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

Vibrational Frequencies calculated at MP2=FULL/3-21G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/3-21G*

	hartrees
Energy at 0K	-233.436240
Energy at 298.15K	-233.449840
Nuclear repulsion energy	252.773265

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/3-21G*

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'	3191	3025	41.76
2	A'	3162	2997	15.67
3	A'	3146	2983	33.99
4	A'	3138	2975	18.21
5	A'	3125	2962	18.37
6	A'	3101	2940	7.61
7	A'	3066	2906	20.65
8	A'	3062	2902	20.07
9	A'	1602	1519	4.29
10	A'	1593	1510	6.28
11	A'	1588	1506	0.65
12	A'	1572	1490	1.29
13	A'	1493	1415	2.04
14	A'	1475	1399	9.84
15	A'	1358	1288	5.20
16	A'	1322	1254	8.10
17	A'	1276	1210	0.70
18	A'	1236	1172	0.40
19	A'	1042	988	1.04
20	A'	1011	959	0.35
21	A'	972	921	0.14
22	A'	905	858	0.99
23	A'	902	855	0.52
24	A'	704	668	1.64
25	A'	609	577	1.12
26	A'	397	377	0.26
27	A'	360	341	0.08
28	A'	186	177	0.00
29	A"	3165	3001	12.93
30	A"	3138	2974	43.17
31	A"	3133	2970	0.39
32	A"	3098	2937	41.27
33	A"	1604	1520	6.83
34	A"	1586	1504	0.13
35	A"	1562	1481	3.23
36	A"	1320	1251	0.71
37	A"	1302	1234	0.00
38	A"	1272	1206	0.39
39	A"	1216	1153	4.62
40	A"	1136	1077	0.25
41	A"	1046	991	0.02
42	A"	903	856	1.39
43	A"	875	830	0.01
44	A"	808	766	0.25
45	A"	387	367	0.28
46	A"	306	290	0.01
47	A"	279	264	0.00
48	A"	245	232	0.07

Unscaled Zero Point Vibrational Energy (zpe) 37487.1 cm^-1
Scaled (by 0.948) Zero Point Vibrational Energy (zpe) 35537.8 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/3-21G*

A	B	C
0.16285	0.10138	0.09283

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

Geometric Data calculated at MP2=FULL/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.110	0.415	0.000
C2	0.394	-1.740	0.000
C3	-0.110	-0.723	1.100
C4	-0.110	-0.723	-1.100
C5	1.228	1.177	0.000
C6	-1.305	1.373	0.000
H7	1.484	-1.820	0.000
H8	-0.054	-2.736	0.000
H9	0.521	-0.564	1.979
H10	0.521	-0.564	-1.979
H11	-1.135	-0.960	1.406
H12	-1.135	-0.960	-1.406
H13	2.074	0.479	0.000
H14	-2.245	0.809	0.000
H15	1.302	1.813	-0.891
H16	1.302	1.813	0.891
H17	-1.282	2.014	0.891
H18	-1.282	2.014	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2128	1.5828	1.5828	1.5398	1.5320	2.7448	3.1511	2.2957	2.2957	2.2178	2.2178	2.1848	2.1717	2.1774	2.1774	2.1736	2.1736
C2	2.2128		1.5800	1.5800	3.0336	3.5464	1.0927	1.0917	2.3052	2.3052	2.2185	2.2185	2.7836	3.6691	3.7736	3.7736	4.2063	4.2063
C3	1.5828	1.5800		2.1996	2.5710	2.6521	2.2251	2.2940	1.0933	3.1464	1.0956	2.7179	2.7250	2.8493	3.5197	2.9100	2.9851	3.5818
C4	1.5828	1.5800	2.1996		2.5710	2.6521	2.2251	2.2940	3.1464	1.0933	2.7179	1.0956	2.7250	2.8493	2.9100	3.5197	3.5818	2.9851
C5	1.5398	3.0336	2.5710	2.5710		2.5411	3.0076	4.1171	2.7285	2.7285	3.4825	3.4825	1.0961	3.4933	1.0973	1.0973	2.7923	2.7923
C6	1.5320	3.5464	2.6521	2.6521	2.5411		4.2395	4.2952	3.3167	3.3167	2.7297	2.7297	3.4953	1.0967	2.7900	2.7900	1.0974	1.0974
H7	2.7448	1.0927	2.2251	2.2251	3.0076	4.2395		1.7892	2.5337	2.5337	3.0939	3.0939	2.3741	4.5626	3.7449	3.7449	4.8106	4.8106
H8	3.1511	1.0917	2.2940	2.2940	4.1171	4.2952	1.7892		2.9937	2.9937	2.5098	2.5098	3.8554	4.1676	4.8291	4.8291	4.9861	4.9861
H9	2.2957	2.3052	1.0933	3.1464	2.7285	3.3167	2.5337	2.9937		3.9571	1.7959	3.7888	2.7232	3.6676	3.8070	2.7278	3.3285	4.2577
H10	2.2957	2.3052	3.1464	1.0933	2.7285	3.3167	2.5337	2.9937	3.9571		3.7888	1.7959	2.7232	3.6676	2.7278	3.8070	4.2577	3.3285
H11	2.2178	2.2185	1.0956	2.7179	3.4825	2.7297	3.0939	2.5098	1.7959	3.7888		2.8126	3.7876	2.5182	4.3479	3.7271	3.0220	3.7607
H12	2.2178	2.2185	2.7179	1.0956	3.4825	2.7297	3.0939	2.5098	3.7888	1.7959	2.8126		3.7876	2.5182	3.7271	4.3479	3.7607	3.0220
H13	2.1848	2.7836	2.7250	2.7250	1.0961	3.4953	2.3741	3.8554	2.7232	2.7232	3.7876	3.7876		4.3321	1.7798	1.7798	3.7963	3.7963
H14	2.1717	3.6691	2.8493	2.8493	3.4933	1.0967	4.5626	4.1676	3.6676	3.6676	2.5182	2.5182	4.3321		3.7929	3.7929	1.7813	1.7813
H15	2.1774	3.7736	3.5197	2.9100	1.0973	2.7900	3.7449	4.8291	3.8070	2.7278	4.3479	3.7271	1.7798	3.7929		1.7822	3.1453	2.5920
H16	2.1774	3.7736	2.9100	3.5197	1.0973	2.7900	3.7449	4.8291	2.7278	3.8070	3.7271	4.3479	1.7798	3.7929	1.7822		2.5920	3.1453
H17	2.1736	4.2063	2.9851	3.5818	2.7923	1.0974	4.8106	4.9861	3.3285	4.2577	3.0220	3.7607	3.7963	1.7813	3.1453	2.5920		1.7813
H18	2.1736	4.2063	3.5818	2.9851	2.7923	1.0974	4.8106	4.9861	4.2577	3.3285	3.7607	3.0220	3.7963	1.7813	2.5920	3.1453	1.7813

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.795		C1	C3	H9	116.973
C1	C3	H11	110.475		C1	C4	C2	88.795
C1	C4	H10	116.973		C1	C4	H12	110.475
C1	C5	H13	110.843		C1	C5	H15	110.189
C1	C5	H16	110.189		C1	C6	H14	110.316
C1	C6	H17	110.421		C1	C6	H18	110.421
C2	C3	H9	118.005		C2	C3	H11	110.721
C2	C4	H10	118.005		C2	C4	H12	110.721
C3	C1	C4	88.035		C3	C1	C5	110.841
C3	C1	C6	116.734		C3	C2	C4	88.226
C3	C2	H7	111.412		C3	C2	H8	117.143
C4	C1	C5	110.841		C4	C1	C6	116.734
C4	C2	H7	111.412		C4	C2	H8	117.143
C5	C1	C6	111.627		H7	C2	H8	109.986
H9	C3	H11	110.257		H10	C4	H12	110.257
H13	C5	H15	108.479		H13	C5	H16	108.479
H14	C6	H17	108.558		H14	C6	H18	108.558
H15	C5	H16	108.601		H17	C6	H18	108.507

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability