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	-235.028240
Energy at 298.15K	-235.041829
Nuclear repulsion energy	254.803179

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'	3145	2995	66.95
2	A'	3130	2981	47.05
3	A'	3126	2977	22.88
4	A'	3117	2969	13.72
5	A'	3092	2944	25.17
6	A'	3074	2927	10.48
7	A'	3052	2906	26.76
8	A'	3046	2901	24.48
9	A'	1567	1492	1.61
10	A'	1553	1479	2.19
11	A'	1545	1471	6.02
12	A'	1533	1460	0.02
13	A'	1468	1398	1.93
14	A'	1454	1385	9.76
15	A'	1365	1300	5.99
16	A'	1348	1284	1.29
17	A'	1273	1213	0.82
18	A'	1241	1182	0.14
19	A'	1040	991	0.64
20	A'	1018	969	0.41
21	A'	979	933	0.35
22	A'	952	906	0.42
23	A'	903	860	0.43
24	A'	729	695	0.84
25	A'	620	590	1.16
26	A'	406	386	0.37
27	A'	360	343	0.01
28	A'	174	166	0.00
29	A"	3125	2976	62.24
30	A"	3122	2973	0.80
31	A"	3117	2969	8.12
32	A"	3069	2923	61.87
33	A"	1556	1482	5.88
34	A"	1535	1462	0.38
35	A"	1530	1457	2.79
36	A"	1317	1254	0.11
37	A"	1288	1227	0.46
38	A"	1261	1201	0.27
39	A"	1222	1164	2.10
40	A"	1113	1060	0.04
41	A"	1013	965	0.00
42	A"	969	922	1.77
43	A"	910	867	0.00
44	A"	813	774	0.18
45	A"	393	374	0.06
46	A"	306	291	0.02
47	A"	275	262	0.00
48	A"	236	225	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37238.7 cm^-1
Scaled (by 0.9523) Zero Point Vibrational Energy (zpe) 35462.4 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
0.16603	0.10323	0.09424

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	-0.101	0.402	0.000
C2	0.376	-1.723	0.000
C3	-0.101	-0.720	1.080
C4	-0.101	-0.720	-1.080
C5	1.213	1.185	0.000
C6	-1.294	1.350	0.000
H7	1.465	-1.846	0.000
H8	-0.081	-2.720	0.000
H9	0.535	-0.569	1.961
H10	0.535	-0.569	-1.961
H11	-1.120	-0.947	1.421
H12	-1.120	-0.947	-1.421
H13	2.082	0.514	0.000
H14	-2.239	0.791	0.000
H15	1.282	1.827	-0.889
H16	1.282	1.827	0.889
H17	-1.282	1.997	0.889
H18	-1.282	1.997	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1788	1.5573	1.5573	1.5293	1.5235	2.7405	3.1221	2.2794	2.2794	2.2088	2.2088	2.1858	2.1731	2.1756	2.1756	2.1741	2.1741
C2	2.1788		1.5493	1.5493	3.0264	3.4979	1.0964	1.0962	2.2815	2.2815	2.2043	2.2043	2.8134	3.6280	3.7703	3.7703	4.1690	4.1690
C3	1.5573	1.5493		2.1592	2.5535	2.6217	2.2110	2.2727	1.0980	3.1105	1.0984	2.7095	2.7300	2.8319	3.5036	2.9043	2.9685	3.5566
C4	1.5573	1.5493	2.1592		2.5535	2.6217	2.2110	2.2727	3.1105	1.0980	2.7095	1.0984	2.7300	2.8319	2.9043	3.5036	3.5566	2.9685
C5	1.5293	3.0264	2.5535	2.5535		2.5123	3.0415	4.1134	2.7168	2.7168	3.4652	3.4652	1.0979	3.4744	1.0988	1.0988	2.7700	2.7700
C6	1.5235	3.4979	2.6217	2.6217	2.5123		4.2226	4.2466	3.2980	3.2980	2.7068	2.7068	3.4779	1.0981	2.7669	2.7669	1.0992	1.0992
H7	2.7405	1.0964	2.2110	2.2110	3.0415	4.2226		1.7765	2.5185	2.5185	3.0841	3.0841	2.4390	4.5475	3.7832	3.7832	4.8070	4.8070
H8	3.1221	1.0962	2.2727	2.2727	4.1134	4.2466	1.7765		2.9754	2.9754	2.4976	2.4976	3.8903	4.1209	4.8289	4.8289	4.9475	4.9475
H9	2.2794	2.2815	1.0980	3.1105	2.7168	3.2980	2.5185	2.9754		3.9226	1.7825	3.7845	2.7221	3.6600	3.7976	2.7285	3.3223	4.2437
H10	2.2794	2.2815	3.1105	1.0980	2.7168	3.2980	2.5185	2.9754	3.9226		3.7845	1.7825	2.7221	3.6600	2.7285	3.7976	4.2437	3.3223
H11	2.2088	2.2043	1.0984	2.7095	3.4652	2.7068	3.0841	2.4976	1.7825	3.7845		2.8412	3.7955	2.5086	4.3362	3.7080	2.9965	3.7454
H12	2.2088	2.2043	2.7095	1.0984	3.4652	2.7068	3.0841	2.4976	3.7845	1.7825	2.8412		3.7955	2.5086	3.7080	4.3362	3.7454	2.9965
H13	2.1858	2.8134	2.7300	2.7300	1.0979	3.4779	2.4390	3.8903	2.7221	2.7221	3.7955	3.7955		4.3299	1.7758	1.7758	3.7821	3.7821
H14	2.1731	3.6280	2.8319	2.8319	3.4744	1.0981	4.5475	4.1209	3.6600	3.6600	2.5086	2.5086	4.3299		3.7768	3.7768	1.7777	1.7777
H15	2.1756	3.7703	3.5036	2.9043	1.0988	2.7669	3.7832	4.8289	3.7976	2.7285	4.3362	3.7080	1.7758	3.7768		1.7786	3.1250	2.5699
H16	2.1756	3.7703	2.9043	3.5036	1.0988	2.7669	3.7832	4.8289	2.7285	3.7976	3.7080	4.3362	1.7758	3.7768	1.7786		2.5699	3.1250
H17	2.1741	4.1690	2.9685	3.5566	2.7700	1.0992	4.8070	4.9475	3.3223	4.2437	2.9965	3.7454	3.7821	1.7777	3.1250	2.5699		1.7772
H18	2.1741	4.1690	3.5566	2.9685	2.7700	1.0992	4.8070	4.9475	4.2437	3.3223	3.7454	2.9965	3.7821	1.7777	2.5699	3.1250	1.7772

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.067		C1	C3	H9	117.229
C1	C3	H11	111.380		C1	C4	C2	89.067
C1	C4	H10	117.229		C1	C4	H12	111.380
C1	C5	H13	111.547		C1	C5	H15	110.679
C1	C5	H16	110.679		C1	C6	H14	110.937
C1	C6	H17	110.945		C1	C6	H18	110.945
C2	C3	H9	118.036		C2	C3	H11	111.583
C2	C4	H10	118.036		C2	C4	H12	111.583
C3	C1	C4	87.779		C3	C1	C5	111.640
C3	C1	C6	116.632		C3	C2	C4	88.346
C3	C2	H7	112.240		C3	C2	H8	117.400
C4	C1	C5	111.640		C4	C1	C6	116.632
C4	C2	H7	112.240		C4	C2	H8	117.400
C5	C1	C6	110.761		H7	C2	H8	108.236
H9	C3	H11	108.495		H10	C4	H12	108.495
H13	C5	H15	107.870		H13	C5	H16	107.870
H14	C6	H17	108.000		H14	C6	H18	108.000
H15	C5	H16	108.058		H17	C6	H18	107.881

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability