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	-234.631294
Energy at 298.15K	-234.644905
Nuclear repulsion energy	252.597046

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'	3157	2999	66.34
2	A'	3130	2974	38.23
3	A'	3129	2973	37.88
4	A'	3123	2967	10.17
5	A'	3091	2937	27.23
6	A'	3069	2916	11.15
7	A'	3041	2889	28.47
8	A'	3037	2885	28.92
9	A'	1579	1500	4.01
10	A'	1572	1493	1.15
11	A'	1569	1491	6.61
12	A'	1557	1479	0.02
13	A'	1484	1410	1.77
14	A'	1466	1393	9.25
15	A'	1358	1291	5.33
16	A'	1330	1264	4.12
17	A'	1283	1219	1.18
18	A'	1248	1185	0.12
19	A'	1043	991	0.83
20	A'	1014	963	0.08
21	A'	984	935	0.28
22	A'	933	887	0.75
23	A'	907	862	0.45
24	A'	721	685	1.18
25	A'	616	585	1.13
26	A'	408	388	0.40
27	A'	363	345	0.03
28	A'	182	173	0.01
29	A"	3131	2975	28.69
30	A"	3125	2969	43.15
31	A"	3119	2963	5.84
32	A"	3065	2912	57.30
33	A"	1575	1496	6.04
34	A"	1558	1481	0.34
35	A"	1549	1472	3.28
36	A"	1323	1257	0.24
37	A"	1303	1238	0.12
38	A"	1271	1208	0.48
39	A"	1220	1159	3.14
40	A"	1121	1065	0.09
41	A"	1027	976	0.00
42	A"	942	895	1.91
43	A"	885	841	0.05
44	A"	817	776	0.08
45	A"	395	375	0.11
46	A"	303	288	0.01
47	A"	265	252	0.00
48	A"	233	221	0.04

Unscaled Zero Point Vibrational Energy (zpe) 37309.6 cm^-1
Scaled (by 0.9501) Zero Point Vibrational Energy (zpe) 35447.9 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
0.16296	0.10120	0.09253

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	-0.104	0.412	0.000
C2	0.383	-1.742	0.000
C3	-0.104	-0.727	1.094
C4	-0.104	-0.727	-1.094
C5	1.226	1.192	0.000
C6	-1.306	1.367	0.000
H7	1.476	-1.854	0.000
H8	-0.070	-2.741	0.000
H9	0.529	-0.573	1.978
H10	0.529	-0.573	-1.978
H11	-1.129	-0.955	1.426
H12	-1.129	-0.955	-1.426
H13	2.088	0.509	0.000
H14	-2.249	0.800	0.000
H15	1.297	1.833	-0.892
H16	1.297	1.833	0.892
H17	-1.292	2.013	0.892
H18	-1.292	2.013	-0.892

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2084	1.5795	1.5795	1.5422	1.5343	2.7625	3.1530	2.2991	2.2991	2.2247	2.2247	2.1944	2.1790	2.1860	2.1860	2.1837	2.1837
C2	2.2084		1.5699	1.5699	3.0526	3.5376	1.0980	1.0969	2.3025	2.3025	2.2222	2.2222	2.8231	3.6587	3.7960	3.7960	4.2072	4.2072
C3	1.5795	1.5699		2.1882	2.5789	2.6502	2.2279	2.2919	1.0987	3.1409	1.1004	2.7294	2.7442	2.8506	3.5304	2.9255	2.9933	3.5863
C4	1.5795	1.5699	2.1882		2.5789	2.6502	2.2279	2.2919	3.1409	1.0987	2.7294	1.1004	2.7442	2.8506	2.9255	3.5304	3.5863	2.9933
C5	1.5422	3.0526	2.5789	2.5789		2.5376	3.0565	4.1409	2.7414	2.7414	3.4908	3.4908	1.1000	3.4967	1.1009	1.1009	2.7948	2.7948
C6	1.5343	3.5376	2.6502	2.6502	2.5376		4.2553	4.2892	3.3230	3.3230	2.7298	2.7298	3.5003	1.1003	2.7905	2.7905	1.1013	1.1013
H7	2.7625	1.0980	2.2279	2.2279	3.0565	4.2553		1.7816	2.5398	2.5398	3.1021	3.1021	2.4408	4.5729	3.7977	3.7977	4.8383	4.8383
H8	3.1530	1.0969	2.2919	2.2919	4.1409	4.2892	1.7816		2.9953	2.9953	2.5187	2.5187	3.9005	4.1571	4.8563	4.8563	4.9886	4.9886
H9	2.2991	2.3025	1.0987	3.1409	2.7414	3.3230	2.5398	2.9953		3.9567	1.7888	3.8054	2.7411	3.6762	3.8235	2.7491	3.3445	4.2710
H10	2.2991	2.3025	3.1409	1.0987	2.7414	3.3230	2.5398	2.9953	3.9567		3.8054	1.7888	2.7411	3.6762	2.7491	3.8235	4.2710	3.3445
H11	2.2247	2.2222	1.1004	2.7294	3.4908	2.7298	3.1021	2.5187	1.7888	3.8054		2.8511	3.8105	2.5227	4.3620	3.7335	3.0196	3.7685
H12	2.2247	2.2222	2.7294	1.1004	3.4908	2.7298	3.1021	2.5187	3.8054	1.7888	2.8511		3.8105	2.5227	3.7335	4.3620	3.7685	3.0196
H13	2.1944	2.8231	2.7442	2.7442	1.1000	3.5003	2.4408	3.9005	2.7411	2.7411	3.8105	3.8105		4.3463	1.7821	1.7821	3.8057	3.8057
H14	2.1790	3.6587	2.8506	2.8506	3.4967	1.1003	4.5729	4.1571	3.6762	3.6762	2.5227	2.5227	4.3463		3.7993	3.7993	1.7836	1.7836
H15	2.1860	3.7960	3.5304	2.9255	1.1009	2.7905	3.7977	4.8563	3.8235	2.7491	4.3620	3.7335	1.7821	3.7993		1.7847	3.1495	2.5955
H16	2.1860	3.7960	2.9255	3.5304	1.1009	2.7905	3.7977	4.8563	2.7491	3.8235	3.7335	4.3620	1.7821	3.7993	1.7847		2.5955	3.1495
H17	2.1837	4.2072	2.9933	3.5863	2.7948	1.1013	4.8383	4.9886	3.3445	4.2710	3.0196	3.7685	3.8057	1.7836	3.1495	2.5955		1.7832
H18	2.1837	4.2072	3.5863	2.9933	2.7948	1.1013	4.8383	4.9886	4.2710	3.3445	3.7685	3.0196	3.8057	1.7836	2.5955	3.1495	1.7832

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.048		C1	C3	H9	117.148
C1	C3	H11	110.965		C1	C4	C2	89.048
C1	C4	H10	117.148		C1	C4	H12	110.965
C1	C5	H13	111.197		C1	C5	H15	110.488
C1	C5	H16	110.488		C1	C6	H14	110.516
C1	C6	H17	110.834		C1	C6	H18	110.834
C2	C3	H9	118.191		C2	C3	H11	111.438
C2	C4	H10	118.191		C2	C4	H12	111.438
C3	C1	C4	87.686		C3	C1	C5	111.399
C3	C1	C6	116.658		C3	C2	C4	88.364
C3	C2	H7	112.035		C3	C2	H8	117.403
C4	C1	C5	111.399		C4	C1	C6	116.658
C4	C2	H7	112.035		C4	C2	H8	117.403
C5	C1	C6	111.143		H7	C2	H8	108.530
H9	C3	H11	108.869		H10	C4	H12	108.869
H13	C5	H15	108.132		H13	C5	H16	108.132
H14	C6	H17	108.219		H14	C6	H18	108.219
H15	C5	H16	108.305		H17	C6	H18	108.120

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability