All results from a given calculation for C₄H₆(CH₃)₂ (1,1-dimethylcyclobutane)

Vibrational Frequencies calculated at CISD/6-31G*

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

Geometric Data calculated at CISD/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CISD/6-31G*

	hartrees
Energy at 0K	-234.865192
Energy at 298.15K	-234.878957
Nuclear repulsion energy	256.083545

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 CISD/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'	3248	3007	72.42
2	A'	3230	2990	49.35
3	A'	3227	2987	25.21
4	A'	3219	2980	12.58
5	A'	3194	2957	24.85
6	A'	3176	2940	12.50
7	A'	3152	2918	28.00
8	A'	3146	2912	25.60
9	A'	1619	1499	1.49
10	A'	1602	1483	2.29
11	A'	1593	1475	5.86
12	A'	1581	1464	0.02
13	A'	1520	1407	1.98
14	A'	1507	1395	9.86
15	A'	1417	1312	6.04
16	A'	1395	1291	0.95
17	A'	1317	1219	1.26
18	A'	1284	1189	0.21
19	A'	1073	994	0.57
20	A'	1050	972	0.46
21	A'	1011	936	0.38
22	A'	983	910	0.39
23	A'	929	860	0.44
24	A'	752	696	0.84
25	A'	638	591	1.16
26	A'	416	385	0.34
27	A'	368	341	0.01
28	A'	170	158	0.00
29	A"	3226	2987	57.90
30	A"	3223	2984	8.45
31	A"	3217	2979	7.57
32	A"	3171	2936	67.15
33	A"	1607	1487	5.86
34	A"	1585	1467	0.43
35	A"	1580	1463	2.96
36	A"	1371	1269	0.09
37	A"	1340	1241	0.49
38	A"	1306	1209	0.32
39	A"	1269	1175	2.09
40	A"	1153	1067	0.05
41	A"	1047	970	0.00
42	A"	1003	928	1.89
43	A"	943	873	0.00
44	A"	838	776	0.17
45	A"	406	376	0.06
46	A"	315	292	0.02
47	A"	286	264	0.00
48	A"	242	224	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38471.8 cm^-1
Scaled (by 0.9258) Zero Point Vibrational Energy (zpe) 35617.2 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 CISD/6-31G*

A	B	C
0.16758	0.10414	0.09505

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

Geometric Data calculated at CISD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.098	0.400	0.000
C2	0.363	-1.720	0.000
C3	-0.098	-0.716	1.075
C4	-0.098	-0.716	-1.075
C5	1.209	1.183	0.000
C6	-1.288	1.343	0.000
H7	1.442	-1.860	0.000
H8	-0.107	-2.700	0.000
H9	0.543	-0.570	1.944
H10	0.543	-0.570	-1.944
H11	-1.106	-0.935	1.424
H12	-1.106	-0.935	-1.424
H13	2.074	0.520	0.000
H14	-2.226	0.789	0.000
H15	1.278	1.820	-0.882
H16	1.278	1.820	0.882
H17	-1.277	1.986	0.881
H18	-1.277	1.986	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1694	1.5495	1.5495	1.5234	1.5183	2.7350	3.1006	2.2649	2.2649	2.1972	2.1972	2.1751	2.1636	2.1648	2.1648	2.1637	2.1637
C2	2.1694		1.5412	1.5412	3.0233	3.4793	1.0879	1.0877	2.2656	2.2656	2.1911	2.1911	2.8185	3.6054	3.7610	3.7610	4.1468	4.1468
C3	1.5495	1.5412		2.1497	2.5433	2.6097	2.1990	2.2569	1.0894	3.0894	1.0896	2.7032	2.7202	2.8197	3.4861	2.8914	2.9540	3.5378
C4	1.5495	1.5412	2.1497		2.5433	2.6097	2.1990	2.2569	3.0894	1.0894	2.7032	1.0896	2.7202	2.8197	2.8914	3.4861	3.5378	2.9540
C5	1.5234	3.0233	2.5433	2.5433		2.5021	3.0521	4.1003	2.7009	2.7009	3.4461	3.4461	1.0895	3.4578	1.0904	1.0904	2.7574	2.7574
C6	1.5183	3.4793	2.6097	2.6097	2.5021		4.2086	4.2123	3.2846	3.2846	2.6927	2.6927	3.4610	1.0896	2.7545	2.7545	1.0908	1.0908
H7	2.7350	1.0879	2.1990	2.1990	3.0521	4.2086		1.7621	2.5004	2.5004	3.0619	3.0619	2.4631	4.5248	3.7883	3.7883	4.7917	4.7917
H8	3.1006	1.0877	2.2569	2.2569	4.1003	4.2123	1.7621		2.9564	2.9564	2.4779	2.4779	3.8897	4.0826	4.8095	4.8095	4.9095	4.9095
H9	2.2649	2.2656	1.0894	3.0894	2.7009	3.2846	2.5004	2.9564		3.8877	1.7676	3.7673	2.7039	3.6459	3.7734	2.7165	3.3123	4.2220
H10	2.2649	2.2656	3.0894	1.0894	2.7009	3.2846	2.5004	2.9564	3.8877		3.7673	1.7676	2.7039	3.6459	2.7165	3.7734	4.2220	3.3123
H11	2.1972	2.1911	1.0896	2.7032	3.4461	2.6927	3.0619	2.4779	1.7676	3.7673		2.8470	3.7763	2.5009	4.3120	3.6838	2.9757	3.7248
H12	2.1972	2.1911	2.7032	1.0896	3.4461	2.6927	3.0619	2.4779	3.7673	1.7676	2.8470		3.7763	2.5009	3.6838	4.3120	3.7248	2.9757
H13	2.1751	2.8185	2.7202	2.7202	1.0895	3.4610	2.4631	3.8897	2.7039	2.7039	3.7763	3.7763		4.3085	1.7613	1.7613	3.7623	3.7623
H14	2.1636	3.6054	2.8197	2.8197	3.4578	1.0896	4.5248	4.0826	3.6459	3.6459	2.5009	2.5009	4.3085		3.7573	3.7573	1.7631	1.7631
H15	2.1648	3.7610	3.4861	2.8914	1.0904	2.7545	3.7883	4.8095	3.7734	2.7165	4.3120	3.6838	1.7613	3.7573		1.7643	3.1089	2.5603
H16	2.1648	3.7610	2.8914	3.4861	1.0904	2.7545	3.7883	4.8095	2.7165	3.7734	3.6838	4.3120	1.7613	3.7573	1.7643		2.5603	3.1089
H17	2.1637	4.1468	2.9540	3.5378	2.7574	1.0908	4.7917	4.9095	3.3123	4.2220	2.9757	3.7248	3.7623	1.7631	3.1089	2.5603		1.7629
H18	2.1637	4.1468	3.5378	2.9540	2.7574	1.0908	4.7917	4.9095	4.2220	3.3123	3.7248	2.9757	3.7623	1.7631	2.5603	3.1089	1.7629

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.160		C1	C3	H9	117.182
C1	C3	H11	111.538		C1	C4	C2	89.160
C1	C4	H10	117.182		C1	C4	H12	111.538
C1	C5	H13	111.621		C1	C5	H15	110.745
C1	C5	H16	110.745		C1	C6	H14	111.060
C1	C6	H17	110.991		C1	C6	H18	110.991
C2	C3	H9	117.890		C2	C3	H11	111.638
C2	C4	H10	117.890		C2	C4	H12	111.638
C3	C1	C4	87.846		C3	C1	C5	111.720
C3	C1	C6	116.572		C3	C2	C4	88.439
C3	C2	H7	112.379		C3	C2	H8	117.258
C4	C1	C5	111.720		C4	C1	C6	116.572
C4	C2	H7	112.379		C4	C2	H8	117.258
C5	C1	C6	110.691		H7	C2	H8	108.188
H9	C3	H11	108.426		H10	C4	H12	108.426
H13	C5	H15	107.793		H13	C5	H16	107.793
H14	C6	H17	107.918		H14	C6	H18	107.918
H15	C5	H16	107.998		H17	C6	H18	107.820

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability