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

Vibrational Frequencies calculated at CCD/6-31G*

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

Geometric Data calculated at CCD/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/6-31G*

	hartrees
Energy at 0K	-235.021185
Energy at 298.15K	-235.034791
Nuclear repulsion energy	254.926120

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 CCD/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'	3160	2991	60.91
2	A'	3146	2977	43.04
3	A'	3142	2974	20.27
4	A'	3133	2965	13.32
5	A'	3104	2938	25.42
6	A'	3087	2921	8.69
7	A'	3064	2900	24.48
8	A'	3058	2895	22.96
9	A'	1570	1486	1.78
10	A'	1556	1473	2.47
11	A'	1548	1465	6.31
12	A'	1536	1454	0.02
13	A'	1470	1392	2.26
14	A'	1458	1380	10.75
15	A'	1370	1297	6.45
16	A'	1353	1281	1.09
17	A'	1277	1209	0.68
18	A'	1244	1178	0.14
19	A'	1044	988	0.70
20	A'	1022	967	0.49
21	A'	982	930	0.41
22	A'	956	905	0.47
23	A'	906	857	0.43
24	A'	732	693	0.90
25	A'	622	589	1.21
26	A'	407	385	0.35
27	A'	361	342	0.01
28	A'	174	165	0.00
29	A"	3141	2973	55.98
30	A"	3137	2970	0.18
31	A"	3134	2966	8.43
32	A"	3082	2917	58.17
33	A"	1559	1476	6.16
34	A"	1538	1456	0.52
35	A"	1533	1451	3.30
36	A"	1322	1251	0.13
37	A"	1292	1223	0.53
38	A"	1265	1198	0.34
39	A"	1226	1161	2.17
40	A"	1115	1056	0.04
41	A"	1016	961	0.00
42	A"	974	922	1.85
43	A"	915	866	0.00
44	A"	815	772	0.20
45	A"	394	373	0.07
46	A"	307	290	0.02
47	A"	276	261	0.00
48	A"	236	223	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37379.6 cm^-1
Scaled (by 0.9465) Zero Point Vibrational Energy (zpe) 35379.8 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 CCD/6-31G*

A	B	C
0.16616	0.10332	0.09433

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

Geometric Data calculated at CCD/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.101	0.402	0.000
C2	0.373	-1.723	0.000
C3	-0.101	-0.719	1.079
C4	-0.101	-0.719	-1.079
C5	1.213	1.185	0.000
C6	-1.294	1.349	0.000
H7	1.462	-1.849	0.000
H8	-0.086	-2.718	0.000
H9	0.537	-0.569	1.959
H10	0.537	-0.569	-1.959
H11	-1.119	-0.945	1.422
H12	-1.119	-0.945	-1.422
H13	2.081	0.514	0.000
H14	-2.238	0.790	0.000
H15	1.282	1.826	-0.889
H16	1.282	1.826	0.889
H17	-1.281	1.996	0.888
H18	-1.281	1.996	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1777	1.5563	1.5563	1.5289	1.5232	2.7404	3.1199	2.2777	2.2777	2.2075	2.2075	2.1846	2.1720	2.1745	2.1745	2.1730	2.1730
C2	2.1777		1.5484	1.5484	3.0269	3.4957	1.0958	1.0955	2.2799	2.2799	2.2032	2.2032	2.8147	3.6244	3.7700	3.7700	4.1663	4.1663
C3	1.5563	1.5484		2.1583	2.5525	2.6204	2.2098	2.2712	1.0974	3.1082	1.0976	2.7098	2.7287	2.8302	3.5017	2.9027	2.9666	3.5545
C4	1.5563	1.5484	2.1583		2.5525	2.6204	2.2098	2.2712	3.1082	1.0974	2.7098	1.0976	2.7287	2.8302	2.9027	3.5017	3.5545	2.9666
C5	1.5289	3.0269	2.5525	2.5525		2.5116	3.0442	4.1131	2.7146	2.7146	3.4632	3.4632	1.0972	3.4729	1.0981	1.0981	2.7688	2.7688
C6	1.5232	3.4957	2.6204	2.6204	2.5116		4.2217	4.2424	3.2969	3.2969	2.7049	2.7049	3.4764	1.0973	2.7656	2.7656	1.0985	1.0985
H7	2.7404	1.0958	2.2098	2.2098	3.0442	4.2217		1.7753	2.5164	2.5164	3.0821	3.0821	2.4430	4.5447	3.7854	3.7854	4.8059	4.8059
H8	3.1199	1.0955	2.2712	2.2712	4.1131	4.2424	1.7753		2.9741	2.9741	2.4960	2.4960	3.8913	4.1151	4.8277	4.8277	4.9429	4.9429
H9	2.2777	2.2799	1.0974	3.1082	2.7146	3.2969	2.5164	2.9741		3.9182	1.7813	3.7836	2.7191	3.6588	3.7947	2.7266	3.3213	4.2416
H10	2.2777	2.2799	3.1082	1.0974	2.7146	3.2969	2.5164	2.9741	3.9182		3.7836	1.7813	2.7191	3.6588	2.7266	3.7947	4.2416	3.3213
H11	2.2075	2.2032	1.0976	2.7098	3.4632	2.7049	3.0821	2.4960	1.7813	3.7836		2.8439	3.7933	2.5071	4.3336	3.7046	2.9931	3.7430
H12	2.2075	2.2032	2.7098	1.0976	3.4632	2.7049	3.0821	2.4960	3.7836	1.7813	2.8439		3.7933	2.5071	3.7046	4.3336	3.7430	2.9931
H13	2.1846	2.8147	2.7287	2.7287	1.0972	3.4764	2.4430	3.8913	2.7191	2.7191	3.7933	3.7933		4.3276	1.7748	1.7748	3.7801	3.7801
H14	2.1720	3.6244	2.8302	2.8302	3.4729	1.0973	4.5447	4.1151	3.6588	3.6588	2.5071	2.5071	4.3276		3.7748	3.7748	1.7767	1.7767
H15	2.1745	3.7700	3.5017	2.9027	1.0981	2.7656	3.7854	4.8277	3.7947	2.7266	4.3336	3.7046	1.7748	3.7748		1.7777	3.1233	2.5685
H16	2.1745	3.7700	2.9027	3.5017	1.0981	2.7656	3.7854	4.8277	2.7266	3.7947	3.7046	4.3336	1.7748	3.7748	1.7777		2.5685	3.1233
H17	2.1730	4.1663	2.9666	3.5545	2.7688	1.0985	4.8059	4.9429	3.3213	4.2416	2.9931	3.7430	3.7801	1.7767	3.1233	2.5685		1.7763
H18	2.1730	4.1663	3.5545	2.9666	2.7688	1.0985	4.8059	4.9429	4.2416	3.3213	3.7430	2.9931	3.7801	1.7767	2.5685	3.1233	1.7763

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.083		C1	C3	H9	117.208
C1	C3	H11	111.392		C1	C4	C2	89.083
C1	C4	H10	117.208		C1	C4	H12	111.392
C1	C5	H13	111.523		C1	C5	H15	110.663
C1	C5	H16	110.663		C1	C6	H14	110.918
C1	C6	H17	110.926		C1	C6	H18	110.926
C2	C3	H9	118.018		C2	C3	H11	111.609
C2	C4	H10	118.018		C2	C4	H12	111.609
C3	C1	C4	87.801		C3	C1	C5	111.647
C3	C1	C6	116.621		C3	C2	C4	88.364
C3	C2	H7	112.246		C3	C2	H8	117.393
C4	C1	C5	111.647		C4	C1	C6	116.621
C4	C2	H7	112.246		C4	C2	H8	117.393
C5	C1	C6	110.753		H7	C2	H8	108.225
H9	C3	H11	108.487		H10	C4	H12	108.487
H13	C5	H15	107.890		H13	C5	H16	107.890
H14	C6	H17	108.018		H14	C6	H18	108.018
H15	C5	H16	108.080		H17	C6	H18	107.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability