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

Vibrational Frequencies calculated at CID/6-31G*

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

Geometric Data calculated at CID/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/6-31G*

	hartrees
Energy at 0K	-234.862447
Energy at 298.15K	-234.876215
Nuclear repulsion energy	256.124893

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 CID/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'	3252	3004	70.69
2	A'	3234	2987	48.27
3	A'	3231	2984	24.41
4	A'	3223	2977	12.42
5	A'	3197	2953	25.05
6	A'	3179	2937	11.91
7	A'	3155	2914	27.40
8	A'	3149	2909	25.23
9	A'	1619	1496	1.54
10	A'	1603	1481	2.37
11	A'	1594	1472	5.94
12	A'	1582	1461	0.02
13	A'	1520	1404	2.07
14	A'	1508	1393	10.15
15	A'	1419	1311	6.14
16	A'	1396	1289	0.92
17	A'	1318	1218	1.20
18	A'	1285	1187	0.21
19	A'	1074	992	0.59
20	A'	1051	971	0.48
21	A'	1012	934	0.40
22	A'	984	909	0.41
23	A'	930	859	0.44
24	A'	753	695	0.86
25	A'	639	590	1.18
26	A'	417	385	0.34
27	A'	369	340	0.01
28	A'	170	157	0.00
29	A"	3230	2984	57.15
30	A"	3227	2981	7.44
31	A"	3221	2976	7.53
32	A"	3175	2932	66.07
33	A"	1607	1485	5.93
34	A"	1585	1464	0.49
35	A"	1581	1460	3.10
36	A"	1372	1267	0.10
37	A"	1341	1239	0.51
38	A"	1307	1207	0.34
39	A"	1270	1173	2.11
40	A"	1153	1065	0.05
41	A"	1048	968	0.00
42	A"	1004	927	1.92
43	A"	945	873	0.00
44	A"	839	775	0.18
45	A"	406	375	0.07
46	A"	316	292	0.02
47	A"	286	264	0.00
48	A"	242	223	0.02

Unscaled Zero Point Vibrational Energy (zpe) 38506.3 cm^-1
Scaled (by 0.9237) Zero Point Vibrational Energy (zpe) 35568.3 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 CID/6-31G*

A	B	C
0.16763	0.10417	0.09508

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

Geometric Data calculated at CID/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.098	0.400	0.000
C2	0.362	-1.720	0.000
C3	-0.098	-0.716	1.075
C4	-0.098	-0.716	-1.075
C5	1.209	1.183	0.000
C6	-1.288	1.343	0.000
H7	1.441	-1.861	0.000
H8	-0.109	-2.700	0.000
H9	0.543	-0.570	1.943
H10	0.543	-0.570	-1.943
H11	-1.106	-0.935	1.424
H12	-1.106	-0.935	-1.424
H13	2.074	0.520	0.000
H14	-2.226	0.789	0.000
H15	1.277	1.820	-0.882
H16	1.277	1.820	0.882
H17	-1.277	1.985	0.881
H18	-1.277	1.985	-0.881

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1690	1.5491	1.5491	1.5232	1.5181	2.7350	3.0999	2.2644	2.2644	2.1967	2.1967	2.1747	2.1632	2.1645	2.1645	2.1633	2.1633
C2	2.1690		1.5409	1.5409	3.0234	3.4785	1.0877	1.0875	2.2652	2.2652	2.1908	2.1908	2.8189	3.6042	3.7608	3.7608	4.1460	4.1460
C3	1.5491	1.5409		2.1493	2.5430	2.6092	2.1986	2.2565	1.0893	3.0887	1.0894	2.7032	2.7198	2.8190	3.4855	2.8909	2.9534	3.5371
C4	1.5491	1.5409	2.1493		2.5430	2.6092	2.1986	2.2565	3.0887	1.0893	2.7032	1.0894	2.7198	2.8190	2.8909	3.4855	3.5371	2.9534
C5	1.5232	3.0234	2.5430	2.5430		2.5017	3.0529	4.1002	2.7003	2.7003	3.4454	3.4454	1.0894	3.4572	1.0902	1.0902	2.7570	2.7570
C6	1.5181	3.4785	2.6092	2.6092	2.5017		4.2083	4.2110	3.2842	3.2842	2.6920	2.6920	3.4605	1.0894	2.7541	2.7541	1.0906	1.0906
H7	2.7350	1.0877	2.1986	2.1986	3.0529	4.2083		1.7618	2.4999	2.4999	3.0613	3.0613	2.4642	4.5239	3.7889	3.7889	4.7914	4.7914
H8	3.0999	1.0875	2.2565	2.2565	4.1002	4.2110	1.7618		2.9560	2.9560	2.4775	2.4775	3.8900	4.0807	4.8091	4.8091	4.9082	4.9082
H9	2.2644	2.2652	1.0893	3.0887	2.7003	3.2842	2.4999	2.9560		3.8866	1.7672	3.7670	2.7032	3.6454	3.7726	2.7159	3.3119	4.2213
H10	2.2644	2.2652	3.0887	1.0893	2.7003	3.2842	2.4999	2.9560	3.8866		3.7670	1.7672	2.7032	3.6454	2.7159	3.7726	4.2213	3.3119
H11	2.1967	2.1908	1.0894	2.7032	3.4454	2.6920	3.0613	2.4775	1.7672	3.7670		2.8476	3.7756	2.5003	4.3111	3.6827	2.9746	3.7240
H12	2.1967	2.1908	2.7032	1.0894	3.4454	2.6920	3.0613	2.4775	3.7670	1.7672	2.8476		3.7756	2.5003	3.6827	4.3111	3.7240	2.9746
H13	2.1747	2.8189	2.7198	2.7198	1.0894	3.4605	2.4642	3.8900	2.7032	2.7032	3.7756	3.7756		4.3078	1.7610	1.7610	3.7617	3.7617
H14	2.1632	3.6042	2.8190	2.8190	3.4572	1.0894	4.5239	4.0807	3.6454	3.6454	2.5003	2.5003	4.3078		3.7567	3.7567	1.7628	1.7628
H15	2.1645	3.7608	3.4855	2.8909	1.0902	2.7541	3.7889	4.8091	3.7726	2.7159	4.3111	3.6827	1.7610	3.7567		1.7640	3.1084	2.5599
H16	2.1645	3.7608	2.8909	3.4855	1.0902	2.7541	3.7889	4.8091	2.7159	3.7726	3.6827	4.3111	1.7610	3.7567	1.7640		2.5599	3.1084
H17	2.1633	4.1460	2.9534	3.5371	2.7570	1.0906	4.7914	4.9082	3.3119	4.2213	2.9746	3.7240	3.7617	1.7628	3.1084	2.5599		1.7627
H18	2.1633	4.1460	3.5371	2.9534	2.7570	1.0906	4.7914	4.9082	4.2213	3.3119	3.7240	2.9746	3.7617	1.7628	2.5599	3.1084	1.7627

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.165		C1	C3	H9	117.177
C1	C3	H11	111.540		C1	C4	C2	89.165
C1	C4	H10	117.177		C1	C4	H12	111.540
C1	C5	H13	111.615		C1	C5	H15	110.741
C1	C5	H16	110.741		C1	C6	H14	111.053
C1	C6	H17	110.988		C1	C6	H18	110.988
C2	C3	H9	117.889		C2	C3	H11	111.646
C2	C4	H10	117.889		C2	C4	H12	111.646
C3	C1	C4	87.851		C3	C1	C5	111.724
C3	C1	C6	116.567		C3	C2	C4	88.442
C3	C2	H7	112.384		C3	C2	H8	117.256
C4	C1	C5	111.724		C4	C1	C6	116.567
C4	C2	H7	112.384		C4	C2	H8	117.256
C5	C1	C6	110.690		H7	C2	H8	108.181
H9	C3	H11	108.419		H10	C4	H12	108.419
H13	C5	H15	107.797		H13	C5	H16	107.797
H14	C6	H17	107.923		H14	C6	H18	107.923
H15	C5	H16	108.003		H17	C6	H18	107.825

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability