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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

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

	hartrees
Energy at 0K	-235.127389
Energy at 298.15K	-235.140919
HF Energy	-234.190375
Nuclear repulsion energy	249.862896

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 CCD/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'	3178	2995	117.07
2	A'	3174	2991	22.70
3	A'	3168	2985	23.71
4	A'	3129	2949	24.63
5	A'	3117	2937	14.45
6	A'	3110	2931	7.85
7	A'	3093	2914	32.26
8	A'	3090	2912	31.04
9	A'	1554	1465	5.51
10	A'	1546	1456	1.71
11	A'	1543	1454	5.62
12	A'	1464	1379	8.68
13	A'	1462	1378	0.59
14	A'	1426	1343	1.43
15	A'	1411	1330	7.91
16	A'	1321	1245	2.18
17	A'	1281	1207	0.61
18	A'	1235	1163	0.13
19	A'	1170	1102	0.34
20	A'	1078	1016	0.22
21	A'	987	930	0.57
22	A'	980	923	0.43
23	A'	887	836	0.46
24	A'	825	778	0.74
25	A'	662	624	1.43
26	A'	444	419	0.02
27	A'	334	315	0.09
28	A'	119	112	0.01
29	A"	3176	2993	39.26
30	A"	3173	2990	29.94
31	A"	3167	2984	12.26
32	A"	3108	2929	75.50
33	A"	1542	1453	2.82
34	A"	1540	1452	0.05
35	A"	1526	1438	4.16
36	A"	1334	1257	0.29
37	A"	1307	1232	0.00
38	A"	1270	1197	0.01
39	A"	1168	1101	0.07
40	A"	1160	1093	0.04
41	A"	1015	957	1.65
42	A"	933	880	0.05
43	A"	927	874	0.44
44	A"	832	784	0.07
45	A"	377	355	0.00
46	A"	263	248	0.03
47	A"	251	236	0.00
48	A"	235	222	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37545.2 cm^-1
Scaled (by 0.9423) Zero Point Vibrational Energy (zpe) 35378.8 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 CCD/6-31+G**

A	B	C
0.25715	0.07747	0.07095

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.275	0.099	1.079
C2	0.275	0.099	-1.079
C3	-0.669	0.691	0.000
C4	0.872	-0.845	0.000
C5	-0.923	2.190	0.000
C6	0.275	-2.247	0.000
H7	1.000	0.839	1.429
H8	-0.188	-0.373	1.949
H9	1.000	0.839	-1.429
H10	-0.188	-0.373	-1.949
H11	-1.624	0.159	0.000
H12	1.962	-0.913	0.000
H13	0.023	2.738	0.000
H14	-0.818	-2.209	0.000
H15	-1.488	2.493	-0.884
H16	-1.488	2.493	0.884
H17	0.591	-2.805	-0.885
H18	0.591	-2.805	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		2.1588	1.5510	1.5530	2.6400	2.5828	1.0931	1.0926	2.7137	3.0999	2.1852	2.2439	2.8623	2.7723	3.5632	2.9796	3.5201	2.9275
C2	2.1588		1.5510	1.5530	2.6400	2.5828	2.7137	3.0999	1.0931	1.0926	2.1852	2.2439	2.8623	2.7723	2.9796	3.5632	2.9275	3.5201
C3	1.5510	1.5510		2.1750	1.5200	3.0861	2.2017	2.2722	2.2017	2.2722	1.0937	3.0809	2.1605	2.9038	2.1682	2.1682	3.8197	3.8197
C4	1.5530	1.5530	2.1750		3.5251	1.5242	2.2117	2.2680	2.2117	2.2680	2.6901	1.0926	3.6819	2.1712	4.1823	4.1823	2.1689	2.1689
C5	2.6400	2.6400	1.5200	3.5251		4.5958	2.7502	3.3026	2.7502	3.3026	2.1484	4.2363	1.0928	4.3999	1.0927	1.0927	5.2933	5.2933
C6	2.5828	2.5828	3.0861	1.5242	4.5958		3.4771	2.7433	3.4771	2.7433	3.0655	2.1511	4.9917	1.0931	5.1344	5.1344	1.0925	1.0925
H7	1.0931	2.7137	2.2017	2.2117	2.7502	3.4771		1.7749	2.8578	3.7803	3.0643	2.4565	2.5699	3.8252	3.7788	3.0373	4.3354	3.7066
H8	1.0926	3.0999	2.2722	2.2680	3.3026	2.7433	1.7749		3.7803	3.8983	2.4790	2.9517	3.6773	2.7506	4.2349	3.3226	3.8145	2.7662
H9	2.7137	1.0931	2.2017	2.2117	2.7502	3.4771	2.8578	3.7803		1.7749	3.0643	2.4565	2.5699	3.8252	3.0373	3.7788	3.7066	4.3354
H10	3.0999	1.0926	2.2722	2.2680	3.3026	2.7433	3.7803	3.8983	1.7749		2.4790	2.9517	3.6773	2.7506	3.3226	4.2349	2.7662	3.8145
H11	2.1852	2.1852	1.0937	2.6901	2.1484	3.0655	3.0643	2.4790	3.0643	2.4790		3.7430	3.0599	2.5017	2.4995	2.4995	3.8044	3.8044
H12	2.2439	2.2439	3.0809	1.0926	4.2363	2.1511	2.4565	2.9517	2.4565	2.9517	3.7430		4.1339	3.0669	4.9281	4.9281	2.4988	2.4988
H13	2.8623	2.8623	2.1605	3.6819	1.0928	4.9917	2.5699	3.6773	2.5699	3.6773	3.0599	4.1339		5.0178	1.7678	1.7678	5.6417	5.6417
H14	2.7723	2.7723	2.9038	2.1712	4.3999	1.0931	3.8252	2.7506	3.8252	2.7506	2.5017	3.0669	5.0178		4.8312	4.8312	1.7666	1.7666
H15	3.5632	2.9796	2.1682	4.1823	1.0927	5.1344	3.7788	4.2349	3.0373	3.3226	2.4995	4.9281	1.7678	4.8312		1.7687	5.6912	5.9598
H16	2.9796	3.5632	2.1682	4.1823	1.0927	5.1344	3.0373	3.3226	3.7788	4.2349	2.4995	4.9281	1.7678	4.8312	1.7687		5.9598	5.6912
H17	3.5201	2.9275	3.8197	2.1689	5.2933	1.0925	4.3354	3.8145	3.7066	2.7662	3.8044	2.4988	5.6417	1.7666	5.6912	5.9598		1.7697
H18	2.9275	3.5201	3.8197	2.1689	5.2933	1.0925	3.7066	2.7662	4.3354	3.8145	3.8044	2.4988	5.6417	1.7666	5.9598	5.6912	1.7697

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.202		C1	C3	C5	118.552
C1	C3	H11	110.235		C1	C4	C2	88.059
C1	C4	C6	114.131		C1	C4	H12	114.918
C2	C3	C5	118.552		C2	C3	H11	110.235
C2	C4	C6	114.131		C2	C4	H12	114.918
C3	C1	C4	88.967		C3	C1	H7	111.581
C3	C1	H8	117.470		C3	C2	C4	88.967
C3	C2	H9	111.581		C3	C2	H10	117.470
C3	C5	H13	110.493		C3	C5	H15	111.112
C3	C5	H16	111.112		C4	C1	H7	112.242
C4	C1	H8	116.960		C4	C2	H9	112.242
C4	C2	H10	116.960		C4	C6	H14	111.033
C4	C6	H17	110.888		C4	C6	H18	110.888
C5	C3	H11	109.481		C6	C4	H12	109.472
H7	C1	H8	108.597		H9	C2	H10	108.597
H13	C5	H15	107.971		H13	C5	H16	107.971
H14	C6	H17	107.860		H14	C6	H18	107.860
H15	C5	H16	108.055		H17	C6	H18	108.181

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability