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	-234.691670
Energy at 298.15K	-234.705210
Nuclear repulsion energy	251.849966

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'	3109	2984	72.23
2	A'	3085	2960	23.74
3	A'	3082	2957	50.90
4	A'	3076	2951	13.01
5	A'	3051	2927	22.71
6	A'	3033	2911	12.66
7	A'	3004	2882	27.82
8	A'	2999	2878	28.73
9	A'	1563	1500	3.42
10	A'	1555	1492	1.90
11	A'	1551	1489	6.27
12	A'	1541	1479	0.09
13	A'	1474	1414	2.11
14	A'	1457	1398	9.89
15	A'	1351	1296	5.34
16	A'	1326	1272	3.23
17	A'	1275	1223	0.80
18	A'	1237	1187	0.12
19	A'	1032	990	0.77
20	A'	1005	964	0.09
21	A'	975	935	0.34
22	A'	926	889	0.77
23	A'	899	862	0.43
24	A'	720	691	1.08
25	A'	616	591	0.92
26	A'	405	389	0.32
27	A'	360	345	0.02
28	A'	166	160	0.01
29	A"	3087	2962	25.06
30	A"	3078	2953	48.37
31	A"	3071	2947	6.61
32	A"	3029	2906	55.23
33	A"	1557	1494	5.60
34	A"	1542	1479	0.60
35	A"	1536	1473	3.97
36	A"	1314	1260	0.22
37	A"	1294	1241	0.12
38	A"	1262	1211	0.71
39	A"	1213	1163	2.79
40	A"	1112	1067	0.08
41	A"	1020	978	0.01
42	A"	935	898	1.95
43	A"	880	844	0.06
44	A"	812	779	0.04
45	A"	393	377	0.10
46	A"	303	290	0.01
47	A"	261	251	0.00
48	A"	227	218	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36897.8 cm^-1
Scaled (by 0.9595) Zero Point Vibrational Energy (zpe) 35403.5 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
0.16185	0.10055	0.09200

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	-0.098	0.413	0.000
C2	0.362	-1.754	0.000
C3	-0.098	-0.726	1.098
C4	-0.098	-0.726	-1.098
C5	1.232	1.202	0.000
C6	-1.307	1.366	0.000
H7	1.453	-1.903	0.000
H8	-0.124	-2.741	0.000
H9	0.557	-0.577	1.972
H10	0.557	-0.577	-1.972
H11	-1.121	-0.939	1.455
H12	-1.121	-0.939	-1.455
H13	2.099	0.519	0.000
H14	-2.252	0.794	0.000
H15	1.301	1.845	-0.895
H16	1.301	1.845	0.895
H17	-1.296	2.014	0.894
H18	-1.296	2.014	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2160	1.5827	1.5827	1.5464	1.5390	2.7879	3.1548	2.3017	2.3017	2.2337	2.2337	2.1999	2.1868	2.1928	2.1928	2.1902	2.1902
C2	2.2160		1.5734	1.5734	3.0820	3.5383	1.1015	1.1001	2.3046	2.3046	2.2312	2.2312	2.8617	3.6503	3.8262	3.8262	4.2129	4.2129
C3	1.5827	1.5734		2.1968	2.5872	2.6539	2.2358	2.2954	1.1017	3.1427	1.1034	2.7583	2.7543	2.8556	3.5415	2.9342	2.9973	3.5936
C4	1.5827	1.5734	2.1968		2.5872	2.6539	2.2358	2.2954	3.1427	1.1017	2.7583	1.1034	2.7543	2.8556	2.9342	3.5415	3.5936	2.9973
C5	1.5464	3.0820	2.5872	2.5872		2.5444	3.1131	4.1702	2.7403	2.7403	3.4977	3.4977	1.1036	3.5073	1.1043	1.1043	2.8019	2.8019
C6	1.5390	3.5383	2.6539	2.6539	2.5444		4.2783	4.2739	3.3371	3.3371	2.7314	2.7314	3.5099	1.1038	2.7988	2.7988	1.1047	1.1047
H7	2.7879	1.1015	2.2358	2.2358	3.1131	4.2783		1.7864	2.5394	2.5394	3.1096	3.1096	2.5073	4.5826	3.8566	3.8566	4.8684	4.8684
H8	3.1548	1.1001	2.2954	2.2954	4.1702	4.2739	1.7864		3.0058	3.0058	2.5214	2.5214	3.9468	4.1261	4.8855	4.8855	4.9785	4.9785
H9	2.3017	2.3046	1.1017	3.1427	2.7403	3.3371	2.5394	3.0058		3.9433	1.7923	3.8319	2.7329	3.6953	3.8262	2.7531	3.3627	4.2851
H10	2.3017	2.3046	3.1427	1.1017	2.7403	3.3371	2.5394	3.0058	3.9433		3.8319	1.7923	2.7329	3.6953	2.7531	3.8262	4.2851	3.3627
H11	2.2337	2.2312	1.1034	2.7583	3.4977	2.7314	3.1096	2.5214	1.7923	3.8319		2.9090	3.8222	2.5294	4.3743	3.7318	3.0105	3.7771
H12	2.2337	2.2312	2.7583	1.1034	3.4977	2.7314	3.1096	2.5214	3.8319	1.7923	2.9090		3.8222	2.5294	3.7318	4.3743	3.7771	3.0105
H13	2.1999	2.8617	2.7543	2.7543	1.1036	3.5099	2.5073	3.9468	2.7329	2.7329	3.8222	3.8222		4.3594	1.7877	1.7877	3.8159	3.8159
H14	2.1868	3.6503	2.8556	2.8556	3.5073	1.1038	4.5826	4.1261	3.6953	3.6953	2.5294	2.5294	4.3594		3.8112	3.8112	1.7890	1.7890
H15	2.1928	3.8262	3.5415	2.9342	1.1043	2.7988	3.8566	4.8855	3.8262	2.7531	4.3743	3.7318	1.7877	3.8112		1.7903	3.1584	2.6025
H16	2.1928	3.8262	2.9342	3.5415	1.1043	2.7988	3.8566	4.8855	2.7531	3.8262	3.7318	4.3743	1.7877	3.8112	1.7903		2.6025	3.1584
H17	2.1902	4.2129	2.9973	3.5936	2.8019	1.1047	4.8684	4.9785	3.3627	4.2851	3.0105	3.7771	3.8159	1.7890	3.1584	2.6025		1.7888
H18	2.1902	4.2129	3.5936	2.9973	2.8019	1.1047	4.8684	4.9785	4.2851	3.3627	3.7771	3.0105	3.8159	1.7890	2.6025	3.1584	1.7888

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.199		C1	C3	H9	116.926
C1	C3	H11	111.274		C1	C4	C2	89.199
C1	C4	H10	116.926		C1	C4	H12	111.274
C1	C5	H13	111.124		C1	C5	H15	110.526
C1	C5	H16	110.526		C1	C6	H14	110.597
C1	C6	H17	110.809		C1	C6	H18	110.809
C2	C3	H9	117.895		C2	C3	H11	111.723
C2	C4	H10	117.895		C2	C4	H12	111.723
C3	C1	C4	87.901		C3	C1	C5	111.545
C3	C1	C6	116.452		C3	C2	C4	88.553
C3	C2	H7	112.201		C3	C2	H8	117.207
C4	C1	C5	111.545		C4	C1	C6	116.452
C4	C2	H7	112.201		C4	C2	H8	117.207
C5	C1	C6	111.108		H7	C2	H8	108.461
H9	C3	H11	108.736		H10	C4	H12	108.736
H13	C5	H15	108.126		H13	C5	H16	108.126
H14	C6	H17	108.201		H14	C6	H18	108.201
H15	C5	H16	108.314		H17	C6	H18	108.122

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability