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

Vibrational Frequencies calculated at QCISD/6-31G

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

Geometric Data calculated at QCISD/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/6-31G

	hartrees
Energy at 0K	-234.694304
Energy at 298.15K	-234.707824
Nuclear repulsion energy	251.729081

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 QCISD/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'	3099	2986	74.41
2	A'	3074	2962	23.25
3	A'	3070	2958	51.84
4	A'	3063	2952	15.78
5	A'	3041	2930	22.77
6	A'	3023	2913	13.67
7	A'	2994	2885	29.77
8	A'	2988	2879	29.93
9	A'	1559	1502	3.33
10	A'	1552	1495	1.55
11	A'	1548	1492	6.12
12	A'	1538	1482	0.04
13	A'	1471	1417	1.79
14	A'	1453	1401	8.89
15	A'	1346	1297	4.88
16	A'	1319	1271	3.30
17	A'	1271	1224	0.99
18	A'	1233	1188	0.12
19	A'	1029	991	0.71
20	A'	1001	965	0.08
21	A'	971	935	0.29
22	A'	920	887	0.73
23	A'	896	863	0.44
24	A'	716	690	1.06
25	A'	614	592	0.90
26	A'	404	389	0.35
27	A'	358	345	0.02
28	A'	167	161	0.01
29	A"	3077	2965	25.73
30	A"	3065	2954	49.98
31	A"	3058	2947	8.14
32	A"	3018	2909	56.65
33	A"	1555	1498	5.50
34	A"	1539	1483	0.41
35	A"	1532	1476	3.44
36	A"	1309	1261	0.17
37	A"	1290	1243	0.11
38	A"	1258	1212	0.62
39	A"	1208	1164	2.75
40	A"	1109	1069	0.08
41	A"	1017	980	0.01
42	A"	928	894	1.90
43	A"	875	843	0.07
44	A"	809	780	0.03
45	A"	392	377	0.09
46	A"	302	291	0.01
47	A"	261	252	0.00
48	A"	228	220	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36770.8 cm^-1
Scaled (by 0.9636) Zero Point Vibrational Energy (zpe) 35432.3 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 QCISD/6-31G

A	B	C
0.16171	0.10045	0.09192

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

Geometric Data calculated at QCISD/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.099	0.414	0.000
C2	0.365	-1.755	0.000
C3	-0.099	-0.727	1.099
C4	-0.099	-0.727	-1.099
C5	1.232	1.202	0.000
C6	-1.308	1.366	0.000
H7	1.457	-1.899	0.000
H8	-0.118	-2.743	0.000
H9	0.554	-0.577	1.974
H10	0.554	-0.577	-1.974
H11	-1.122	-0.942	1.453
H12	-1.122	-0.942	-1.453
H13	2.099	0.519	0.000
H14	-2.253	0.795	0.000
H15	1.301	1.845	-0.895
H16	1.301	1.845	0.895
H17	-1.297	2.015	0.895
H18	-1.297	2.015	-0.895

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2173	1.5839	1.5839	1.5468	1.5393	2.7875	3.1573	2.3032	2.3032	2.2350	2.2350	2.2008	2.1876	2.1936	2.1936	2.1910	2.1910
C2	2.2173		1.5747	1.5747	3.0812	3.5410	1.1018	1.1005	2.3061	2.3061	2.2322	2.2322	2.8598	3.6544	3.8260	3.8260	4.2158	4.2158
C3	1.5839	1.5747		2.1983	2.5884	2.6554	2.2369	2.2969	1.1020	3.1452	1.1038	2.7579	2.7555	2.8574	3.5432	2.9356	2.9992	3.5956
C4	1.5839	1.5747	2.1983		2.5884	2.6554	2.2369	2.2969	3.1452	1.1020	2.7579	1.1038	2.7555	2.8574	2.9356	3.5432	3.5956	2.9992
C5	1.5468	3.0812	2.5884	2.5884		2.5452	3.1093	4.1701	2.7424	2.7424	3.4998	3.4998	1.1040	3.5086	1.1047	1.1047	2.8030	2.8030
C6	1.5393	3.5410	2.6554	2.6554	2.5452		4.2789	4.2787	3.3380	3.3380	2.7337	2.7337	3.5111	1.1042	2.7999	2.7999	1.1052	1.1052
H7	2.7875	1.1018	2.2369	2.2369	3.1093	4.2789		1.7872	2.5413	2.5413	3.1113	3.1113	2.5021	4.5852	3.8532	3.8532	4.8689	4.8689
H8	3.1573	1.1005	2.2969	2.2969	4.1701	4.2787	1.7872		3.0068	3.0068	2.5230	2.5230	3.9449	4.1329	4.8861	4.8861	4.9835	4.9835
H9	2.3032	2.3061	1.1020	3.1452	2.7424	3.3380	2.5413	3.0068		3.9476	1.7932	3.8323	2.7358	3.6962	3.8287	2.7549	3.3635	4.2868
H10	2.3032	2.3061	3.1452	1.1020	2.7424	3.3380	2.5413	3.0068	3.9476		3.8323	1.7932	2.7358	3.6962	2.7549	3.8287	4.2868	3.3635
H11	2.2350	2.2322	1.1038	2.7579	3.4998	2.7337	3.1113	2.5230	1.7932	3.8323		2.9057	3.8241	2.5312	4.3767	3.7352	3.0142	3.7795
H12	2.2350	2.2322	2.7579	1.1038	3.4998	2.7337	3.1113	2.5230	3.8323	1.7932	2.9057		3.8241	2.5312	3.7352	4.3767	3.7795	3.0142
H13	2.2008	2.8598	2.7555	2.7555	1.1040	3.5111	2.5021	3.9449	2.7358	2.7358	3.8241	3.8241		4.3611	1.7881	1.7881	3.8175	3.8175
H14	2.1876	3.6544	2.8574	2.8574	3.5086	1.1042	4.5852	4.1329	3.6962	3.6962	2.5312	2.5312	4.3611		3.8128	3.8128	1.7896	1.7896
H15	2.1936	3.8260	3.5432	2.9356	1.1047	2.7999	3.8532	4.8861	3.8287	2.7549	4.3767	3.7352	1.7881	3.8128		1.7908	3.1598	2.6038
H16	2.1936	3.8260	2.9356	3.5432	1.1047	2.7999	3.8532	4.8861	2.7549	3.8287	3.7352	4.3767	1.7881	3.8128	1.7908		2.6038	3.1598
H17	2.1910	4.2158	2.9992	3.5956	2.8030	1.1052	4.8689	4.9835	3.3635	4.2868	3.0142	3.7795	3.8175	1.7896	3.1598	2.6038		1.7894
H18	2.1910	4.2158	3.5956	2.9992	2.8030	1.1052	4.8689	4.9835	4.2868	3.3635	3.7795	3.0142	3.8175	1.7896	2.6038	3.1598	1.7894

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.175		C1	C3	H9	116.941
C1	C3	H11	111.263		C1	C4	C2	89.175
C1	C4	H10	116.941		C1	C4	H12	111.263
C1	C5	H13	111.148		C1	C5	H15	110.538
C1	C5	H16	110.538		C1	C6	H14	110.618
C1	C6	H17	110.824		C1	C6	H18	110.824
C2	C3	H9	117.904		C2	C3	H11	111.690
C2	C4	H10	117.904		C2	C4	H12	111.690
C3	C1	C4	87.885		C3	C1	C5	111.530
C3	C1	C6	116.463		C3	C2	C4	88.536
C3	C2	H7	112.183		C3	C2	H8	117.215
C4	C1	C5	111.530		C4	C1	C6	116.463
C4	C2	H7	112.183		C4	C2	H8	117.215
C5	C1	C6	111.121		H7	C2	H8	108.487
H9	C3	H11	108.767		H10	C4	H12	108.767
H13	C5	H15	108.111		H13	C5	H16	108.111
H14	C6	H17	108.187		H14	C6	H18	108.187
H15	C5	H16	108.294		H17	C6	H18	108.098

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability