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	-235.087323
Energy at 298.15K	-235.100982
Nuclear repulsion energy	256.388224

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'	3228	3016	50.08
2	A'	3214	3003	38.40
3	A'	3210	3000	20.39
4	A'	3198	2989	15.31
5	A'	3160	2952	29.16
6	A'	3136	2930	6.78
7	A'	3113	2909	24.88
8	A'	3108	2904	23.65
9	A'	1570	1467	1.69
10	A'	1563	1461	1.33
11	A'	1554	1452	5.58
12	A'	1538	1437	0.28
13	A'	1466	1370	1.06
14	A'	1451	1356	7.42
15	A'	1364	1275	5.08
16	A'	1352	1263	1.79
17	A'	1277	1193	0.82
18	A'	1245	1163	0.14
19	A'	1050	981	0.76
20	A'	1026	959	0.35
21	A'	986	921	0.28
22	A'	959	896	0.31
23	A'	907	848	0.51
24	A'	729	681	0.80
25	A'	614	574	1.34
26	A'	404	378	0.47
27	A'	360	336	0.02
28	A'	193	180	0.01
29	A"	3207	2997	49.26
30	A"	3203	2993	0.42
31	A"	3200	2991	10.52
32	A"	3132	2927	57.78
33	A"	1566	1463	5.78
34	A"	1544	1443	0.08
35	A"	1532	1432	1.60
36	A"	1319	1233	0.17
37	A"	1294	1209	0.26
38	A"	1263	1180	0.02
39	A"	1225	1144	1.97
40	A"	1118	1045	0.04
41	A"	1017	950	0.00
42	A"	976	912	1.55
43	A"	917	856	0.00
44	A"	814	760	0.27
45	A"	389	364	0.03
46	A"	306	286	0.02
47	A"	278	259	0.00
48	A"	239	224	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37756.4 cm^-1
Scaled (by 0.9344) Zero Point Vibrational Energy (zpe) 35279.6 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
0.16812	0.10460	0.09535

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	-0.108	0.400	0.000
C2	0.403	-1.703	0.000
C3	-0.108	-0.720	1.072
C4	-0.108	-0.720	-1.072
C5	1.203	1.171	0.000
C6	-1.292	1.347	0.000
H7	1.489	-1.775	0.000
H8	-0.009	-2.709	0.000
H9	0.498	-0.563	1.964
H10	0.498	-0.563	-1.964
H11	-1.126	-0.965	1.377
H12	-1.126	-0.965	-1.377
H13	2.062	0.501	0.000
H14	-2.230	0.794	0.000
H15	1.274	1.807	-0.883
H16	1.274	1.807	0.883
H17	-1.277	1.988	0.882
H18	-1.277	1.988	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1640	1.5499	1.5499	1.5215	1.5159	2.6985	3.1108	2.2698	2.2698	2.1897	2.1897	2.1727	2.1584	2.1610	2.1610	2.1605	2.1605
C2	2.1640		1.5418	1.5418	2.9834	3.4891	1.0880	1.0879	2.2729	2.2729	2.1859	2.1859	2.7587	3.6289	3.7227	3.7227	4.1506	4.1506
C3	1.5499	1.5418		2.1438	2.5386	2.6116	2.1941	2.2622	1.0900	3.0999	1.0904	2.6632	2.7111	2.8183	3.4809	2.8864	2.9558	3.5381
C4	1.5499	1.5418	2.1438		2.5386	2.6116	2.1941	2.2622	3.0999	1.0900	2.6632	1.0904	2.7111	2.8183	2.8864	3.4809	3.5381	2.9558
C5	1.5215	2.9834	2.5386	2.5386		2.5012	2.9604	4.0657	2.7133	2.7133	3.4475	3.4475	1.0892	3.4543	1.0904	1.0904	2.7565	2.7565
C6	1.5159	3.4891	2.6116	2.6116	2.5012		4.1809	4.2541	3.2724	3.2724	2.6961	2.6961	3.4589	1.0895	2.7519	2.7519	1.0907	1.0907
H7	2.6985	1.0880	2.1941	2.1941	2.9604	4.1809		1.7657	2.5118	2.5118	3.0641	3.0641	2.3478	4.5202	3.6962	3.6962	4.7534	4.7534
H8	3.1108	1.0879	2.2622	2.2622	4.0657	4.2541	1.7657		2.9534	2.9534	2.4868	2.4868	3.8211	4.1477	4.7778	4.7778	4.9451	4.9451
H9	2.2698	2.2729	1.0900	3.0999	2.7133	3.2724	2.5118	2.9534		3.9281	1.7732	3.7364	2.7269	3.6252	3.7847	2.7182	3.2912	4.2143
H10	2.2698	2.2729	3.0999	1.0900	2.7133	3.2724	2.5118	2.9534	3.9281		3.7364	1.7732	2.7269	3.6252	2.7182	3.7847	4.2143	3.2912
H11	2.1897	2.1859	1.0904	2.6632	3.4475	2.6961	3.0641	2.4868	1.7732	3.7364		2.7538	3.7696	2.4918	4.3071	3.6999	2.9986	3.7214
H12	2.1897	2.1859	2.6632	1.0904	3.4475	2.6961	3.0641	2.4868	3.7364	1.7732	2.7538		3.7696	2.4918	3.6999	4.3071	3.7214	2.9986
H13	2.1727	2.7587	2.7111	2.7111	1.0892	3.4589	2.3478	3.8211	2.7269	2.7269	3.7696	3.7696		4.3024	1.7626	1.7626	3.7603	3.7603
H14	2.1584	3.6289	2.8183	2.8183	3.4543	1.0895	4.5202	4.1477	3.6252	3.6252	2.4918	2.4918	4.3024		3.7530	3.7530	1.7646	1.7646
H15	2.1610	3.7227	3.4809	2.8864	1.0904	2.7519	3.6962	4.7778	3.7847	2.7182	4.3071	3.6999	1.7626	3.7530		1.7655	3.1071	2.5573
H16	2.1610	3.7227	2.8864	3.4809	1.0904	2.7519	3.6962	4.7778	2.7182	3.7847	3.6999	4.3071	1.7626	3.7530	1.7655		2.5573	3.1071
H17	2.1605	4.1506	2.9558	3.5381	2.7565	1.0907	4.7534	4.9451	3.2912	4.2143	2.9986	3.7214	3.7603	1.7646	3.1071	2.5573		1.7639
H18	2.1605	4.1506	3.5381	2.9558	2.7565	1.0907	4.7534	4.9451	4.2143	3.2912	3.7214	2.9986	3.7603	1.7646	2.5573	3.1071	1.7639

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.841		C1	C3	H9	117.524
C1	C3	H11	110.857		C1	C4	C2	88.841
C1	C4	H10	117.524		C1	C4	H12	110.857
C1	C5	H13	111.581		C1	C5	H15	110.578
C1	C5	H16	110.578		C1	C6	H14	110.821
C1	C6	H17	110.917		C1	C6	H18	110.917
C2	C3	H9	118.439		C2	C3	H11	111.130
C2	C4	H10	118.439		C2	C4	H12	111.130
C3	C1	C4	87.511		C3	C1	C5	111.482
C3	C1	C6	116.824		C3	C2	C4	88.091
C3	C2	H7	111.930		C3	C2	H8	117.653
C4	C1	C5	111.482		C4	C1	C6	116.824
C4	C2	H7	111.930		C4	C2	H8	117.653
C5	C1	C6	110.871		H7	C2	H8	108.478
H9	C3	H11	108.824		H10	C4	H12	108.824
H13	C5	H15	107.932		H13	C5	H16	107.932
H14	C6	H17	108.073		H14	C6	H18	108.073
H15	C5	H16	108.113		H17	C6	H18	107.918

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability