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

Vibrational Frequencies calculated at CID/6-311G*

Rotational Constants (cm^-1) from geometry optimized at CID/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-311G*

	hartrees
Energy at 0K	-234.932260
Energy at 298.15K	-234.945950
HF Energy	-234.209644
Nuclear repulsion energy	250.648962

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 CID/6-311G*

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'	3215	2987	141.03
2	A'	3207	2980	28.67
3	A'	3201	2974	21.66
4	A'	3173	2948	18.64
5	A'	3159	2935	10.67
6	A'	3152	2928	8.73
7	A'	3133	2911	29.65
8	A'	3130	2908	30.45
9	A'	1594	1481	5.62
10	A'	1580	1468	3.99
11	A'	1578	1466	7.25
12	A'	1503	1396	13.12
13	A'	1501	1395	1.88
14	A'	1467	1363	1.36
15	A'	1451	1348	5.79
16	A'	1359	1262	2.99
17	A'	1320	1226	0.64
18	A'	1265	1175	0.17
19	A'	1197	1112	0.24
20	A'	1103	1025	0.08
21	A'	1013	941	0.70
22	A'	1002	931	0.69
23	A'	911	846	0.87
24	A'	846	786	1.25
25	A'	678	630	1.56
26	A'	456	423	0.06
27	A'	343	319	0.09
28	A'	119	111	0.01
29	A"	3207	2980	46.01
30	A"	3204	2977	21.54
31	A"	3203	2976	20.38
32	A"	3150	2926	77.08
33	A"	1580	1468	3.37
34	A"	1577	1465	0.80
35	A"	1563	1452	7.61
36	A"	1374	1276	0.22
37	A"	1345	1250	0.00
38	A"	1305	1213	0.04
39	A"	1204	1118	0.50
40	A"	1194	1109	0.04
41	A"	1047	972	3.16
42	A"	959	891	0.04
43	A"	954	886	0.17
44	A"	851	791	0.17
45	A"	391	363	0.01
46	A"	272	253	0.09
47	A"	259	241	0.00
48	A"	242	225	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38267.1 cm^-1
Scaled (by 0.9291) Zero Point Vibrational Energy (zpe) 35553.9 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 CID/6-311G*

A	B	C
0.25964	0.07784	0.07125

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

Geometric Data calculated at CID/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.276	0.098	1.074
C2	0.276	0.098	-1.074
C3	-0.665	0.688	0.000
C4	0.874	-0.840	0.000
C5	-0.930	2.179	0.000
C6	0.276	-2.237	0.000
H7	1.000	0.837	1.414
H8	-0.180	-0.366	1.947
H9	1.000	0.837	-1.414
H10	-0.180	-0.366	-1.947
H11	-1.611	0.148	0.000
H12	1.960	-0.909	0.000
H13	0.005	2.738	0.000
H14	-0.813	-2.204	0.000
H15	-1.497	2.480	-0.880
H16	-1.497	2.480	0.880
H17	0.589	-2.796	-0.880
H18	0.589	-2.796	0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1483	1.5447	1.5467	2.6338	2.5703	1.0890	1.0885	2.6945	3.0904	2.1713	2.2374	2.8633	2.7635	3.5540	2.9751	3.5063	2.9176
C2	2.1483		1.5447	1.5467	2.6338	2.5703	2.6945	3.0904	1.0890	1.0885	2.1713	2.2374	2.8633	2.7635	2.9751	3.5540	2.9176	3.5063
C3	1.5447	1.5447		2.1686	1.5143	3.0726	2.1890	2.2665	2.1890	2.2665	1.0894	3.0726	2.1568	2.8957	2.1624	2.1624	3.8061	3.8061
C4	1.5467	1.5467	2.1686		3.5169	1.5193	2.1973	2.2641	2.1973	2.2641	2.6738	1.0886	3.6827	2.1687	4.1732	4.1732	2.1635	2.1635
C5	2.6338	2.6338	1.5143	3.5169		4.5776	2.7428	3.2909	2.7428	3.2909	2.1422	4.2294	1.0891	4.3845	1.0890	1.0890	5.2757	5.2757
C6	2.5703	2.5703	3.0726	1.5193	4.5776		3.4602	2.7384	3.4602	2.7384	3.0409	2.1449	4.9828	1.0889	5.1150	5.1150	1.0887	1.0887
H7	1.0890	2.6945	2.1890	2.1973	2.7428	3.4602		1.7674	2.8276	3.7596	3.0477	2.4434	2.5698	3.8119	3.7672	3.0359	4.3163	3.6951
H8	1.0885	3.0904	2.2665	2.2641	3.2909	2.7384	1.7674		3.7596	3.8940	2.4702	2.9438	3.6691	2.7511	4.2216	3.3122	3.8065	2.7631
H9	2.6945	1.0890	2.1890	2.1973	2.7428	3.4602	2.8276	3.7596		1.7674	3.0477	2.4434	2.5698	3.8119	3.0359	3.7672	3.6951	4.3163
H10	3.0904	1.0885	2.2665	2.2641	3.2909	2.7384	3.7596	3.8940	1.7674		2.4702	2.9438	3.6691	2.7511	3.3122	4.2216	2.7631	3.8065
H11	2.1713	2.1713	1.0894	2.6738	2.1422	3.0409	3.0477	2.4702	3.0477	2.4702		3.7240	3.0528	2.4835	2.4947	2.4947	3.7790	3.7790
H12	2.2374	2.2374	3.0726	1.0886	4.2294	2.1449	2.4434	2.9438	2.4434	2.9438	3.7240		4.1386	3.0602	4.9202	4.9202	2.4931	2.4931
H13	2.8633	2.8633	2.1568	3.6827	1.0891	4.9828	2.5698	3.6691	2.5698	3.6691	3.0528	4.1386		5.0094	1.7595	1.7595	5.6344	5.6344
H14	2.7635	2.7635	2.8957	2.1687	4.3845	1.0889	3.8119	2.7511	3.8119	2.7511	2.4835	3.0602	5.0094		4.8142	4.8142	1.7578	1.7578
H15	3.5540	2.9751	2.1624	4.1732	1.0890	5.1150	3.7672	4.2216	3.0359	3.3122	2.4947	4.9202	1.7595	4.8142		1.7594	5.6731	5.9398
H16	2.9751	3.5540	2.1624	4.1732	1.0890	5.1150	3.0359	3.3122	3.7672	4.2216	2.4947	4.9202	1.7595	4.8142	1.7594		5.9398	5.6731
H17	3.5063	2.9176	3.8061	2.1635	5.2757	1.0887	4.3163	3.8065	3.6951	2.7631	3.7790	2.4931	5.6344	1.7578	5.6731	5.9398		1.7602
H18	2.9176	3.5063	3.8061	2.1635	5.2757	1.0887	3.6951	2.7631	4.3163	3.8065	3.7790	2.4931	5.6344	1.7578	5.9398	5.6731	1.7602

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.116		C1	C3	C5	118.855
C1	C3	H11	109.831		C1	C4	C2	87.975
C1	C4	C6	113.926		C1	C4	H12	115.105
C2	C3	C5	118.855		C2	C3	H11	109.831
C2	C4	C6	113.926		C2	C4	H12	115.105
C3	C1	C4	89.094		C3	C1	H7	111.255
C3	C1	H8	117.752		C3	C2	C4	89.094
C3	C2	H9	111.255		C3	C2	H10	117.752
C3	C5	H13	110.824		C3	C5	H15	111.278
C3	C5	H16	111.278		C4	C1	H7	111.788
C4	C1	H8	117.390		C4	C2	H9	111.788
C4	C2	H10	117.390		C4	C6	H14	111.432
C4	C6	H17	111.030		C4	C6	H18	111.030
C5	C3	H11	109.644		C6	C4	H12	109.554
H7	C1	H8	108.519		H9	C2	H10	108.519
H13	C5	H15	107.766		H13	C5	H16	107.766
H14	C6	H17	107.652		H14	C6	H18	107.652
H15	C5	H16	107.767		H17	C6	H18	107.877

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability