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

Vibrational Frequencies calculated at CCD/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at CCD/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at CCD/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G(2df,p)

	hartrees
Energy at 0K	-235.243461
Energy at 298.15K	-235.256956
HF Energy	-234.199173
Nuclear repulsion energy	249.901985

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/6-31G(2df,p)

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'	3171	3004	79.20
2	A'	3165	2998	17.37
3	A'	3161	2994	14.26
4	A'	3124	2959	18.87
5	A'	3113	2949	10.92
6	A'	3105	2941	4.18
7	A'	3085	2922	19.76
8	A'	3082	2919	20.40
9	A'	1538	1457	6.54
10	A'	1531	1450	0.73
11	A'	1529	1448	3.80
12	A'	1448	1371	7.54
13	A'	1446	1369	0.65
14	A'	1413	1339	0.63
15	A'	1397	1323	9.28
16	A'	1311	1241	1.47
17	A'	1277	1209	0.50
18	A'	1224	1160	0.21
19	A'	1164	1102	0.36
20	A'	1071	1015	0.33
21	A'	978	927	0.84
22	A'	972	921	0.75
23	A'	882	835	0.87
24	A'	823	779	0.81
25	A'	658	624	1.58
26	A'	435	412	0.06
27	A'	328	311	0.10
28	A'	116	110	0.01
29	A"	3167	2999	27.21
30	A"	3163	2996	11.34
31	A"	3162	2995	13.99
32	A"	3103	2939	50.05
33	A"	1533	1452	2.73
34	A"	1532	1451	0.27
35	A"	1508	1428	2.63
36	A"	1327	1257	0.68
37	A"	1302	1234	0.00
38	A"	1262	1195	0.09
39	A"	1165	1104	0.42
40	A"	1155	1094	0.03
41	A"	1012	959	2.76
42	A"	931	882	0.00
43	A"	924	875	0.03
44	A"	822	779	0.20
45	A"	374	354	0.00
46	A"	263	249	0.10
47	A"	252	239	0.00
48	A"	235	223	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37367.5 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 35394.5 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/6-31G(2df,p)

A	B	C
0.25634	0.07765	0.07113

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

Geometric Data calculated at CCD/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.273	0.098	1.081
C2	0.273	0.098	-1.081
C3	-0.669	0.690	0.000
C4	0.872	-0.844	0.000
C5	-0.918	2.189	0.000
C6	0.273	-2.245	0.000
H7	0.999	0.837	1.431
H8	-0.191	-0.375	1.949
H9	0.999	0.837	-1.431
H10	-0.191	-0.375	-1.949
H11	-1.625	0.158	0.000
H12	1.963	-0.910	0.000
H13	0.028	2.739	0.000
H14	-0.820	-2.207	0.000
H15	-1.484	2.496	-0.884
H16	-1.484	2.496	0.884
H17	0.588	-2.805	-0.885
H18	0.588	-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		2.1618	1.5518	1.5536	2.6388	2.5803	1.0931	1.0924	2.7172	3.1018	2.1854	2.2443	2.8640	2.7704	3.5638	2.9795	3.5197	2.9261
C2	2.1618		1.5518	1.5536	2.6388	2.5803	2.7172	3.1018	1.0931	1.0924	2.1854	2.2443	2.8640	2.7704	2.9795	3.5638	2.9261	3.5197
C3	1.5518	1.5518		2.1748	1.5199	3.0829	2.2030	2.2723	2.2030	2.2723	1.0935	3.0801	2.1640	2.9007	2.1693	2.1693	3.8180	3.8180
C4	1.5536	1.5536	2.1748		3.5224	1.5240	2.2111	2.2693	2.2111	2.2693	2.6910	1.0921	3.6807	2.1730	4.1818	4.1818	2.1701	2.1701
C5	2.6388	2.6388	1.5199	3.5224		4.5919	2.7483	3.3024	2.7483	3.3024	2.1505	4.2315	1.0938	4.3973	1.0936	1.0936	5.2908	5.2908
C6	2.5803	2.5803	3.0829	1.5240	4.5919		3.4747	2.7409	3.4747	2.7409	3.0629	2.1531	4.9898	1.0941	5.1329	5.1329	1.0933	1.0933
H7	1.0931	2.7172	2.2030	2.2111	2.7483	3.4747		1.7752	2.8627	3.7831	3.0648	2.4554	2.5707	3.8235	3.7787	3.0358	4.3353	3.7051
H8	1.0924	3.1018	2.2723	2.2693	3.3024	2.7409	1.7752		3.7831	3.8987	2.4783	2.9533	3.6800	2.7479	4.2360	3.3240	3.8136	2.7644
H9	2.7172	1.0931	2.2030	2.2111	2.7483	3.4747	2.8627	3.7831		1.7752	3.0648	2.4554	2.5707	3.8235	3.0358	3.7787	3.7051	4.3353
H10	3.1018	1.0924	2.2723	2.2693	3.3024	2.7409	3.7831	3.8987	1.7752		2.4783	2.9533	3.6800	2.7479	3.3240	4.2360	2.7644	3.8136
H11	2.1854	2.1854	1.0935	2.6910	2.1505	3.0629	3.0648	2.4783	3.0648	2.4783		3.7432	3.0641	2.4984	2.5029	2.5029	3.8026	3.8026
H12	2.2443	2.2443	3.0801	1.0921	4.2315	2.1531	2.4554	2.9533	2.4554	2.9533	3.7432		4.1299	3.0698	4.9255	4.9255	2.5026	2.5026
H13	2.8640	2.8640	2.1640	3.6807	1.0938	4.9898	2.5707	3.6800	2.5707	3.6800	3.0641	4.1299		5.0175	1.7683	1.7683	5.6414	5.6414
H14	2.7704	2.7704	2.9007	2.1730	4.3973	1.0941	3.8235	2.7479	3.8235	2.7479	2.4984	3.0698	5.0175		4.8307	4.8307	1.7671	1.7671
H15	3.5638	2.9795	2.1693	4.1818	1.0936	5.1329	3.7787	4.2360	3.0358	3.3240	2.5029	4.9255	1.7683	4.8307		1.7684	5.6910	5.9597
H16	2.9795	3.5638	2.1693	4.1818	1.0936	5.1329	3.0358	3.3240	3.7787	4.2360	2.5029	4.9255	1.7683	4.8307	1.7684		5.9597	5.6910
H17	3.5197	2.9261	3.8180	2.1701	5.2908	1.0933	4.3353	3.8136	3.7051	2.7644	3.8026	2.5026	5.6414	1.7671	5.6910	5.9597		1.7702
H18	2.9261	3.5197	3.8180	2.1701	5.2908	1.0933	3.7051	2.7644	4.3353	3.8136	3.8026	2.5026	5.6414	1.7671	5.9597	5.6910	1.7702

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.300		C1	C3	C5	118.419
C1	C3	H11	110.210		C1	C4	C2	88.168
C1	C4	C6	113.942		C1	C4	H12	114.931
C2	C3	C5	118.419		C2	C3	H11	110.210
C2	C4	C6	113.942		C2	C4	H12	114.931
C3	C1	C4	88.908		C3	C1	H7	111.624
C3	C1	H8	117.440		C3	C2	C4	88.908
C3	C2	H9	111.624		C3	C2	H10	117.440
C3	C5	H13	110.716		C3	C5	H15	111.158
C3	C5	H16	111.158		C4	C1	H7	112.148
C4	C1	H8	117.034		C4	C2	H9	112.148
C4	C2	H10	117.034		C4	C6	H14	111.131
C4	C6	H17	110.950		C4	C6	H18	110.950
C5	C3	H11	109.667		C6	C4	H12	109.669
H7	C1	H8	108.642		H9	C2	H10	108.642
H13	C5	H15	107.880		H13	C5	H16	107.880
H14	C6	H17	107.780		H14	C6	H18	107.780
H15	C5	H16	107.907		H17	C6	H18	108.108

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability