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

Vibrational Frequencies calculated at MP2=FULL/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.104600
Energy at 298.15K	-235.118050
HF Energy	-234.193097
Nuclear repulsion energy	249.306205

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 MP2=FULL/aug-cc-pVDZ

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'	3148	3051	90.60
2	A'	3143	3046	27.64
3	A'	3138	3041	15.42
4	A'	3100	3005	24.60
5	A'	3093	2997	13.01
6	A'	3071	2976	5.57
7	A'	3051	2957	27.75
8	A'	3048	2954	30.77
9	A'	1496	1450	9.36
10	A'	1489	1443	2.49
11	A'	1485	1440	2.23
12	A'	1396	1353	10.03
13	A'	1395	1352	0.80
14	A'	1371	1328	0.30
15	A'	1351	1309	8.22
16	A'	1258	1219	3.78
17	A'	1246	1208	0.36
18	A'	1197	1161	0.08
19	A'	1152	1117	0.38
20	A'	1051	1019	0.36
21	A'	958	929	0.47
22	A'	955	926	0.95
23	A'	866	840	0.50
24	A'	810	785	0.75
25	A'	647	627	1.77
26	A'	435	421	0.02
27	A'	328	318	0.11
28	A'	129	125	0.02
29	A"	3145	3048	32.52
30	A"	3142	3045	15.31
31	A"	3139	3043	20.52
32	A"	3069	2974	68.38
33	A"	1487	1442	3.63
34	A"	1486	1440	0.62
35	A"	1461	1416	4.30
36	A"	1275	1235	0.13
37	A"	1257	1218	0.01
38	A"	1211	1174	0.02
39	A"	1133	1098	0.18
40	A"	1124	1089	0.01
41	A"	984	954	2.07
42	A"	912	884	0.02
43	A"	902	874	0.20
44	A"	803	778	0.07
45	A"	368	356	0.00
46	A"	262	253	0.05
47	A"	252	244	0.00
48	A"	233	225	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36724.3 cm^-1
Scaled (by 0.9692) Zero Point Vibrational Energy (zpe) 35593.2 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 MP2=FULL/aug-cc-pVDZ

A	B	C
0.25154	0.07778	0.07152

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

Geometric Data calculated at MP2=FULL/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.298	0.114	1.081
C2	0.298	0.114	-1.081
C3	-0.683	0.657	0.000
C4	0.916	-0.824	0.000
C5	-1.011	2.142	0.000
C6	0.298	-2.220	0.000
H7	1.007	0.901	1.384
H8	-0.126	-0.358	1.980
H9	1.007	0.901	-1.384
H10	-0.126	-0.358	-1.980
H11	-1.610	0.063	0.000
H12	2.014	-0.896	0.000
H13	-0.083	2.738	0.000
H14	-0.802	-2.163	0.000
H15	-1.595	2.422	-0.891
H16	-1.595	2.422	0.891
H17	0.607	-2.788	-0.892
H18	0.607	-2.788	0.892

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1610	1.5571	1.5582	2.6449	2.5720	1.1020	1.1013	2.6828	3.1260	2.1938	2.2653	2.8632	2.7503	3.5776	2.9913	3.5225	2.9245
C2	2.1610		1.5571	1.5582	2.6449	2.5720	2.6828	3.1260	1.1020	1.1013	2.1938	2.2653	2.8632	2.7503	2.9913	3.5776	2.9245	3.5225
C3	1.5571	1.5571		2.1790	1.5209	3.0399	2.1977	2.2941	2.1977	2.2941	1.1017	3.1120	2.1651	2.8232	2.1774	2.1774	3.7853	3.7853
C4	1.5582	1.5582	2.1790		3.5368	1.5266	2.2138	2.2855	2.2138	2.2855	2.6772	1.1009	3.6991	2.1783	4.1992	4.1992	2.1794	2.1794
C5	2.6449	2.6449	1.5209	3.5368		4.5545	2.7435	3.3103	2.7435	3.3103	2.1638	4.2873	1.1022	4.3108	1.1018	1.1018	5.2651	5.2651
C6	2.5720	2.5720	3.0399	1.5266	4.5545		3.4874	2.7508	3.4874	2.7508	2.9760	2.1674	4.9726	1.1018	5.0919	5.0919	1.1016	1.1016
H7	1.1020	2.6828	2.1977	2.2138	2.7435	3.4874		1.7962	2.7685	3.7671	3.0771	2.4822	2.5450	3.8186	3.7763	3.0539	4.3537	3.7438
H8	1.1013	3.1260	2.2941	2.2855	3.3103	2.7508	1.7962		3.7671	3.9606	2.5104	2.9651	3.6757	2.7633	4.2584	3.3279	3.8328	2.7613
H9	2.6828	1.1020	2.1977	2.2138	2.7435	3.4874	2.7685	3.7671		1.7962	3.0771	2.4822	2.5450	3.8186	3.0539	3.7763	3.7438	4.3537
H10	3.1260	1.1013	2.2941	2.2855	3.3103	2.7508	3.7671	3.9606	1.7962		2.5104	2.9651	3.6757	2.7633	3.3279	4.2584	2.7613	3.8328
H11	2.1938	2.1938	1.1017	2.6772	2.1638	2.9760	3.0771	2.5104	3.0771	2.5104		3.7493	3.0798	2.3688	2.5214	2.5214	3.7204	3.7204
H12	2.2653	2.2653	3.1120	1.1009	4.2873	2.1674	2.4822	2.9651	2.4822	2.9651	3.7493		4.1957	3.0884	4.9830	4.9830	2.5214	2.5214
H13	2.8632	2.8632	2.1651	3.6991	1.1022	4.9726	2.5450	3.6757	2.5450	3.6757	3.0798	4.1957		4.9536	1.7833	1.7833	5.6399	5.6399
H14	2.7503	2.7503	2.8232	2.1783	4.3108	1.1018	3.8186	2.7633	3.8186	2.7633	2.3688	3.0884	4.9536		4.7379	4.7379	1.7806	1.7806
H15	3.5776	2.9913	2.1774	4.1992	1.1018	5.0919	3.7763	4.2584	3.0539	3.3279	2.5214	4.9830	1.7833	4.7379		1.7823	5.6563	5.9307
H16	2.9913	3.5776	2.1774	4.1992	1.1018	5.0919	3.0539	3.3279	3.7763	4.2584	2.5214	4.9830	1.7833	4.7379	1.7823		5.9307	5.6563
H17	3.5225	2.9245	3.7853	2.1794	5.2651	1.1016	4.3537	3.8328	3.7438	2.7613	3.7204	2.5214	5.6399	1.7806	5.6563	5.9307		1.7840
H18	2.9245	3.5225	3.7853	2.1794	5.2651	1.1016	3.7438	2.7613	4.3537	3.8328	3.7204	2.5214	5.6399	1.7806	5.9307	5.6563	1.7840

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	87.880		C1	C3	C5	118.467
C1	C3	H11	110.019		C1	C4	C2	87.803
C1	C4	C6	112.967		C1	C4	H12	115.769
C2	C3	C5	118.467		C2	C3	H11	110.019
C2	C4	C6	112.967		C2	C4	H12	115.769
C3	C1	C4	88.762		C3	C1	H7	110.298
C3	C1	H8	118.283		C3	C2	C4	88.762
C3	C2	H9	110.298		C3	C2	H10	118.283
C3	C5	H13	110.242		C3	C5	H15	111.238
C3	C5	H16	111.238		C4	C1	H7	111.496
C4	C1	H8	117.456		C4	C2	H9	111.496
C4	C2	H10	117.456		C4	C6	H14	110.905
C4	C6	H17	111.007		C4	C6	H18	111.007
C5	C3	H11	110.165		C6	C4	H12	110.100
H7	C1	H8	109.216		H9	C2	H10	109.216
H13	C5	H15	108.019		H13	C5	H16	108.019
H14	C6	H17	107.823		H14	C6	H18	107.823
H15	C5	H16	107.959		H17	C6	H18	108.138

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability