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

Vibrational Frequencies calculated at MP3=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP3=FULL/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3=FULL/6-31G*

	hartrees
Energy at 0K	-235.042343
Energy at 298.15K	-235.055976
HF Energy	-234.169010
Nuclear repulsion energy	255.298400

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 MP3=FULL/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'	3185	2989	58.44
2	A'	3169	2974	41.95
3	A'	3166	2971	21.61
4	A'	3158	2963	13.48
5	A'	3130	2937	24.54
6	A'	3112	2920	8.18
7	A'	3089	2898	23.66
8	A'	3084	2893	22.56
9	A'	1578	1481	1.97
10	A'	1564	1468	2.62
11	A'	1556	1460	6.63
12	A'	1544	1449	0.01
13	A'	1478	1387	2.59
14	A'	1465	1375	11.79
15	A'	1376	1291	6.87
16	A'	1359	1275	1.23
17	A'	1283	1204	0.65
18	A'	1249	1172	0.16
19	A'	1048	984	0.75
20	A'	1025	962	0.48
21	A'	987	926	0.42
22	A'	960	901	0.47
23	A'	909	853	0.43
24	A'	735	690	0.94
25	A'	624	586	1.25
26	A'	408	383	0.36
27	A'	362	340	0.02
28	A'	174	163	0.00
29	A"	3165	2970	52.63
30	A"	3162	2967	0.27
31	A"	3158	2963	9.40
32	A"	3107	2915	58.23
33	A"	1567	1471	6.50
34	A"	1546	1451	0.58
35	A"	1541	1446	3.61
36	A"	1327	1245	0.16
37	A"	1298	1218	0.55
38	A"	1270	1191	0.33
39	A"	1232	1156	2.37
40	A"	1121	1052	0.05
41	A"	1020	957	0.00
42	A"	978	918	1.87
43	A"	918	862	0.00
44	A"	818	768	0.20
45	A"	395	371	0.07
46	A"	308	289	0.02
47	A"	278	261	0.00
48	A"	238	224	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37610.3 cm^-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 35289.8 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 MP3=FULL/6-31G*

A	B	C
0.16659	0.10362	0.09461

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

Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.096	0.402	0.000
C2	0.362	-1.725	0.000
C3	-0.096	-0.716	1.081
C4	-0.096	-0.716	-1.081
C5	1.210	1.189	0.000
C6	-1.293	1.341	0.000
H7	1.446	-1.875	0.000
H8	-0.121	-2.706	0.000
H9	0.560	-0.566	1.945
H10	0.560	-0.566	-1.945
H11	-1.107	-0.931	1.444
H12	-1.107	-0.931	-1.444
H13	2.078	0.520	0.000
H14	-2.232	0.777	0.000
H15	1.275	1.829	-0.888
H16	1.275	1.829	0.888
H17	-1.283	1.985	0.887
H18	-1.283	1.985	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1754	1.5548	1.5548	1.5256	1.5213	2.7497	3.1077	2.2694	2.2694	2.2096	2.2096	2.1777	2.1684	2.1695	2.1695	2.1688	2.1688
C2	2.1754		1.5480	1.5480	3.0352	3.4842	1.0939	1.0935	2.2727	2.2727	2.2080	2.2080	2.8259	3.6041	3.7749	3.7749	4.1546	4.1546
C3	1.5548	1.5480		2.1616	2.5507	2.6138	2.2112	2.2647	1.0954	3.0998	1.0954	2.7282	2.7250	2.8210	3.4977	2.8973	2.9570	3.5467
C4	1.5548	1.5480	2.1616		2.5507	2.6138	2.2112	2.2647	3.0998	1.0954	2.7282	1.0954	2.7250	2.8210	2.8973	3.4977	3.5467	2.9570
C5	1.5256	3.0352	2.5507	2.5507		2.5077	3.0734	4.1165	2.6997	2.6997	3.4570	3.4570	1.0959	3.4668	1.0961	1.0961	2.7633	2.7633
C6	1.5213	3.4842	2.6138	2.6138	2.5077		4.2242	4.2135	3.2944	3.2944	2.6983	2.6983	3.4695	1.0955	2.7608	2.7608	1.0966	1.0966
H7	2.7497	1.0939	2.2112	2.2112	3.0734	4.2242		1.7732	2.5062	2.5062	3.0814	3.0814	2.4774	4.5342	3.8124	3.8124	4.8100	4.8100
H8	3.1077	1.0935	2.2647	2.2647	4.1165	4.2135	1.7732		2.9707	2.9707	2.4921	2.4921	3.9044	4.0730	4.8271	4.8271	4.9141	4.9141
H9	2.2694	2.2727	1.0954	3.0998	2.6997	3.2944	2.5062	2.9707		3.8901	1.7784	3.7945	2.6962	3.6580	3.7781	2.7137	3.3205	4.2341
H10	2.2694	2.2727	3.0998	1.0954	2.6997	3.2944	2.5062	2.9707	3.8901		3.7945	1.7784	2.6962	3.6580	2.7137	3.7781	4.2341	3.3205
H11	2.2096	2.2080	1.0954	2.7282	3.4570	2.6983	3.0814	2.4921	1.7784	3.7945		2.8881	3.7865	2.5033	4.3278	3.6878	2.9741	3.7376
H12	2.2096	2.2080	2.7282	1.0954	3.4570	2.6983	3.0814	2.4921	3.7945	1.7784	2.8881		3.7865	2.5033	3.6878	4.3278	3.7376	2.9741
H13	2.1777	2.8259	2.7250	2.7250	1.0959	3.4695	2.4774	3.9044	2.6962	2.6962	3.7865	3.7865		4.3177	1.7733	1.7733	3.7723	3.7723
H14	2.1684	3.6041	2.8210	2.8210	3.4668	1.0955	4.5342	4.0730	3.6580	3.6580	2.5033	2.5033	4.3177		3.7678	3.7678	1.7744	1.7744
H15	2.1695	3.7749	3.4977	2.8973	1.0961	2.7608	3.8124	4.8271	3.7781	2.7137	4.3278	3.6878	1.7733	3.7678		1.7762	3.1178	2.5630
H16	2.1695	3.7749	2.8973	3.4977	1.0961	2.7608	3.8124	4.8271	2.7137	3.7781	3.6878	4.3278	1.7733	3.7678	1.7762		2.5630	3.1178
H17	2.1688	4.1546	2.9570	3.5467	2.7633	1.0966	4.8100	4.9141	3.3205	4.2341	2.9741	3.7376	3.7723	1.7744	3.1178	2.5630		1.7743
H18	2.1688	4.1546	3.5467	2.9570	2.7633	1.0966	4.8100	4.9141	4.2341	3.3205	3.7376	2.9741	3.7723	1.7744	2.5630	3.1178	1.7743

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.034		C1	C3	H9	116.748
C1	C3	H11	111.802		C1	C4	C2	89.034
C1	C4	H10	116.748		C1	C4	H12	111.802
C1	C5	H13	111.285		C1	C5	H15	110.612
C1	C5	H16	110.612		C1	C6	H14	110.866
C1	C6	H17	110.837		C1	C6	H18	110.837
C2	C3	H9	117.557		C2	C3	H11	112.162
C2	C4	H10	117.557		C2	C4	H12	112.162
C3	C1	C4	88.079		C3	C1	C5	111.791
C3	C1	C6	116.355		C3	C2	C4	88.567
C3	C2	H7	112.509		C3	C2	H8	116.997
C4	C1	C5	111.791		C4	C1	C6	116.355
C4	C2	H7	112.509		C4	C2	H8	116.997
C5	C1	C6	110.772		H7	C2	H8	108.321
H9	C3	H11	108.538		H10	C4	H12	108.538
H13	C5	H15	107.994		H13	C5	H16	107.994
H14	C6	H17	108.089		H14	C6	H18	108.089
H15	C5	H16	108.229		H17	C6	H18	108.006

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability