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

Vibrational Frequencies calculated at MP2=FULL/6-311G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G*

	hartrees
Energy at 0K	-235.158378
Energy at 298.15K	-235.172003
Nuclear repulsion energy	255.726695

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/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'	3177	3009	54.24
2	A'	3156	2989	38.84
3	A'	3152	2985	26.24
4	A'	3144	2978	14.05
5	A'	3111	2946	31.85
6	A'	3086	2922	6.47
7	A'	3061	2899	27.84
8	A'	3056	2894	25.79
9	A'	1552	1470	3.39
10	A'	1540	1459	3.75
11	A'	1531	1450	9.91
12	A'	1516	1436	0.09
13	A'	1448	1372	4.97
14	A'	1434	1358	17.63
15	A'	1347	1276	5.29
16	A'	1333	1262	6.05
17	A'	1257	1191	0.52
18	A'	1229	1164	0.23
19	A'	1040	985	0.78
20	A'	1015	962	0.77
21	A'	977	925	0.41
22	A'	951	901	0.68
23	A'	896	848	0.37
24	A'	724	686	1.13
25	A'	611	579	1.55
26	A'	405	384	0.46
27	A'	360	341	0.01
28	A'	191	181	0.00
29	A"	3149	2983	32.03
30	A"	3147	2980	24.40
31	A"	3142	2975	7.37
32	A"	3082	2919	68.65
33	A"	1543	1462	10.82
34	A"	1518	1438	0.71
35	A"	1511	1432	6.70
36	A"	1293	1225	1.07
37	A"	1271	1204	0.14
38	A"	1242	1176	0.02
39	A"	1205	1142	3.07
40	A"	1105	1046	0.06
41	A"	1006	953	0.01
42	A"	965	914	2.57
43	A"	907	859	0.01
44	A"	806	763	0.31
45	A"	389	368	0.05
46	A"	307	291	0.02
47	A"	279	264	0.00
48	A"	236	223	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37199.6 cm^-1
Scaled (by 0.9471) Zero Point Vibrational Energy (zpe) 35231.7 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/6-311G*

A	B	C
0.16734	0.10409	0.09496

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

Geometric Data calculated at MP2=FULL/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.108	0.402	0.000
C2	0.398	-1.710	0.000
C3	-0.108	-0.719	1.075
C4	-0.108	-0.719	-1.075
C5	1.207	1.171	0.000
C6	-1.291	1.351	0.000
H7	1.486	-1.798	0.000
H8	-0.031	-2.715	0.000
H9	0.509	-0.560	1.965
H10	0.509	-0.560	-1.965
H11	-1.128	-0.961	1.390
H12	-1.128	-0.961	-1.390
H13	2.068	0.497	0.000
H14	-2.234	0.796	0.000
H15	1.280	1.810	-0.886
H16	1.280	1.810	0.886
H17	-1.278	1.995	0.885
H18	-1.278	1.995	-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		2.1716	1.5536	1.5536	1.5230	1.5171	2.7164	3.1175	2.2735	2.2735	2.1977	2.1977	2.1780	2.1629	2.1668	2.1668	2.1662	2.1662
C2	2.1716		1.5467	1.5467	2.9925	3.4958	1.0920	1.0924	2.2799	2.2799	2.1954	2.1954	2.7679	3.6340	3.7358	3.7358	4.1618	4.1618
C3	1.5536	1.5467		2.1503	2.5412	2.6159	2.2042	2.2677	1.0946	3.1066	1.0947	2.6786	2.7147	2.8240	3.4889	2.8916	2.9624	3.5474
C4	1.5536	1.5467	2.1503		2.5412	2.6159	2.2042	2.2677	3.1066	1.0946	2.6786	1.0947	2.7147	2.8240	2.8916	3.4889	3.5474	2.9624
C5	1.5230	2.9925	2.5412	2.5412		2.5048	2.9819	4.0782	2.7105	2.7105	3.4537	3.4537	1.0938	3.4616	1.0951	1.0951	2.7636	2.7636
C6	1.5171	3.4958	2.6159	2.6159	2.5048		4.1984	4.2560	3.2795	3.2795	2.7020	2.7020	3.4665	1.0940	2.7587	2.7587	1.0954	1.0954
H7	2.7164	1.0920	2.2042	2.2042	2.9819	4.1984		1.7729	2.5199	2.5199	3.0765	3.0765	2.3673	4.5352	3.7209	3.7209	4.7761	4.7761
H8	3.1175	1.0924	2.2677	2.2677	4.0782	4.2560	1.7729		2.9660	2.9660	2.4919	2.4919	3.8369	4.1444	4.7937	4.7937	4.9519	4.9519
H9	2.2735	2.2799	1.0946	3.1066	2.7105	3.2795	2.5199	2.9660		3.9309	1.7809	3.7546	2.7224	3.6369	3.7874	2.7163	3.2999	4.2250
H10	2.2735	2.2799	3.1066	1.0946	2.7105	3.2795	2.5199	2.9660	3.9309		3.7546	1.7809	2.7224	3.6369	2.7163	3.7874	4.2250	3.2999
H11	2.1977	2.1954	1.0947	2.6786	3.4537	2.7020	3.0765	2.4919	1.7809	3.7546		2.7794	3.7779	2.4982	4.3195	3.7058	3.0027	3.7334
H12	2.1977	2.1954	2.6786	1.0947	3.4537	2.7020	3.0765	2.4919	3.7546	1.7809	2.7794		3.7779	2.4982	3.7058	4.3195	3.7334	3.0027
H13	2.1780	2.7679	2.7147	2.7147	1.0938	3.4665	2.3673	3.8369	2.7224	2.7224	3.7779	3.7779		4.3130	1.7695	1.7695	3.7717	3.7717
H14	2.1629	3.6340	2.8240	2.8240	3.4616	1.0940	4.5352	4.1444	3.6369	3.6369	2.4982	2.4982	4.3130		3.7639	3.7639	1.7714	1.7714
H15	2.1668	3.7358	3.4889	2.8916	1.0951	2.7587	3.7209	4.7937	3.7874	2.7163	4.3195	3.7058	1.7695	3.7639		1.7722	3.1172	2.5649
H16	2.1668	3.7358	2.8916	3.4889	1.0951	2.7587	3.7209	4.7937	2.7163	3.7874	3.7058	4.3195	1.7695	3.7639	1.7722		2.5649	3.1172
H17	2.1662	4.1618	2.9624	3.5474	2.7636	1.0954	4.7761	4.9519	3.2999	4.2250	3.0027	3.7334	3.7717	1.7714	3.1172	2.5649		1.7710
H18	2.1662	4.1618	3.5474	2.9624	2.7636	1.0954	4.7761	4.9519	4.2250	3.2999	3.7334	3.0027	3.7717	1.7714	2.5649	3.1172	1.7710

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.925		C1	C3	H9	117.243
C1	C3	H11	110.979		C1	C4	C2	88.925
C1	C4	H10	117.243		C1	C4	H12	110.979
C1	C5	H13	111.621		C1	C5	H15	110.649
C1	C5	H16	110.649		C1	C6	H14	110.819
C1	C6	H17	110.998		C1	C6	H18	110.998
C2	C3	H9	118.338		C2	C3	H11	111.283
C2	C4	H10	118.338		C2	C4	H12	111.283
C3	C1	C4	87.585		C3	C1	C5	111.377
C3	C1	C6	116.834		C3	C2	C4	88.072
C3	C2	H7	112.151		C3	C2	H8	117.432
C4	C1	C5	111.377		C4	C1	C6	116.834
C4	C2	H7	112.151		C4	C2	H8	117.432
C5	C1	C6	110.965		H7	C2	H8	108.513
H9	C3	H11	108.868		H10	C4	H12	108.868
H13	C5	H15	107.877		H13	C5	H16	107.877
H14	C6	H17	108.013		H14	C6	H18	108.013
H15	C5	H16	108.030		H17	C6	H18	107.868

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability