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

Vibrational Frequencies calculated at HF/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 G2

	hartrees
Energy at 0K	-235.319926
Energy at 298.15K	-235.334348
Nuclear repulsion energy	255.511018

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 HF/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'	3284	3094	111.09
2	A'	3258	3069	53.60
3	A'	3256	3068	61.32
4	A'	3250	3062	9.24
5	A'	3235	3048	19.66
6	A'	3218	3032	22.50
7	A'	3193	3009	36.62
8	A'	3186	3002	33.54
9	A'	1666	1570	0.79
10	A'	1648	1553	1.63
11	A'	1638	1544	4.15
12	A'	1628	1534	0.07
13	A'	1570	1480	0.69
14	A'	1557	1467	5.50
15	A'	1461	1377	3.17
16	A'	1428	1346	1.50
17	A'	1351	1272	3.35
18	A'	1323	1246	0.49
19	A'	1091	1028	0.28
20	A'	1067	1005	0.26
21	A'	1030	971	0.24
22	A'	994	937	0.21
23	A'	943	889	0.47
24	A'	765	721	0.61
25	A'	652	614	0.76
26	A'	422	397	0.35
27	A'	373	351	0.00
28	A'	148	140	0.00
29	A"	3260	3072	29.08
30	A"	3253	3065	67.67
31	A"	3243	3056	8.57
32	A"	3215	3029	89.39
33	A"	1655	1559	4.30
34	A"	1632	1538	0.17
35	A"	1628	1534	1.51
36	A"	1421	1339	0.00
37	A"	1391	1310	0.33
38	A"	1346	1268	0.14
39	A"	1311	1236	1.69
40	A"	1191	1123	0.04
41	A"	1080	1017	0.00
42	A"	1014	955	1.76
43	A"	959	904	0.08
44	A"	857	807	0.06
45	A"	417	392	0.03
46	A"	323	305	0.01
47	A"	292	276	0.00
48	A"	245	230	0.01

Unscaled Zero Point Vibrational Energy (zpe) 39184.4 cm^-1
Scaled (by 0.9422) Zero Point Vibrational Energy (zpe) 36919.5 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
0.16762	0.10427	0.09510

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	-0.107	0.400	0.000
C2	0.396	-1.707	0.000
C3	-0.107	-0.719	1.073
C4	-0.107	-0.719	-1.073
C5	1.205	1.173	0.000
C6	-1.291	1.348	0.000
H7	1.486	-1.796	0.000
H8	-0.030	-2.714	0.000
H9	0.509	-0.563	1.966
H10	0.509	-0.563	-1.966
H11	-1.127	-0.961	1.390
H12	-1.127	-0.961	-1.390
H13	2.069	0.501	0.000
H14	-2.234	0.793	0.000
H15	1.276	1.813	-0.887
H16	1.276	1.813	0.887
H17	-1.277	1.993	0.886
H18	-1.277	1.993	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1668	1.5508	1.5508	1.5226	1.5170	2.7125	3.1154	2.2737	2.2737	2.1969	2.1969	2.1782	2.1635	2.1662	2.1662	2.1657	2.1657
C2	2.1668		1.5431	1.5431	2.9920	3.4904	1.0930	1.0933	2.2775	2.2775	2.1930	2.1930	2.7709	3.6291	3.7350	3.7350	4.1564	4.1564
C3	1.5508	1.5431		2.1465	2.5405	2.6131	2.2014	2.2667	1.0954	3.1045	1.0954	2.6771	2.7159	2.8222	3.4875	2.8907	2.9596	3.5444
C4	1.5508	1.5431	2.1465		2.5405	2.6131	2.2014	2.2667	3.1045	1.0954	2.6771	1.0954	2.7159	2.8222	2.8907	3.4875	3.5444	2.9596
C5	1.5226	2.9920	2.5405	2.5405		2.5023	2.9821	4.0789	2.7131	2.7131	3.4534	3.4534	1.0944	3.4605	1.0955	1.0955	2.7598	2.7598
C6	1.5170	3.4904	2.6131	2.6131	2.5023		4.1945	4.2536	3.2794	3.2794	2.7002	2.7002	3.4652	1.0946	2.7551	2.7551	1.0959	1.0959
H7	2.7125	1.0930	2.2014	2.2014	2.9821	4.1945		1.7721	2.5175	2.5175	3.0748	3.0748	2.3702	4.5319	3.7217	3.7217	4.7717	4.7717
H8	3.1154	1.0933	2.2667	2.2667	4.0789	4.2536	1.7721		2.9637	2.9637	2.4918	2.4918	3.8402	4.1422	4.7941	4.7941	4.9493	4.9493
H9	2.2737	2.2775	1.0954	3.1045	2.7131	3.2794	2.5175	2.9637		3.9312	1.7796	3.7543	2.7258	3.6368	3.7901	2.7191	3.2991	4.2250
H10	2.2737	2.2775	3.1045	1.0954	2.7131	3.2794	2.5175	2.9637	3.9312		3.7543	1.7796	2.7258	3.6368	2.7191	3.7901	4.2250	3.2991
H11	2.1969	2.1930	1.0954	2.6771	3.4534	2.7002	3.0748	2.4918	1.7796	3.7543		2.7798	3.7798	2.4967	4.3186	3.7041	3.0003	3.7320
H12	2.1969	2.1930	2.6771	1.0954	3.4534	2.7002	3.0748	2.4918	3.7543	1.7796	2.7798		3.7798	2.4967	3.7041	4.3186	3.7320	3.0003
H13	2.1782	2.7709	2.7159	2.7159	1.0944	3.4652	2.3702	3.8402	2.7258	2.7258	3.7798	3.7798		4.3133	1.7706	1.7706	3.7688	3.7688
H14	2.1635	3.6291	2.8222	2.8222	3.4605	1.0946	4.5319	4.1422	3.6368	3.6368	2.4967	2.4967	4.3133		3.7613	3.7613	1.7727	1.7727
H15	2.1662	3.7350	3.4875	2.8907	1.0955	2.7551	3.7217	4.7941	3.7901	2.7191	4.3186	3.7041	1.7706	3.7613		1.7734	3.1129	2.5588
H16	2.1662	3.7350	2.8907	3.4875	1.0955	2.7551	3.7217	4.7941	2.7191	3.7901	3.7041	4.3186	1.7706	3.7613	1.7734		2.5588	3.1129
H17	2.1657	4.1564	2.9596	3.5444	2.7598	1.0959	4.7717	4.9493	3.2991	4.2250	3.0003	3.7320	3.7688	1.7727	3.1129	2.5588		1.7720
H18	2.1657	4.1564	3.5444	2.9596	2.7598	1.0959	4.7717	4.9493	4.2250	3.2991	3.7320	3.0003	3.7688	1.7727	2.5588	3.1129	1.7720

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.394		C1	C3	H9	116.909
C1	C3	H11	111.967		C1	C4	C2	89.394
C1	C4	H10	116.909		C1	C4	H12	111.967
C1	C5	H13	111.697		C1	C5	H15	110.861
C1	C5	H16	110.861		C1	C6	H14	111.265
C1	C6	H17	111.050		C1	C6	H18	111.050
C2	C3	H9	117.412		C2	C3	H11	111.943
C2	C4	H10	117.412		C2	C4	H12	111.943
C3	C1	C4	88.043		C3	C1	C5	111.952
C3	C1	C6	116.359		C3	C2	C4	88.748
C3	C2	H7	112.594		C3	C2	H8	116.922
C4	C1	C5	111.952		C4	C1	C6	116.359
C4	C2	H7	112.594		C4	C2	H8	116.922
C5	C1	C6	110.545		H7	C2	H8	108.183
H9	C3	H11	108.311		H10	C4	H12	108.311
H13	C5	H15	107.671		H13	C5	H16	107.671
H14	C6	H17	107.786		H14	C6	H18	107.786
H15	C5	H16	107.915		H17	C6	H18	107.741

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability