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

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

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

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

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G**

	hartrees
Energy at 0K	-235.055992
Energy at 298.15K	-235.069637
Nuclear repulsion energy	256.087133

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 MP2/6-31G**

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'	3224	3020	50.91
2	A'	3210	3006	39.01
3	A'	3206	3003	20.55
4	A'	3195	2992	15.36
5	A'	3156	2956	29.36
6	A'	3133	2934	6.82
7	A'	3110	2913	25.02
8	A'	3105	2908	23.82
9	A'	1568	1468	1.60
10	A'	1561	1462	1.30
11	A'	1551	1453	5.45
12	A'	1536	1439	0.29
13	A'	1464	1371	0.96
14	A'	1449	1357	7.10
15	A'	1362	1275	5.00
16	A'	1350	1264	1.75
17	A'	1275	1194	0.90
18	A'	1244	1165	0.14
19	A'	1048	982	0.73
20	A'	1025	960	0.34
21	A'	984	921	0.26
22	A'	958	897	0.30
23	A'	907	849	0.50
24	A'	728	682	0.78
25	A'	613	574	1.32
26	A'	404	378	0.47
27	A'	359	336	0.01
28	A'	193	181	0.01
29	A"	3203	3000	49.76
30	A"	3199	2996	0.38
31	A"	3196	2993	10.86
32	A"	3130	2931	58.31
33	A"	1563	1464	5.65
34	A"	1542	1444	0.07
35	A"	1530	1433	1.46
36	A"	1317	1233	0.15
37	A"	1291	1209	0.26
38	A"	1261	1181	0.02
39	A"	1222	1145	1.92
40	A"	1116	1045	0.04
41	A"	1015	950	0.00
42	A"	974	912	1.52
43	A"	915	856	0.00
44	A"	813	761	0.27
45	A"	388	363	0.03
46	A"	305	285	0.02
47	A"	276	258	0.00
48	A"	238	223	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37704.1 cm^-1
Scaled (by 0.9365) Zero Point Vibrational Energy (zpe) 35309.9 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 MP2/6-31G**

A	B	C
0.16774	0.10435	0.09510

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.108	0.400	0.000
C2	0.405	-1.705	0.000
C3	-0.108	-0.721	1.073
C4	-0.108	-0.721	-1.073
C5	1.205	1.174	0.000
C6	-1.294	1.348	0.000
H7	1.491	-1.777	0.000
H8	-0.008	-2.713	0.000
H9	0.499	-0.564	1.966
H10	0.499	-0.564	-1.966
H11	-1.127	-0.967	1.378
H12	-1.127	-0.967	-1.378
H13	2.065	0.504	0.000
H14	-2.233	0.793	0.000
H15	1.274	1.811	-0.884
H16	1.274	1.811	0.884
H17	-1.279	1.990	0.883
H18	-1.279	1.990	-0.883

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	1.5519	1.5519	1.5233	1.5177	2.7019	3.1145	2.2724	2.2724	2.1921	2.1921	2.1751	2.1606	2.1634	2.1634	2.1630	2.1630
C2	2.1668		1.5435	1.5435	2.9878	3.4933	1.0891	1.0890	2.2754	2.2754	2.1883	2.1883	2.7629	3.6323	3.7278	3.7278	4.1554	4.1554
C3	1.5519	1.5435		2.1460	2.5423	2.6146	2.1966	2.2645	1.0911	3.1032	1.0915	2.6656	2.7149	2.8208	3.4853	2.8904	2.9592	3.5421
C4	1.5519	1.5435	2.1460		2.5423	2.6146	2.1966	2.2645	3.1032	1.0911	2.6656	1.0915	2.7149	2.8208	2.8904	3.4853	3.5421	2.9592
C5	1.5233	2.9878	2.5423	2.5423		2.5042	2.9651	4.0712	2.7174	2.7174	3.4518	3.4518	1.0904	3.4581	1.0915	1.0915	2.7596	2.7596
C6	1.5177	3.4933	2.6146	2.6146	2.5042		4.1860	4.2588	3.2760	3.2760	2.6987	2.6987	3.4628	1.0906	2.7549	2.7549	1.0918	1.0918
H7	2.7019	1.0891	2.1966	2.1966	2.9651	4.1860		1.7675	2.5150	2.5150	3.0676	3.0676	2.3520	4.5248	3.7016	3.7016	4.7591	4.7591
H8	3.1145	1.0890	2.2645	2.2645	4.0712	4.2588	1.7675		2.9565	2.9565	2.4895	2.4895	3.8265	4.1515	4.7839	4.7839	4.9506	4.9506
H9	2.2724	2.2754	1.0911	3.1032	2.7174	3.2760	2.5150	2.9565		3.9328	1.7748	3.7401	2.7312	3.6285	3.7898	2.7225	3.2949	4.2191
H10	2.2724	2.2754	3.1032	1.0911	2.7174	3.2760	2.5150	2.9565	3.9328		3.7401	1.7748	2.7312	3.6285	2.7225	3.7898	4.2191	3.2949
H11	2.1921	2.1883	1.0915	2.6656	3.4518	2.6987	3.0676	2.4895	1.7748	3.7401		2.7559	3.7744	2.4935	4.3120	3.7044	3.0016	3.7251
H12	2.1921	2.1883	2.6656	1.0915	3.4518	2.6987	3.0676	2.4895	3.7401	1.7748	2.7559		3.7744	2.4935	3.7044	4.3120	3.7251	3.0016
H13	2.1751	2.7629	2.7149	2.7149	1.0904	3.4628	2.3520	3.8265	2.7312	2.7312	3.7744	3.7744		4.3069	1.7645	1.7645	3.7645	3.7645
H14	2.1606	3.6323	2.8208	2.8208	3.4581	1.0906	4.5248	4.1515	3.6285	3.6285	2.4935	2.4935	4.3069		3.7570	3.7570	1.7666	1.7666
H15	2.1634	3.7278	3.4853	2.8904	1.0915	2.7549	3.7016	4.7839	3.7898	2.7225	4.3120	3.7044	1.7645	3.7570		1.7674	3.1104	2.5600
H16	2.1634	3.7278	2.8904	3.4853	1.0915	2.7549	3.7016	4.7839	2.7225	3.7898	3.7044	4.3120	1.7645	3.7570	1.7674		2.5600	3.1104
H17	2.1630	4.1554	2.9592	3.5421	2.7596	1.0918	4.7591	4.9506	3.2949	4.2191	3.0016	3.7251	3.7645	1.7666	3.1104	2.5600		1.7658
H18	2.1630	4.1554	3.5421	2.9592	2.7596	1.0918	4.7591	4.9506	4.2191	3.2949	3.7251	3.0016	3.7645	1.7666	2.5600	3.1104	1.7658

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.853		C1	C3	H9	117.527
C1	C3	H11	110.848		C1	C4	C2	88.853
C1	C4	H10	117.527		C1	C4	H12	110.848
C1	C5	H13	111.570		C1	C5	H15	110.571
C1	C5	H16	110.571		C1	C6	H14	110.794
C1	C6	H17	110.915		C1	C6	H18	110.915
C2	C3	H9	118.450		C2	C3	H11	111.135
C2	C4	H10	118.450		C2	C4	H12	111.135
C3	C1	C4	87.484		C3	C1	C5	111.519
C3	C1	C6	116.807		C3	C2	C4	88.079
C3	C2	H7	111.947		C3	C2	H8	117.643
C4	C1	C5	111.519		C4	C1	C6	116.807
C4	C2	H7	111.947		C4	C2	H8	117.643
C5	C1	C6	110.862		H7	C2	H8	108.478
H9	C3	H11	108.807		H10	C4	H12	108.807
H13	C5	H15	107.942		H13	C5	H16	107.942
H14	C6	H17	108.086		H14	C6	H18	108.086
H15	C5	H16	108.118		H17	C6	H18	107.926

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability