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

Vibrational Frequencies calculated at MP2/SDD

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

Geometric Data calculated at MP2/SDD

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/SDD

	hartrees
Energy at 0K	-234.624573
Energy at 298.15K	-234.638012
Nuclear repulsion energy	250.472965

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/SDD

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'	3143	3034	77.72
2	A'	3111	3003	39.83
3	A'	3105	2997	58.33
4	A'	3099	2992	7.54
5	A'	3067	2960	41.06
6	A'	3043	2937	10.67
7	A'	3001	2897	34.83
8	A'	2997	2893	40.30
9	A'	1542	1488	7.09
10	A'	1534	1481	0.03
11	A'	1530	1477	9.60
12	A'	1518	1465	0.03
13	A'	1453	1403	4.84
14	A'	1437	1387	15.02
15	A'	1339	1293	8.59
16	A'	1319	1273	7.04
17	A'	1268	1224	1.50
18	A'	1232	1189	0.25
19	A'	1028	993	0.95
20	A'	994	960	0.16
21	A'	965	932	0.47
22	A'	922	890	1.59
23	A'	892	861	0.81
24	A'	720	695	2.39
25	A'	606	585	1.08
26	A'	401	387	0.33
27	A'	351	338	0.01
28	A'	176	170	0.00
29	A"	3113	3005	18.01
30	A"	3101	2994	58.22
31	A"	3094	2987	10.48
32	A"	3040	2934	83.01
33	A"	1540	1487	9.85
34	A"	1523	1471	0.62
35	A"	1515	1462	6.47
36	A"	1306	1261	0.39
37	A"	1282	1237	0.04
38	A"	1248	1204	1.59
39	A"	1201	1159	5.09
40	A"	1101	1062	0.06
41	A"	1006	971	0.01
42	A"	930	898	3.27
43	A"	883	852	0.25
44	A"	818	790	0.02
45	A"	387	374	0.19
46	A"	299	288	0.01
47	A"	252	243	0.02
48	A"	204	196	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36815.6 cm^-1
Scaled (by 0.9653) Zero Point Vibrational Energy (zpe) 35538.1 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/SDD

A	B	C
0.16005	0.09940	0.09101

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

Geometric Data calculated at MP2/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.103	0.414	0.000
C2	0.377	-1.763	0.000
C3	-0.103	-0.729	1.107
C4	-0.103	-0.729	-1.107
C5	1.237	1.203	0.000
C6	-1.316	1.378	0.000
H7	1.473	-1.889	0.000
H8	-0.106	-2.756	0.000
H9	0.555	-0.576	1.983
H10	0.555	-0.576	-1.983
H11	-1.130	-0.956	1.451
H12	-1.130	-0.956	-1.451
H13	2.103	0.514	0.000
H14	-2.264	0.809	0.000
H15	1.308	1.846	-0.898
H16	1.308	1.846	0.898
H17	-1.301	2.027	0.897
H18	-1.301	2.027	-0.897

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2295	1.5919	1.5919	1.5557	1.5488	2.7913	3.1698	2.3121	2.3121	2.2445	2.2445	2.2088	2.1964	2.2024	2.2024	2.2005	2.2005
C2	2.2295		1.5891	1.5891	3.0885	3.5680	1.1037	1.1035	2.3176	2.3176	2.2419	2.2419	2.8578	3.6861	3.8344	3.8344	4.2411	4.2411
C3	1.5919	1.5891		2.2149	2.5997	2.6716	2.2488	2.3091	1.1058	3.1632	1.1061	2.7661	2.7644	2.8742	3.5567	2.9447	3.0130	3.6129
C4	1.5919	1.5891	2.2149		2.5997	2.6716	2.2488	2.3091	3.1632	1.1058	2.7661	1.1061	2.7644	2.8742	2.9447	3.5567	3.6129	3.0130
C5	1.5557	3.0885	2.5997	2.5997		2.5592	3.1013	4.1802	2.7502	2.7502	3.5176	3.5176	1.1062	3.5237	1.1071	1.1071	2.8161	2.8161
C6	1.5488	3.5680	2.6716	2.6716	2.5592		4.2957	4.3071	3.3540	3.3540	2.7549	2.7549	3.5263	1.1061	2.8127	2.8127	1.1076	1.1076
H7	2.7913	1.1037	2.2488	2.2488	3.1013	4.2957		1.8007	2.5492	2.5492	3.1227	3.1227	2.4848	4.6093	3.8458	3.8458	4.8828	4.8828
H8	3.1698	1.1035	2.3091	2.3091	4.1802	4.3071	1.8007		3.0194	3.0194	2.5282	2.5282	3.9460	4.1669	4.8974	4.8974	5.0110	5.0110
H9	2.3121	2.3176	1.1058	3.1632	2.7502	3.3540	2.5492	3.0194		3.9655	1.8070	3.8437	2.7419	3.7142	3.8389	2.7593	3.3767	4.3033
H10	2.3121	2.3176	3.1632	1.1058	2.7502	3.3540	2.5492	3.0194	3.9655		3.8437	1.8070	2.7419	3.7142	2.7593	3.8389	4.3033	3.3767
H11	2.2445	2.2419	1.1061	2.7661	3.5176	2.7549	3.1227	2.5282	1.8070	3.8437		2.9022	3.8368	2.5510	4.3954	3.7558	3.0394	3.8008
H12	2.2445	2.2419	2.7661	1.1061	3.5176	2.7549	3.1227	2.5282	3.8437	1.8070	2.9022		3.8368	2.5510	3.7558	4.3954	3.8008	3.0394
H13	2.2088	2.8578	2.7644	2.7644	1.1062	3.5263	2.4848	3.9460	2.7419	2.7419	3.8368	3.8368		4.3771	1.7925	1.7925	3.8321	3.8321
H14	2.1964	3.6861	2.8742	2.8742	3.5237	1.1061	4.6093	4.1669	3.7142	3.7142	2.5510	2.5510	4.3771		3.8269	3.8269	1.7935	1.7935
H15	2.2024	3.8344	3.5567	2.9447	1.1071	2.8127	3.8458	4.8974	3.8389	2.7593	4.3954	3.7558	1.7925	3.8269		1.7964	3.1728	2.6159
H16	2.2024	3.8344	2.9447	3.5567	1.1071	2.8127	3.8458	4.8974	2.7593	3.8389	3.7558	4.3954	1.7925	3.8269	1.7964		2.6159	3.1728
H17	2.2005	4.2411	3.0130	3.6129	2.8161	1.1076	4.8828	5.0110	3.3767	4.3033	3.0394	3.8008	3.8321	1.7935	3.1728	2.6159		1.7946
H18	2.2005	4.2411	3.6129	3.0130	2.8161	1.1076	4.8828	5.0110	4.3033	3.3767	3.8008	3.0394	3.8321	1.7935	2.6159	3.1728	1.7946

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.997		C1	C3	H9	116.824
C1	C3	H11	111.321		C1	C4	C2	88.997
C1	C4	H10	116.824		C1	C4	H12	111.321
C1	C5	H13	111.025		C1	C5	H15	110.475
C1	C5	H16	110.475		C1	C6	H14	110.538
C1	C6	H17	110.770		C1	C6	H18	110.770
C2	C3	H9	117.510		C2	C3	H11	111.306
C2	C4	H10	117.510		C2	C4	H12	111.306
C3	C1	C4	88.160		C3	C1	C5	111.362
C3	C1	C6	116.554		C3	C2	C4	88.354
C3	C2	H7	111.994		C3	C2	H8	116.940
C4	C1	C5	111.362		C4	C1	C6	116.554
C4	C2	H7	111.994		C4	C2	H8	116.940
C5	C1	C6	111.047		H7	C2	H8	109.345
H9	C3	H11	109.562		H10	C4	H12	109.562
H13	C5	H15	108.167		H13	C5	H16	108.167
H14	C6	H17	108.227		H14	C6	H18	108.227
H15	C5	H16	108.443		H17	C6	H18	108.214

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability