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

Vibrational Frequencies calculated at MP2=FULL/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31G*

	hartrees
Energy at 0K	-234.987754
Energy at 298.15K	-235.001404
Nuclear repulsion energy	255.915777

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 MP2=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'	3195	3011	48.02
2	A'	3183	2999	37.07
3	A'	3179	2995	18.37
4	A'	3165	2982	15.21
5	A'	3132	2951	27.58
6	A'	3109	2929	6.11
7	A'	3089	2910	23.29
8	A'	3084	2906	21.61
9	A'	1575	1484	2.33
10	A'	1565	1475	2.12
11	A'	1557	1467	7.16
12	A'	1542	1453	0.06
13	A'	1471	1386	2.17
14	A'	1456	1372	10.72
15	A'	1365	1286	6.14
16	A'	1352	1274	2.63
17	A'	1277	1203	0.46
18	A'	1246	1174	0.13
19	A'	1050	989	1.02
20	A'	1027	967	0.46
21	A'	987	930	0.47
22	A'	960	904	0.57
23	A'	908	855	0.46
24	A'	732	690	1.10
25	A'	617	582	1.51
26	A'	408	384	0.40
27	A'	363	342	0.03
28	A'	190	179	0.01
29	A"	3176	2992	45.76
30	A"	3171	2988	1.63
31	A"	3168	2985	9.72
32	A"	3105	2926	54.84
33	A"	1569	1478	7.16
34	A"	1547	1458	0.21
35	A"	1537	1448	3.20
36	A"	1319	1242	0.32
37	A"	1292	1217	0.31
38	A"	1264	1191	0.19
39	A"	1224	1153	2.63
40	A"	1119	1054	0.05
41	A"	1019	960	0.00
42	A"	978	922	1.85
43	A"	918	865	0.02
44	A"	818	771	0.35
45	A"	392	370	0.09
46	A"	307	290	0.03
47	A"	280	263	0.00
48	A"	241	228	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37611.1 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 35437.1 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 MP2=FULL/6-31G*

A	B	C
0.16762	0.10427	0.09510

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

Geometric Data calculated at MP2=FULL/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.107	0.400	0.000
C2	0.396	-1.707	0.000
C3	-0.107	-0.719	1.073
C4	-0.107	-0.719	-1.073
C5	1.205	1.173	0.000
C6	-1.291	1.348	0.000
H7	1.486	-1.796	0.000
H8	-0.030	-2.714	0.000
H9	0.509	-0.563	1.966
H10	0.509	-0.563	-1.966
H11	-1.127	-0.961	1.390
H12	-1.127	-0.961	-1.390
H13	2.069	0.501	0.000
H14	-2.234	0.793	0.000
H15	1.276	1.813	-0.887
H16	1.276	1.813	0.887
H17	-1.277	1.993	0.886
H18	-1.277	1.993	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1668	1.5508	1.5508	1.5226	1.5170	2.7125	3.1154	2.2737	2.2737	2.1969	2.1969	2.1782	2.1635	2.1662	2.1662	2.1657	2.1657
C2	2.1668		1.5431	1.5431	2.9920	3.4904	1.0930	1.0933	2.2775	2.2775	2.1930	2.1930	2.7709	3.6291	3.7350	3.7350	4.1564	4.1564
C3	1.5508	1.5431		2.1465	2.5405	2.6131	2.2014	2.2667	1.0954	3.1045	1.0954	2.6771	2.7159	2.8222	3.4875	2.8907	2.9596	3.5444
C4	1.5508	1.5431	2.1465		2.5405	2.6131	2.2014	2.2667	3.1045	1.0954	2.6771	1.0954	2.7159	2.8222	2.8907	3.4875	3.5444	2.9596
C5	1.5226	2.9920	2.5405	2.5405		2.5023	2.9821	4.0789	2.7131	2.7131	3.4534	3.4534	1.0944	3.4605	1.0955	1.0955	2.7598	2.7598
C6	1.5170	3.4904	2.6131	2.6131	2.5023		4.1945	4.2536	3.2794	3.2794	2.7002	2.7002	3.4652	1.0946	2.7551	2.7551	1.0959	1.0959
H7	2.7125	1.0930	2.2014	2.2014	2.9821	4.1945		1.7721	2.5175	2.5175	3.0748	3.0748	2.3702	4.5319	3.7217	3.7217	4.7717	4.7717
H8	3.1154	1.0933	2.2667	2.2667	4.0789	4.2536	1.7721		2.9637	2.9637	2.4918	2.4918	3.8402	4.1422	4.7941	4.7941	4.9493	4.9493
H9	2.2737	2.2775	1.0954	3.1045	2.7131	3.2794	2.5175	2.9637		3.9312	1.7796	3.7543	2.7258	3.6368	3.7901	2.7191	3.2991	4.2250
H10	2.2737	2.2775	3.1045	1.0954	2.7131	3.2794	2.5175	2.9637	3.9312		3.7543	1.7796	2.7258	3.6368	2.7191	3.7901	4.2250	3.2991
H11	2.1969	2.1930	1.0954	2.6771	3.4534	2.7002	3.0748	2.4918	1.7796	3.7543		2.7798	3.7798	2.4967	4.3186	3.7041	3.0003	3.7320
H12	2.1969	2.1930	2.6771	1.0954	3.4534	2.7002	3.0748	2.4918	3.7543	1.7796	2.7798		3.7798	2.4967	3.7041	4.3186	3.7320	3.0003
H13	2.1782	2.7709	2.7159	2.7159	1.0944	3.4652	2.3702	3.8402	2.7258	2.7258	3.7798	3.7798		4.3133	1.7706	1.7706	3.7688	3.7688
H14	2.1635	3.6291	2.8222	2.8222	3.4605	1.0946	4.5319	4.1422	3.6368	3.6368	2.4967	2.4967	4.3133		3.7613	3.7613	1.7727	1.7727
H15	2.1662	3.7350	3.4875	2.8907	1.0955	2.7551	3.7217	4.7941	3.7901	2.7191	4.3186	3.7041	1.7706	3.7613		1.7734	3.1129	2.5588
H16	2.1662	3.7350	2.8907	3.4875	1.0955	2.7551	3.7217	4.7941	2.7191	3.7901	3.7041	4.3186	1.7706	3.7613	1.7734		2.5588	3.1129
H17	2.1657	4.1564	2.9596	3.5444	2.7598	1.0959	4.7717	4.9493	3.2991	4.2250	3.0003	3.7320	3.7688	1.7727	3.1129	2.5588		1.7720
H18	2.1657	4.1564	3.5444	2.9596	2.7598	1.0959	4.7717	4.9493	4.2250	3.2991	3.7320	3.0003	3.7688	1.7727	2.5588	3.1129	1.7720

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.905		C1	C3	H9	117.423
C1	C3	H11	111.066		C1	C4	C2	88.905
C1	C4	H10	117.423		C1	C4	H12	111.066
C1	C5	H13	111.630		C1	C5	H15	110.602
C1	C5	H16	110.602		C1	C6	H14	110.839
C1	C6	H17	110.942		C1	C6	H18	110.942
C2	C3	H9	118.357		C2	C3	H11	111.298
C2	C4	H10	118.357		C2	C4	H12	111.298
C3	C1	C4	87.588		C3	C1	C5	111.496
C3	C1	C6	116.811		C3	C2	C4	88.135
C3	C2	H7	112.124		C3	C2	H8	117.560
C4	C1	C5	111.496		C4	C1	C6	116.811
C4	C2	H7	112.124		C4	C2	H8	117.560
C5	C1	C6	110.820		H7	C2	H8	108.303
H9	C3	H11	108.643		H10	C4	H12	108.643
H13	C5	H15	107.901		H13	C5	H16	107.901
H14	C6	H17	108.046		H14	C6	H18	108.046
H15	C5	H16	108.073		H17	C6	H18	107.902

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability