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

Vibrational Frequencies calculated at MP3/6-31G*

Rotational Constants (cm^-1) from geometry optimized at MP3/6-31G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP3/6-31G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP3/6-31G*

	hartrees
Energy at 0K	-235.013479
Energy at 298.15K	-235.027100
Nuclear repulsion energy	255.075590

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 MP3/6-31G*

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'	3184	2989	58.66
2	A'	3168	2974	42.20
3	A'	3165	2971	21.90
4	A'	3157	2963	13.49
5	A'	3129	2937	24.67
6	A'	3111	2920	8.50
7	A'	3088	2898	23.77
8	A'	3083	2893	22.59
9	A'	1577	1481	1.91
10	A'	1563	1467	2.58
11	A'	1555	1460	6.58
12	A'	1543	1449	0.01
13	A'	1476	1386	2.46
14	A'	1463	1373	11.52
15	A'	1374	1289	6.87
16	A'	1357	1273	1.20
17	A'	1281	1202	0.71
18	A'	1248	1171	0.16
19	A'	1047	983	0.72
20	A'	1024	961	0.47
21	A'	985	925	0.40
22	A'	958	899	0.46
23	A'	909	853	0.43
24	A'	734	689	0.93
25	A'	623	585	1.24
26	A'	408	383	0.37
27	A'	362	339	0.01
28	A'	175	165	0.01
29	A"	3165	2970	53.79
30	A"	3161	2967	0.19
31	A"	3158	2964	9.39
32	A"	3106	2915	58.02
33	A"	1566	1470	6.47
34	A"	1545	1451	0.53
35	A"	1540	1445	3.45
36	A"	1325	1243	0.15
37	A"	1296	1216	0.57
38	A"	1268	1190	0.31
39	A"	1230	1154	2.34
40	A"	1119	1050	0.05
41	A"	1018	956	0.00
42	A"	976	916	1.86
43	A"	917	860	0.00
44	A"	817	767	0.20
45	A"	394	370	0.07
46	A"	307	288	0.02
47	A"	276	259	0.00
48	A"	237	222	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37583.3 cm^-1
Scaled (by 0.9386) Zero Point Vibrational Energy (zpe) 35275.7 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 MP3/6-31G*

A	B	C
0.16633	0.10341	0.09441

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

Geometric Data calculated at MP3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.101	0.402	0.000
C2	0.375	-1.723	0.000
C3	-0.101	-0.719	1.079
C4	-0.101	-0.719	-1.079
C5	1.212	1.184	0.000
C6	-1.293	1.349	0.000
H7	1.462	-1.843	0.000
H8	-0.081	-2.716	0.000
H9	0.535	-0.568	1.958
H10	0.535	-0.568	-1.958
H11	-1.118	-0.945	1.419
H12	-1.118	-0.945	-1.419
H13	2.078	0.514	0.000
H14	-2.236	0.790	0.000
H15	1.281	1.824	-0.888
H16	1.281	1.824	0.888
H17	-1.281	1.994	0.887
H18	-1.281	1.994	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1775	1.5563	1.5563	1.5285	1.5226	2.7362	3.1184	2.2761	2.2761	2.2052	2.2052	2.1822	2.1695	2.1721	2.1721	2.1705	2.1705
C2	2.1775		1.5485	1.5485	3.0248	3.4956	1.0938	1.0934	2.2785	2.2785	2.2015	2.2015	2.8107	3.6237	3.7662	3.7662	4.1642	4.1642
C3	1.5563	1.5485		2.1582	2.5520	2.6200	2.2074	2.2699	1.0954	3.1068	1.0957	2.7063	2.7265	2.8283	3.4993	2.9007	2.9648	3.5521
C4	1.5563	1.5485	2.1582		2.5520	2.6200	2.2074	2.2699	3.1068	1.0954	2.7063	1.0957	2.7265	2.8283	2.9007	3.4993	3.5521	2.9648
C5	1.5285	3.0248	2.5520	2.5520		2.5109	3.0379	4.1092	2.7138	2.7138	3.4609	3.4609	1.0954	3.4702	1.0962	1.0962	2.7668	2.7668
C6	1.5226	3.4956	2.6200	2.6200	2.5109		4.2173	4.2422	3.2944	3.2944	2.7034	2.7034	3.4736	1.0955	2.7638	2.7638	1.0966	1.0966
H7	2.7362	1.0938	2.2074	2.2074	3.0379	4.2173		1.7731	2.5139	2.5139	3.0786	3.0786	2.4360	4.5399	3.7775	3.7775	4.7995	4.7995
H8	3.1184	1.0934	2.2699	2.2699	4.1092	4.2422	1.7731		2.9709	2.9709	2.4947	2.4947	3.8850	4.1156	4.8223	4.8223	4.9407	4.9407
H9	2.2761	2.2785	1.0954	3.1068	2.7138	3.2944	2.5139	2.9709		3.9162	1.7791	3.7784	2.7179	3.6545	3.7917	2.7250	3.3180	4.2373
H10	2.2761	2.2785	3.1068	1.0954	2.7138	3.2944	2.5139	2.9709	3.9162		3.7784	1.7791	2.7179	3.6545	2.7250	3.7917	4.2373	3.3180
H11	2.2052	2.2015	1.0957	2.7063	3.4609	2.7034	3.0786	2.4947	1.7791	3.7784		2.8373	3.7891	2.5048	4.3291	3.7020	2.9915	3.7392
H12	2.2052	2.2015	2.7063	1.0957	3.4609	2.7034	3.0786	2.4947	3.7784	1.7791	2.8373		3.7891	2.5048	3.7020	4.3291	3.7392	2.9915
H13	2.1822	2.8107	2.7265	2.7265	1.0954	3.4736	2.4360	3.8850	2.7179	2.7179	3.7891	3.7891		4.3227	1.7723	1.7723	3.7761	3.7761
H14	2.1695	3.6237	2.8283	2.8283	3.4702	1.0955	4.5399	4.1156	3.6545	3.6545	2.5048	2.5048	4.3227		3.7709	3.7709	1.7741	1.7741
H15	2.1721	3.7662	3.4993	2.9007	1.0962	2.7638	3.7775	4.8223	3.7917	2.7250	4.3291	3.7020	1.7723	3.7709		1.7751	3.1203	2.5667
H16	2.1721	3.7662	2.9007	3.4993	1.0962	2.7638	3.7775	4.8223	2.7250	3.7917	3.7020	4.3291	1.7723	3.7709	1.7751		2.5667	3.1203
H17	2.1705	4.1642	2.9648	3.5521	2.7668	1.0966	4.7995	4.9407	3.3180	4.2373	2.9915	3.7392	3.7761	1.7741	3.1203	2.5667		1.7736
H18	2.1705	4.1642	3.5521	2.9648	2.7668	1.0966	4.7995	4.9407	4.2373	3.3180	3.7392	2.9915	3.7761	1.7741	2.5667	3.1203	1.7736

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.063		C1	C3	H9	117.202
C1	C3	H11	111.321		C1	C4	C2	89.063
C1	C4	H10	117.202		C1	C4	H12	111.321
C1	C5	H13	111.472		C1	C5	H15	110.623
C1	C5	H16	110.623		C1	C6	H14	110.871
C1	C6	H17	110.889		C1	C6	H18	110.889
C2	C3	H9	118.023		C2	C3	H11	111.580
C2	C4	H10	118.023		C2	C4	H12	111.580
C3	C1	C4	87.795		C3	C1	C5	111.635
C3	C1	C6	116.625		C3	C2	C4	88.352
C3	C2	H7	112.167		C3	C2	H8	117.412
C4	C1	C5	111.635		C4	C1	C6	116.625
C4	C2	H7	112.167		C4	C2	H8	117.412
C5	C1	C6	110.768		H7	C2	H8	108.324
H9	C3	H11	108.578		H10	C4	H12	108.578
H13	C5	H15	107.935		H13	C5	H16	107.935
H14	C6	H17	108.064		H14	C6	H18	108.064
H15	C5	H16	108.125		H17	C6	H18	107.941

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability