1060	2.2775	2.2750	3.3112	2.7470	1.7829		3.7988	3.9031	2.4820	2.9655	3.6912	2.7517	4.2480	3.3327	3.8247	2.7722
H9	2.7279	1.0988	2.2082	2.2162	2.7531	3.4806	2.8829	3.7988		1.7829	3.0737	2.4584	2.5741	3.8347	3.0387	3.7892	3.7079	4.3448
H10	3.1060	1.0985	2.2775	2.2750	3.3112	2.7470	3.7988	3.9031	1.7829		2.4820	2.9655	3.6912	2.7517	3.3327	4.2480	2.7722	3.8247
H11	2.1896	2.1896	1.0994	2.7022	2.1547	3.0888	3.0737	2.4820	3.0737	2.4820		3.7586	3.0723	2.5274	2.5083	2.5083	3.8322	3.8322
H12	2.2490	2.2490	3.0852	1.0985	4.2326	2.1568	2.4584	2.9655	2.4584	2.9655	3.7586		4.1230	3.0786	4.9306	4.9306	2.5065	2.5065
H13	2.8676	2.8676	2.1670	3.6804	1.0988	5.0001	2.5741	3.6912	2.5741	3.6912	3.0723	4.1230		5.0380	1.7772	1.7772	5.6519	5.6519
H14	2.7774	2.7774	2.9218	2.1772	4.4215	1.0990	3.8347	2.7517	3.8347	2.7517	2.5274	3.0786	5.0380		4.8593	4.8593	1.7760	1.7760
H15	3.5710	2.9846	2.1746	4.1889	1.0988	5.1537	3.7892	4.2480	3.0387	3.3327	2.5083	4.9306	1.7772	4.8593		1.7777	5.7131	5.9834
H16	2.9846	3.5710	2.1746	4.1889	1.0988	5.1537	3.0387	3.3327	3.7892	4.2480	2.5083	4.9306	1.7772	4.8593	1.7777		5.9834	5.7131
H17	3.5279	2.9324	3.8361	2.1750	5.3088	1.0985	4.3448	3.8247	3.7079	2.7722	3.8322	2.5065	5.6519	1.7760	5.7131	5.9834		1.7790
H18	2.9324	3.5279	3.8361	2.1750	5.3088	1.0985	3.7079	2.7722	4.3448	3.8247	3.8322	2.5065	5.6519	1.7760	5.9834	5.7131	1.7790

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.308		C1	C3	C5	118.536
C1	C3	H11	110.163		C1	C4	C2	88.167
C1	C4	C6	114.137		C1	C4	H12	114.862
C2	C3	C5	118.536		C2	C3	H11	110.163
C2	C4	C6	114.137		C2	C4	H12	114.862
C3	C1	C4	89.060		C3	C1	H7	111.670
C3	C1	H8	117.431		C3	C2	C4	89.060
C3	C2	H9	111.670		C3	C2	H10	117.431
C3	C5	H13	110.539		C3	C5	H15	111.150
C3	C5	H16	111.150		C4	C1	H7	112.168
C4	C1	H8	117.064		C4	C2	H9	112.168
C4	C2	H10	117.064		C4	C6	H14	111.060
C4	C6	H17	110.915		C4	C6	H18	110.915
C5	C3	H11	109.542		C6	C4	H12	109.478
H7	C1	H8	108.466		H9	C2	H10	108.466
H13	C5	H15	107.940		H13	C5	H16	107.940
H14	C6	H17	107.837		H14	C6	H18	107.837
H15	C5	H16	107.988		H17	C6	H18	108.142

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability