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

Vibrational Frequencies calculated at MP2/CEP-31G

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

Geometric Data calculated at MP2/CEP-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/CEP-31G

	hartrees
Energy at 0K	-40.272813
Energy at 298.15K	-40.286234
Nuclear repulsion energy	139.407367

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/CEP-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'	3152	3046	113.21
2	A'	3119	3014	52.20
3	A'	3115	3010	78.59
4	A'	3110	3005	8.81
5	A'	3068	2965	52.18
6	A'	3043	2940	12.26
7	A'	3010	2909	42.40
8	A'	3008	2906	50.32
9	A'	1534	1482	3.96
10	A'	1526	1474	1.94
11	A'	1518	1467	7.37
12	A'	1508	1457	0.42
13	A'	1449	1400	3.45
14	A'	1432	1384	11.44
15	A'	1341	1296	7.30
16	A'	1320	1276	6.31
17	A'	1265	1223	1.38
18	A'	1221	1179	0.65
19	A'	1027	992	0.97
20	A'	991	957	0.23
21	A'	965	933	0.57
22	A'	925	894	1.46
23	A'	882	853	1.06
24	A'	715	690	2.62
25	A'	603	583	1.29
26	A'	393	380	0.45
27	A'	345	334	0.00
28	A'	169	164	0.00
29	A"	3123	3018	27.62
30	A"	3115	3010	74.93
31	A"	3108	3003	12.39
32	A"	3040	2937	104.87
33	A"	1526	1475	6.85
34	A"	1510	1459	4.00
35	A"	1507	1456	2.92
36	A"	1299	1256	0.02
37	A"	1274	1231	0.18
38	A"	1245	1203	1.89
39	A"	1201	1160	5.03
40	A"	1100	1063	0.05
41	A"	1003	969	0.00
42	A"	934	903	3.44
43	A"	883	854	0.44
44	A"	810	782	0.16
45	A"	382	369	0.15
46	A"	295	285	0.01
47	A"	255	246	0.02
48	A"	216	209	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36789.5 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 35549.7 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 MP2/CEP-31G

A	B	C
0.15832	0.09813	0.08987

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

Geometric Data calculated at MP2/CEP-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.103	0.416	0.000
C2	0.371	-1.777	0.000
C3	-0.103	-0.733	1.113
C4	-0.103	-0.733	-1.113
C5	1.247	1.209	0.000
C6	-1.320	1.391	0.000
H7	1.472	-1.919	0.000
H8	-0.126	-2.770	0.000
H9	0.560	-0.580	1.993
H10	0.560	-0.580	-1.993
H11	-1.135	-0.956	1.463
H12	-1.135	-0.956	-1.463
H13	2.118	0.516	0.000
H14	-2.277	0.823	0.000
H15	1.318	1.855	-0.904
H16	1.318	1.855	0.904
H17	-1.302	2.044	0.902
H18	-1.302	2.044	-0.902

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2432	1.5997	1.5997	1.5661	1.5598	2.8157	3.1855	2.3241	2.3241	2.2560	2.2560	2.2229	2.2118	2.2156	2.2156	2.2145	2.2145
C2	2.2432		1.5978	1.5978	3.1119	3.5909	1.1102	1.1101	2.3321	2.3321	2.2544	2.2544	2.8824	3.7108	3.8608	3.8608	4.2679	4.2679
C3	1.5997	1.5978		2.2263	2.6142	2.6894	2.2636	2.3210	1.1120	3.1794	1.1125	2.7846	2.7803	2.8961	3.5758	2.9603	3.0328	3.6350
C4	1.5997	1.5978	2.2263		2.6142	2.6894	2.2636	2.3210	3.1794	1.1120	2.7846	1.1125	2.7803	2.8961	2.9603	3.5758	3.6350	3.0328
C5	1.5661	3.1119	2.6142	2.6142		2.5743	3.1353	4.2089	2.7645	2.7645	3.5364	3.5364	1.1125	3.5455	1.1131	1.1131	2.8307	2.8307
C6	1.5598	3.5909	2.6894	2.6894	2.5743		4.3298	4.3286	3.3750	3.3750	2.7722	2.7722	3.5477	1.1123	2.8277	2.8277	1.1138	1.1138
H7	2.8157	1.1102	2.2636	2.2636	3.1353	4.3298		1.8104	2.5676	2.5676	3.1405	3.1405	2.5184	4.6442	3.8832	3.8832	4.9207	4.9207
H8	3.1855	1.1101	2.3210	2.3210	4.2089	4.3286	1.8104		3.0390	3.0390	2.5393	2.5393	3.9785	4.1874	4.9286	4.9286	5.0371	5.0371
H9	2.3241	2.3321	1.1120	3.1794	2.7645	3.3750	2.5676	3.0390		3.9851	1.8153	3.8677	2.7563	3.7400	3.8590	2.7732	3.3980	4.3281
H10	2.3241	2.3321	3.1794	1.1120	2.7645	3.3750	2.5676	3.0390	3.9851		3.8677	1.8153	2.7563	3.7400	2.7732	3.8590	4.3281	3.3980
H11	2.2560	2.2544	1.1125	2.7846	3.5364	2.7722	3.1405	2.5393	1.8153	3.8677		2.9269	3.8586	2.5714	4.4189	3.7732	3.0574	3.8244
H12	2.2560	2.2544	2.7846	1.1125	3.5364	2.7722	3.1405	2.5393	3.8677	1.8153	2.9269		3.8586	2.5714	3.7732	4.4189	3.8244	3.0574
H13	2.2229	2.8824	2.7803	2.7803	1.1125	3.5477	2.5184	3.9785	2.7563	2.7563	3.8586	3.8586		4.4054	1.8025	1.8025	3.8531	3.8531
H14	2.2118	3.7108	2.8961	2.8961	3.5455	1.1123	4.6442	4.1874	3.7400	3.7400	2.5714	2.5714	4.4054		3.8482	3.8482	1.8040	1.8040
H15	2.2156	3.8608	3.5758	2.9603	1.1131	2.8277	3.8832	4.9286	3.8590	2.7732	4.4189	3.7732	1.8025	3.8482		1.8071	3.1881	2.6277
H16	2.2156	3.8608	2.9603	3.5758	1.1131	2.8277	3.8832	4.9286	2.7732	3.8590	3.7732	4.4189	1.8025	3.8482	1.8071		2.6277	3.1881
H17	2.2145	4.2679	3.0328	3.6350	2.8307	1.1138	4.9207	5.0371	3.3980	4.3281	3.0574	3.8244	3.8531	1.8040	3.1881	2.6277		1.8034
H18	2.2145	4.2679	3.6350	3.0328	2.8307	1.1138	4.9207	5.0371	4.3281	3.3980	3.8244	3.0574	3.8531	1.8040	2.6277	3.1881	1.8034

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.105		C1	C3	H9	116.833
C1	C3	H11	111.293		C1	C4	C2	89.105
C1	C4	H10	116.833		C1	C4	H12	111.293
C1	C5	H13	111.036		C1	C5	H15	110.428
C1	C5	H16	110.428		C1	C6	H14	110.616
C1	C6	H17	110.743		C1	C6	H18	110.743
C2	C3	H9	117.659		C2	C3	H11	111.306
C2	C4	H10	117.659		C2	C4	H12	111.306
C3	C1	C4	88.189		C3	C1	C5	111.328
C3	C1	C6	116.678		C3	C2	C4	88.324
C3	C2	H7	112.165		C3	C2	H8	116.846
C4	C1	C5	111.328		C4	C1	C6	116.678
C4	C2	H7	112.165		C4	C2	H8	116.846
C5	C1	C6	110.880		H7	C2	H8	109.256
H9	C3	H11	109.378		H10	C4	H12	109.378
H13	C5	H15	108.165		H13	C5	H16	108.165
H14	C6	H17	108.266		H14	C6	H18	108.266
H15	C5	H16	108.531		H17	C6	H18	108.109

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability