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

Vibrational Frequencies calculated at CID/6-31G*

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

Geometric Data calculated at CID/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-234.861628
Energy at 298.15K	-234.875311
HF Energy	-234.170055
Nuclear repulsion energy	250.697044

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/6-31G*

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'	3236	2989	115.25
2	A'	3230	2984	21.31
3	A'	3224	2978	22.46
4	A'	3191	2947	19.63
5	A'	3176	2934	12.27
6	A'	3172	2930	9.35
7	A'	3156	2915	26.25
8	A'	3153	2912	26.06
9	A'	1607	1485	4.80
10	A'	1596	1474	2.16
11	A'	1594	1472	5.72
12	A'	1517	1402	8.61
13	A'	1516	1400	1.02
14	A'	1477	1365	1.43
15	A'	1464	1352	6.97
16	A'	1372	1268	1.52
17	A'	1327	1226	0.58
18	A'	1276	1178	0.10
19	A'	1204	1112	0.29
20	A'	1113	1028	0.13
21	A'	1019	941	0.90
22	A'	1009	932	0.68
23	A'	917	847	0.94
24	A'	852	787	0.99
25	A'	683	631	1.62
26	A'	458	423	0.06
27	A'	344	318	0.10
28	A'	117	108	0.01
29	A"	3233	2986	37.78
30	A"	3230	2983	29.42
31	A"	3224	2978	9.19
32	A"	3170	2928	63.57
33	A"	1597	1475	2.43
34	A"	1595	1473	0.42
35	A"	1578	1458	3.83
36	A"	1389	1283	0.60
37	A"	1359	1256	0.00
38	A"	1321	1220	0.08
39	A"	1213	1121	0.53
40	A"	1204	1112	0.10
41	A"	1055	974	2.87
42	A"	968	894	0.02
43	A"	962	889	0.09
44	A"	860	795	0.22
45	A"	392	362	0.01
46	A"	272	252	0.12
47	A"	260	240	0.00
48	A"	243	225	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38561.6 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 35619.4 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/6-31G*

A	B	C
0.26036	0.07786	0.07122

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.272	0.096	1.074
C2	0.272	0.096	-1.074
C3	-0.664	0.691	0.000
C4	0.868	-0.842	0.000
C5	-0.916	2.185	0.000
C6	0.272	-2.239	0.000
H7	0.998	0.832	1.418
H8	-0.187	-0.369	1.946
H9	0.998	0.832	-1.418
H10	-0.187	-0.369	-1.946
H11	-1.616	0.160	0.000
H12	1.955	-0.912	0.000
H13	0.025	2.734	0.000
H14	-0.818	-2.205	0.000
H15	-1.481	2.489	-0.881
H16	-1.481	2.489	0.881
H17	0.586	-2.797	-0.882
H18	0.586	-2.797	0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1470	1.5432	1.5449	2.6317	2.5697	1.0899	1.0895	2.6972	3.0890	2.1721	2.2368	2.8594	2.7626	3.5524	2.9726	3.5056	2.9162
C2	2.1470		1.5432	1.5449	2.6317	2.5697	2.6972	3.0890	1.0899	1.0895	2.1721	2.2368	2.8594	2.7626	2.9726	3.5524	2.9162	3.5056
C3	1.5432	1.5432		2.1668	1.5147	3.0758	2.1887	2.2664	2.1887	2.2664	1.0902	3.0707	2.1563	2.9002	2.1627	2.1627	3.8087	3.8087
C4	1.5449	1.5449	2.1668		3.5129	1.5194	2.1969	2.2633	2.1969	2.2633	2.6782	1.0895	3.6740	2.1682	4.1698	4.1698	2.1636	2.1636
C5	2.6317	2.6317	1.5147	3.5129		4.5803	2.7392	3.2922	2.7392	3.2922	2.1420	4.2231	1.0901	4.3907	1.0899	1.0899	5.2774	5.2774
C6	2.5697	2.5697	3.0758	1.5194	4.5803		3.4593	2.7373	3.4593	2.7373	3.0526	2.1436	4.9796	1.0899	5.1190	5.1190	1.0897	1.0897
H7	1.0899	2.6972	2.1887	2.1969	2.7392	3.4593		1.7679	2.8352	3.7627	3.0483	2.4428	2.5644	3.8116	3.7650	3.0297	4.3156	3.6913
H8	1.0895	3.0890	2.2664	2.2633	3.2922	2.7373	1.7679		3.7627	3.8913	2.4711	2.9446	3.6692	2.7484	4.2230	3.3132	3.8060	2.7614
H9	2.6972	1.0899	2.1887	2.1969	2.7392	3.4593	2.8352	3.7627		1.7679	3.0483	2.4428	2.5644	3.8116	3.0297	3.7650	3.6913	4.3156
H10	3.0890	1.0895	2.2664	2.2633	3.2922	2.7373	3.7627	3.8913	1.7679		2.4711	2.9446	3.6692	2.7484	3.3132	4.2230	2.7614	3.8060
H11	2.1721	2.1721	1.0902	2.6782	2.1420	3.0526	3.0483	2.4711	3.0483	2.4711		3.7286	3.0528	2.4961	2.4938	2.4938	3.7908	3.7908
H12	2.2368	2.2368	3.0707	1.0895	4.2231	2.1436	2.4428	2.9446	2.4428	2.9446	3.7286		4.1259	3.0596	4.9145	4.9145	2.4910	2.4910
H13	2.8594	2.8594	2.1563	3.6740	1.0901	4.9796	2.5644	3.6692	2.5644	3.6692	3.0528	4.1259		5.0108	1.7619	1.7619	5.6294	5.6294
H14	2.7626	2.7626	2.9002	2.1682	4.3907	1.0899	3.8116	2.7484	3.8116	2.7484	2.4961	3.0596	5.0108		4.8220	4.8220	1.7602	1.7602
H15	3.5524	2.9726	2.1627	4.1698	1.0899	5.1190	3.7650	4.2230	3.0297	3.3132	2.4938	4.9145	1.7619	4.8220		1.7621	5.6760	5.9434
H16	2.9726	3.5524	2.1627	4.1698	1.0899	5.1190	3.0297	3.3132	3.7650	4.2230	2.4938	4.9145	1.7619	4.8220	1.7621		5.9434	5.6760
H17	3.5056	2.9162	3.8087	2.1636	5.2774	1.0897	4.3156	3.8060	3.6913	2.7614	3.7908	2.4910	5.6294	1.7602	5.6760	5.9434		1.7630
H18	2.9162	3.5056	3.8087	2.1636	5.2774	1.0897	3.6913	2.7614	4.3156	3.8060	3.7908	2.4910	5.6294	1.7602	5.9434	5.6760	1.7630

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.159		C1	C3	C5	118.779
C1	C3	H11	109.957		C1	C4	C2	88.033
C1	C4	C6	113.978		C1	C4	H12	115.132
C2	C3	C5	118.779		C2	C3	H11	109.957
C2	C4	C6	113.978		C2	C4	H12	115.132
C3	C1	C4	89.123		C3	C1	H7	111.283
C3	C1	H8	117.799		C3	C2	C4	89.123
C3	C2	H9	111.283		C3	C2	H10	117.799
C3	C5	H13	110.699		C3	C5	H15	111.220
C3	C5	H16	111.220		C4	C1	H7	111.818
C4	C1	H8	117.385		C4	C2	H9	111.818
C4	C2	H10	117.385		C4	C6	H14	111.323
C4	C6	H17	110.968		C4	C6	H18	110.968
C5	C3	H11	109.553		C6	C4	H12	109.392
H7	C1	H8	108.421		H9	C2	H10	108.421
H13	C5	H15	107.842		H13	C5	H16	107.842
H14	C6	H17	107.718		H14	C6	H18	107.718
H15	C5	H16	107.869		H17	C6	H18	107.991

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability