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

Vibrational Frequencies calculated at MP2=FULL/cc-pVDZ

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVDZ

	hartrees
Energy at 0K	-235.063555
Energy at 298.15K	-235.077099
Nuclear repulsion energy	254.638885

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/cc-pVDZ

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'	3190	3032	46.87
2	A'	3174	3016	34.32
3	A'	3170	3013	20.01
4	A'	3159	3002	15.06
5	A'	3119	2965	28.87
6	A'	3094	2941	7.79
7	A'	3070	2917	26.90
8	A'	3065	2913	25.81
9	A'	1506	1431	1.94
10	A'	1500	1426	2.29
11	A'	1487	1413	5.82
12	A'	1470	1397	0.46
13	A'	1410	1340	1.70
14	A'	1400	1330	8.82
15	A'	1328	1262	4.74
16	A'	1318	1253	2.57
17	A'	1242	1180	0.51
18	A'	1209	1149	0.26
19	A'	1029	978	0.61
20	A'	1006	956	0.47
21	A'	960	912	0.33
22	A'	940	893	0.31
23	A'	888	844	0.21
24	A'	714	679	0.84
25	A'	604	574	1.46
26	A'	394	374	0.47
27	A'	351	334	0.02
28	A'	187	177	0.00
29	A"	3166	3009	45.45
30	A"	3163	3006	0.02
31	A"	3160	3004	10.16
32	A"	3091	2938	60.31
33	A"	1503	1428	7.68
34	A"	1479	1406	0.15
35	A"	1464	1392	3.14
36	A"	1279	1215	0.11
37	A"	1256	1194	0.25
38	A"	1222	1161	0.01
39	A"	1188	1129	1.84
40	A"	1084	1030	0.03
41	A"	984	936	0.05
42	A"	960	912	1.70
43	A"	897	852	0.02
44	A"	790	751	0.17
45	A"	383	364	0.02
46	A"	300	285	0.02
47	A"	277	264	0.00
48	A"	232	221	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36929.7 cm^-1
Scaled (by 0.9504) Zero Point Vibrational Energy (zpe) 35098.0 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/cc-pVDZ

A	B	C
0.16608	0.10332	0.09428

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

Geometric Data calculated at MP2=FULL/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.110	0.402	0.000
C2	0.406	-1.712	0.000
C3	-0.110	-0.724	1.079
C4	-0.110	-0.724	-1.079
C5	1.209	1.174	0.000
C6	-1.296	1.356	0.000
H7	1.504	-1.784	0.000
H8	-0.012	-2.730	0.000
H9	0.504	-0.564	1.981
H10	0.504	-0.564	-1.981
H11	-1.139	-0.973	1.385
H12	-1.139	-0.973	-1.385
H13	2.078	0.496	0.000
H14	-2.249	0.802	0.000
H15	1.282	1.818	-0.893
H16	1.282	1.818	0.893
H17	-1.279	2.006	0.892
H18	-1.279	2.006	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1767	1.5595	1.5595	1.5282	1.5219	2.7176	3.1344	2.2883	2.2883	2.2071	2.2071	2.1898	2.1765	2.1772	2.1772	2.1757	2.1757
C2	2.1767		1.5516	1.5516	2.9963	3.5087	1.1007	1.1005	2.2918	2.2918	2.2032	2.2032	2.7700	3.6569	3.7459	3.7459	4.1784	4.1784
C3	1.5595	1.5516		2.1578	2.5507	2.6260	2.2122	2.2806	1.1028	3.1251	1.1029	2.6824	2.7274	2.8407	3.5056	2.9041	2.9752	3.5641
C4	1.5595	1.5516	2.1578		2.5507	2.6260	2.2122	2.2806	3.1251	1.1028	2.6824	1.1029	2.7274	2.8407	2.9041	3.5056	3.5641	2.9752
C5	1.5282	2.9963	2.5507	2.5507		2.5115	2.9730	4.0912	2.7286	2.7286	3.4708	3.4708	1.1024	3.4783	1.1037	1.1037	2.7706	2.7706
C6	1.5219	3.5087	2.6260	2.6260	2.5115		4.2072	4.2835	3.2943	3.2943	2.7144	2.7144	3.4818	1.1026	2.7673	2.7673	1.1041	1.1041
H7	2.7176	1.1007	2.2122	2.2122	2.9730	4.2072		1.7873	2.5324	2.5324	3.0930	3.0930	2.3511	4.5582	3.7181	3.7181	4.7858	4.7858
H8	3.1344	1.1005	2.2806	2.2806	4.0912	4.2835	1.7873		2.9805	2.9805	2.5059	2.5059	3.8442	4.1816	4.8129	4.8129	4.9835	4.9835
H9	2.2883	2.2918	1.1028	3.1251	2.7286	3.2943	2.5324	2.9805		3.9623	1.7953	3.7685	2.7436	3.6569	3.8139	2.7325	3.3121	4.2475
H10	2.2883	2.2918	3.1251	1.1028	2.7286	3.2943	2.5324	2.9805	3.9623		3.7685	1.7953	2.7436	3.6569	2.7325	3.8139	4.2475	3.3121
H11	2.2071	2.2032	1.1029	2.6824	3.4708	2.7144	3.0930	2.5059	1.7953	3.7685		2.7707	3.7987	2.5104	4.3415	3.7281	3.0227	3.7525
H12	2.2071	2.2032	2.6824	1.1029	3.4708	2.7144	3.0930	2.5059	3.7685	1.7953	2.7707		3.7987	2.5104	3.7281	4.3415	3.7525	3.0227
H13	2.1898	2.7700	2.7274	2.7274	1.1024	3.4818	2.3511	3.8442	2.7436	2.7436	3.7987	3.7987		4.3382	1.7833	1.7833	3.7873	3.7873
H14	2.1765	3.6569	2.8407	2.8407	3.4783	1.1026	4.5582	4.1816	3.6569	3.6569	2.5104	2.5104	4.3382		3.7818	3.7818	1.7854	1.7854
H15	2.1772	3.7459	3.5056	2.9041	1.1037	2.7673	3.7181	4.8129	3.8139	2.7325	4.3415	3.7281	1.7833	3.7818		1.7866	3.1275	2.5677
H16	2.1772	3.7459	2.9041	3.5056	1.1037	2.7673	3.7181	4.8129	2.7325	3.8139	3.7281	4.3415	1.7833	3.7818	1.7866		2.5677	3.1275
H17	2.1757	4.1784	2.9752	3.5641	2.7706	1.1041	4.7858	4.9835	3.3121	4.2475	3.0227	3.7525	3.7873	1.7854	3.1275	2.5677		1.7846
H18	2.1757	4.1784	3.5641	2.9752	2.7706	1.1041	4.7858	4.9835	4.2475	3.3121	3.7525	3.0227	3.7873	1.7854	2.5677	3.1275	1.7846

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.797		C1	C3	H9	117.496
C1	C3	H11	110.823		C1	C4	C2	88.797
C1	C4	H10	117.496		C1	C4	H12	110.823
C1	C5	H13	111.683		C1	C5	H15	110.605
C1	C5	H16	110.605		C1	C6	H14	111.049
C1	C6	H17	110.896		C1	C6	H18	110.896
C2	C3	H9	118.421		C2	C3	H11	111.066
C2	C4	H10	118.421		C2	C4	H12	111.066
C3	C1	C4	87.550		C3	C1	C5	111.394
C3	C1	C6	116.898		C3	C2	C4	88.111
C3	C2	H7	111.909		C3	C2	H8	117.605
C4	C1	C5	111.394		C4	C1	C6	116.898
C4	C2	H7	111.909		C4	C2	H8	117.605
C5	C1	C6	110.860		H7	C2	H8	108.572
H9	C3	H11	108.967		H10	C4	H12	108.967
H13	C5	H15	107.868		H13	C5	H16	107.868
H14	C6	H17	108.012		H14	C6	H18	108.012
H15	C5	H16	108.075		H17	C6	H18	107.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability