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

Vibrational Frequencies calculated at MP2/6-31G(2df,p)

Rotational Constants (cm^-1) from geometry optimized at MP2/6-31G(2df,p)
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2/6-31G(2df,p)

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2/6-31G(2df,p)

	hartrees
Energy at 0K	-235.182517
Energy at 298.15K	-235.196062
Nuclear repulsion energy	255.887558

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 MP2/6-31G(2df,p)

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'	3205	3028	34.56
2	A'	3184	3008	26.50
3	A'	3181	3004	20.36
4	A'	3175	2999	7.86
5	A'	3138	2963	23.96
6	A'	3113	2941	4.90
7	A'	3087	2915	19.03
8	A'	3082	2911	18.91
9	A'	1533	1448	2.60
10	A'	1529	1445	0.82
11	A'	1518	1434	5.91
12	A'	1501	1418	0.27
13	A'	1431	1352	1.99
14	A'	1417	1338	10.20
15	A'	1337	1263	4.53
16	A'	1325	1252	5.11
17	A'	1251	1182	0.62
18	A'	1222	1154	0.26
19	A'	1035	977	0.97
20	A'	1011	955	0.52
21	A'	968	914	0.36
22	A'	946	893	0.40
23	A'	892	843	0.43
24	A'	717	677	0.96
25	A'	604	571	1.67
26	A'	391	370	0.32
27	A'	349	330	0.03
28	A'	187	176	0.00
29	A"	3180	3003	17.73
30	A"	3177	3000	17.93
31	A"	3172	2996	6.52
32	A"	3110	2938	47.16
33	A"	1534	1448	6.83
34	A"	1510	1426	0.08
35	A"	1494	1411	2.60
36	A"	1288	1217	0.11
37	A"	1270	1199	0.29
38	A"	1237	1168	0.12
39	A"	1197	1131	2.86
40	A"	1098	1037	0.06
41	A"	996	940	0.01
42	A"	964	910	1.55
43	A"	903	853	0.04
44	A"	797	753	0.26
45	A"	380	359	0.07
46	A"	298	282	0.02
47	A"	274	259	0.00
48	A"	232	219	0.03

Unscaled Zero Point Vibrational Energy (zpe) 37220.6 cm^-1
Scaled (by 0.9445) Zero Point Vibrational Energy (zpe) 35154.8 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 MP2/6-31G(2df,p)

A	B	C
0.16746	0.10420	0.09509

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

Geometric Data calculated at MP2/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.110	0.400	0.000
C2	0.404	-1.706	0.000
C3	-0.110	-0.720	1.076
C4	-0.110	-0.720	-1.076
C5	1.206	1.168	0.000
C6	-1.291	1.352	0.000
H7	1.492	-1.779	0.000
H8	-0.011	-2.713	0.000
H9	0.500	-0.562	1.968
H10	0.500	-0.562	-1.968
H11	-1.129	-0.967	1.382
H12	-1.129	-0.967	-1.382
H13	2.066	0.495	0.000
H14	-2.236	0.803	0.000
H15	1.280	1.807	-0.885
H16	1.280	1.807	0.885
H17	-1.275	1.996	0.884
H18	-1.275	1.996	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1679	1.5534	1.5534	1.5232	1.5168	2.7045	3.1153	2.2736	2.2736	2.1953	2.1953	2.1773	2.1637	2.1659	2.1659	2.1644	2.1644
C2	2.1679		1.5468	1.5468	2.9838	3.4958	1.0901	1.0897	2.2779	2.2779	2.1919	2.1919	2.7572	3.6414	3.7264	3.7264	4.1596	4.1596
C3	1.5534	1.5468		2.1517	2.5405	2.6164	2.2006	2.2671	1.0918	3.1079	1.0925	2.6721	2.7138	2.8277	3.4870	2.8901	2.9619	3.5461
C4	1.5534	1.5468	2.1517		2.5405	2.6164	2.2006	2.2671	3.1079	1.0918	2.6721	1.0925	2.7138	2.8277	2.8901	3.4870	3.5461	2.9619
C5	1.5232	2.9838	2.5405	2.5405		2.5038	2.9612	4.0679	2.7135	2.7135	3.4528	3.4528	1.0923	3.4609	1.0933	1.0933	2.7604	2.7604
C6	1.5168	3.4958	2.6164	2.6164	2.5038		4.1887	4.2616	3.2774	3.2774	2.7043	2.7043	3.4645	1.0924	2.7570	2.7570	1.0937	1.0937
H7	2.7045	1.0901	2.2006	2.2006	2.9612	4.1887		1.7695	2.5171	2.5171	3.0717	3.0717	2.3450	4.5340	3.6992	3.6992	4.7630	4.7630
H8	3.1153	1.0897	2.2671	2.2671	4.0679	4.2616	1.7695		2.9599	2.9599	2.4914	2.4914	3.8214	4.1605	4.7832	4.7832	4.9553	4.9553
H9	2.2736	2.2779	1.0918	3.1079	2.7135	3.2774	2.5171	2.9599		3.9352	1.7779	3.7466	2.7274	3.6356	3.7885	2.7187	3.2968	4.2217
H10	2.2736	2.2779	3.1079	1.0918	2.7135	3.2774	2.5171	2.9599	3.9352		3.7466	1.7779	2.7274	3.6356	2.7187	3.7885	4.2217	3.2968
H11	2.1953	2.1919	1.0925	2.6721	3.4528	2.7043	3.0717	2.4914	1.7779	3.7466		2.7638	3.7751	2.5034	4.3168	3.7075	3.0085	3.7330
H12	2.1953	2.1919	2.6721	1.0925	3.4528	2.7043	3.0717	2.4914	3.7466	1.7779	2.7638		3.7751	2.5034	3.7075	4.3168	3.7330	3.0085
H13	2.1773	2.7572	2.7138	2.7138	1.0923	3.4645	2.3450	3.8214	2.7274	2.7274	3.7751	3.7751		4.3123	1.7665	1.7665	3.7675	3.7675
H14	2.1637	3.6414	2.8277	2.8277	3.4609	1.0924	4.5340	4.1605	3.6356	3.6356	2.5034	2.5034	4.3123		3.7618	3.7618	1.7686	1.7686
H15	2.1659	3.7264	3.4870	2.8901	1.0933	2.7570	3.6992	4.7832	3.7885	2.7187	4.3168	3.7075	1.7665	3.7618		1.7691	3.1129	2.5621
H16	2.1659	3.7264	2.8901	3.4870	1.0933	2.7570	3.6992	4.7832	2.7187	3.7885	3.7075	4.3168	1.7665	3.7618	1.7691		2.5621	3.1129
H17	2.1644	4.1596	2.9619	3.5461	2.7604	1.0937	4.7630	4.9553	3.2968	4.2217	3.0085	3.7330	3.7675	1.7686	3.1129	2.5621		1.7671
H18	2.1644	4.1596	3.5461	2.9619	2.7604	1.0937	4.7630	4.9553	4.2217	3.2968	3.7330	3.0085	3.7675	1.7686	2.5621	3.1129	1.7671

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.736		C1	C3	H9	117.459
C1	C3	H11	110.931		C1	C4	C2	88.736
C1	C4	H10	117.459		C1	C4	H12	110.931
C1	C5	H13	111.646		C1	C5	H15	110.670
C1	C5	H16	110.670		C1	C6	H14	110.998
C1	C6	H17	110.971		C1	C6	H18	110.971
C2	C3	H9	118.357		C2	C3	H11	111.131
C2	C4	H10	118.357		C2	C4	H12	111.131
C3	C1	C4	87.665		C3	C1	C5	111.325
C3	C1	C6	116.894		C3	C2	C4	88.137
C3	C2	H7	111.975		C3	C2	H8	117.554
C4	C1	C5	111.325		C4	C1	C6	116.894
C4	C2	H7	111.975		C4	C2	H8	117.554
C5	C1	C6	110.894		H7	C2	H8	108.537
H9	C3	H11	108.963		H10	C4	H12	108.963
H13	C5	H15	107.855		H13	C5	H16	107.855
H14	C6	H17	107.998		H14	C6	H18	107.998
H15	C5	H16	108.004		H17	C6	H18	107.768

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability