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

Vibrational Frequencies calculated at MP2=FULL/STO-3G

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/STO-3G

	hartrees
Energy at 0K	-231.755479
Energy at 298.15K	-231.768643
Nuclear repulsion energy	250.276043

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/STO-3G

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'	3549	3155	4.30
2	A'	3547	3153	4.28
3	A'	3542	3148	5.40
4	A'	3533	3140	1.65
5	A'	3417	3037	3.15
6	A'	3406	3028	0.81
7	A'	3365	2991	4.26
8	A'	3364	2990	3.33
9	A'	1737	1544	0.58
10	A'	1732	1540	0.45
11	A'	1716	1525	0.06
12	A'	1696	1508	0.49
13	A'	1621	1441	1.16
14	A'	1613	1434	0.05
15	A'	1511	1343	0.49
16	A'	1465	1302	7.46
17	A'	1385	1231	13.21
18	A'	1345	1195	0.87
19	A'	1121	996	1.12
20	A'	1093	972	0.39
21	A'	1071	952	0.14
22	A'	1039	923	0.12
23	A'	940	836	0.16
24	A'	790	702	1.00
25	A'	671	596	0.57
26	A'	404	359	0.09
27	A'	355	316	0.01
28	A'	91	81	0.00
29	A"	3545	3151	5.04
30	A"	3544	3150	1.16
31	A"	3533	3141	0.43
32	A"	3406	3028	5.98
33	A"	1740	1546	1.15
34	A"	1731	1539	0.00
35	A"	1695	1507	0.54
36	A"	1459	1297	2.78
37	A"	1416	1259	0.38
38	A"	1372	1220	1.76
39	A"	1360	1209	2.24
40	A"	1211	1076	0.00
41	A"	1113	990	0.00
42	A"	1086	965	0.04
43	A"	1005	893	0.46
44	A"	878	781	0.28
45	A"	406	361	0.06
46	A"	317	282	0.01
47	A"	252	224	0.02
48	A"	222	198	0.01

Unscaled Zero Point Vibrational Energy (zpe) 41204.0 cm^-1
Scaled (by 0.8889) Zero Point Vibrational Energy (zpe) 36626.3 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/STO-3G

A	B	C
0.15898	0.09896	0.09053

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

Geometric Data calculated at MP2=FULL/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.065	0.413	0.000
C2	0.238	-1.796	0.000
C3	-0.065	-0.722	1.109
C4	-0.065	-0.722	-1.109
C5	1.257	1.246	0.000
C6	-1.309	1.354	0.000
H7	1.293	-2.124	0.000
H8	-0.414	-2.688	0.000
H9	0.694	-0.618	1.906
H10	0.694	-0.618	-1.906
H11	-1.058	-0.860	1.574
H12	-1.058	-0.860	-1.574
H13	2.138	0.582	0.000
H14	-2.244	0.768	0.000
H15	1.310	1.891	-0.895
H16	1.310	1.891	0.895
H17	-1.307	2.002	0.894
H18	-1.307	2.002	-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		2.2294	1.5874	1.5874	1.5624	1.5603	2.8770	3.1201	2.2961	2.2961	2.2548	2.2548	2.2099	2.2078	2.2080	2.2080	2.2064	2.2064
C2	2.2294		1.5732	1.5732	3.2076	3.5098	1.1045	1.1047	2.2867	2.2867	2.2438	2.2438	3.0437	3.5685	3.9420	3.9420	4.1966	4.1966
C3	1.5874	1.5732		2.2189	2.6176	2.6631	2.2445	2.2835	1.1052	3.1114	1.1050	2.8649	2.7905	2.8636	3.5686	2.9606	3.0020	3.6029
C4	1.5874	1.5732	2.2189		2.6176	2.6631	2.2445	2.2835	3.1114	1.1052	2.8649	1.1050	2.7905	2.8636	2.9606	3.5686	3.6029	3.0020
C5	1.5624	3.2076	2.6176	2.6176		2.5684	3.3694	4.2735	2.7247	2.7247	3.5030	3.5030	1.1035	3.5334	1.1041	1.1041	2.8189	2.8189
C6	1.5603	3.5098	2.6631	2.6631	2.5684		4.3437	4.1401	3.3964	3.3964	2.7285	2.7285	3.5331	1.1036	2.8193	2.8193	1.1042	1.1042
H7	2.8770	1.1045	2.2445	2.2445	3.3694	4.3437		1.7976	2.5019	2.5019	3.0988	3.0988	2.8344	4.5685	4.1127	4.1127	4.9579	4.9579
H8	3.1201	1.1047	2.2835	2.2835	4.2735	4.1401	1.7976		3.0239	3.0239	2.4969	2.4969	4.1477	3.9103	4.9732	4.9732	4.8571	4.8571
H9	2.2961	2.2867	1.1052	3.1114	2.7247	3.3964	2.5019	3.0239		3.8125	1.7992	3.9040	2.6759	3.7662	3.8102	2.7742	3.4484	4.3256
H10	2.2961	2.2867	3.1114	1.1052	2.7247	3.3964	2.5019	3.0239	3.8125		3.9040	1.7992	2.6759	3.7662	2.7742	3.8102	4.3256	3.4484
H11	2.2548	2.2438	1.1050	2.8649	3.5030	2.7285	3.0988	2.4969	1.7992	3.9040		3.1487	3.8437	2.5563	4.3896	3.6926	2.9521	3.7877
H12	2.2548	2.2438	2.8649	1.1050	3.5030	2.7285	3.0988	2.4969	3.9040	1.7992	3.1487		3.8437	2.5563	3.6926	4.3896	3.7877	2.9521
H13	2.2099	3.0437	2.7905	2.7905	1.1035	3.5331	2.8344	4.1477	2.6759	2.6759	3.8437	3.8437		4.3864	1.7887	1.7887	3.8326	3.8326
H14	2.2078	3.5685	2.8636	2.8636	3.5334	1.1036	4.5685	3.9103	3.7662	3.7662	2.5563	2.5563	4.3864		3.8331	3.8331	1.7891	1.7891
H15	2.2080	3.9420	3.5686	2.9606	1.1041	2.8193	4.1127	4.9732	3.8102	2.7742	4.3896	3.6926	1.7887	3.8331		1.7892	3.1722	2.6196
H16	2.2080	3.9420	2.9606	3.5686	1.1041	2.8193	4.1127	4.9732	2.7742	3.8102	3.6926	4.3896	1.7887	3.8331	1.7892		2.6196	3.1722
H17	2.2064	4.1966	3.0020	3.6029	2.8189	1.1042	4.9579	4.8571	3.4484	4.3256	2.9521	3.7877	3.8326	1.7891	3.1722	2.6196		1.7886
H18	2.2064	4.1966	3.6029	3.0020	2.8189	1.1042	4.9579	4.8571	4.3256	3.4484	3.7877	2.9521	3.8326	1.7891	2.6196	3.1722	1.7886

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.720		C1	C3	H9	115.865
C1	C3	H11	112.517		C1	C4	C2	89.720
C1	C4	H10	115.865		C1	C4	H12	112.517
C1	C5	H13	110.804		C1	C5	H15	110.617
C1	C5	H16	110.617		C1	C6	H14	110.777
C1	C6	H17	110.638		C1	C6	H18	110.638
C2	C3	H9	116.147		C2	C3	H11	112.646
C2	C4	H10	116.147		C2	C4	H12	112.646
C3	C1	C4	88.680		C3	C1	C5	112.411
C3	C1	C6	115.569		C3	C2	C4	89.693
C3	C2	H7	112.734		C3	C2	H8	115.918
C4	C1	C5	112.411		C4	C1	C6	115.569
C4	C2	H7	112.734		C4	C2	H8	115.918
C5	C1	C6	110.670		H7	C2	H8	108.912
H9	C3	H11	108.986		H10	C4	H12	108.986
H13	C5	H15	108.236		H13	C5	H16	108.236
H14	C6	H17	108.258		H14	C6	H18	108.258
H15	C5	H16	108.237		H17	C6	H18	108.178

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability