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

Vibrational Frequencies calculated at MP2=FULL/6-311G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-311G**

	hartrees
Energy at 0K	-235.249345
Energy at 298.15K	-235.262947
Nuclear repulsion energy	255.739680

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/6-311G**

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'	3181	3017	51.07
2	A'	3157	2994	37.13
3	A'	3153	2991	31.34
4	A'	3148	2986	10.34
5	A'	3114	2954	29.88
6	A'	3088	2929	6.76
7	A'	3061	2904	27.66
8	A'	3056	2899	25.88
9	A'	1529	1450	2.48
10	A'	1522	1444	2.45
11	A'	1511	1433	7.09
12	A'	1496	1419	0.19
13	A'	1427	1354	2.89
14	A'	1414	1341	12.31
15	A'	1338	1270	4.70
16	A'	1327	1259	4.22
17	A'	1253	1188	0.36
18	A'	1222	1159	0.24
19	A'	1036	983	0.55
20	A'	1012	960	0.53
21	A'	971	921	0.26
22	A'	947	898	0.41
23	A'	895	849	0.32
24	A'	720	683	0.76
25	A'	606	575	1.26
26	A'	401	380	0.54
27	A'	355	337	0.01
28	A'	196	186	0.00
29	A"	3153	2991	22.36
30	A"	3148	2986	33.95
31	A"	3143	2981	7.39
32	A"	3084	2926	64.17
33	A"	1522	1444	8.43
34	A"	1499	1422	0.31
35	A"	1490	1414	4.10
36	A"	1289	1222	0.66
37	A"	1266	1201	0.17
38	A"	1236	1173	0.00
39	A"	1198	1137	2.06
40	A"	1098	1042	0.05
41	A"	998	947	0.01
42	A"	962	913	2.04
43	A"	904	858	0.00
44	A"	804	762	0.17
45	A"	384	364	0.01
46	A"	303	288	0.01
47	A"	275	261	0.00
48	A"	226	214	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37057.5 cm^-1
Scaled (by 0.9486) Zero Point Vibrational Energy (zpe) 35152.8 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=FULL/6-311G**

A	B	C
0.16734	0.10419	0.09498

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

Geometric Data calculated at MP2=FULL/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.111	0.401	0.000
C2	0.410	-1.705	0.000
C3	-0.111	-0.721	1.075
C4	-0.111	-0.721	-1.075
C5	1.206	1.169	0.000
C6	-1.294	1.352	0.000
H7	1.501	-1.766	0.000
H8	-0.001	-2.717	0.000
H9	0.497	-0.559	1.970
H10	0.497	-0.559	-1.970
H11	-1.134	-0.971	1.374
H12	-1.134	-0.971	-1.374
H13	2.066	0.491	0.000
H14	-2.238	0.797	0.000
H15	1.278	1.807	-0.888
H16	1.278	1.807	0.888
H17	-1.276	1.996	0.887
H18	-1.276	1.996	-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		2.1692	1.5534	1.5534	1.5243	1.5181	2.7001	3.1200	2.2746	2.2746	2.1948	2.1948	2.1788	2.1636	2.1663	2.1663	2.1655	2.1655
C2	2.1692		1.5475	1.5475	2.9819	3.4997	1.0924	1.0923	2.2811	2.2811	2.1930	2.1930	2.7509	3.6429	3.7249	3.7249	4.1625	4.1625
C3	1.5534	1.5475		2.1495	2.5414	2.6175	2.2008	2.2700	1.0947	3.1095	1.0951	2.6657	2.7135	2.8256	3.4883	2.8899	2.9622	3.5478
C4	1.5534	1.5475	2.1495		2.5414	2.6175	2.2008	2.2700	3.1095	1.0947	2.6657	1.0951	2.7135	2.8256	2.8899	3.4883	3.5478	2.9622
C5	1.5243	2.9819	2.5414	2.5414		2.5067	2.9492	4.0689	2.7147	2.7147	3.4558	3.4558	1.0947	3.4638	1.0958	1.0958	2.7627	2.7627
C6	1.5181	3.4997	2.6175	2.6175	2.5067		4.1869	4.2698	3.2778	3.2778	2.7038	2.7038	3.4686	1.0948	2.7581	2.7581	1.0962	1.0962
H7	2.7001	1.0924	2.2008	2.2008	2.9492	4.1869		1.7771	2.5190	2.5190	3.0757	3.0757	2.3271	4.5326	3.6882	3.6882	4.7590	4.7590
H8	3.1200	1.0923	2.2700	2.2700	4.0689	4.2698	1.7771		2.9645	2.9645	2.4942	2.4942	3.8166	4.1661	4.7843	4.7843	4.9627	4.9627
H9	2.2746	2.2811	1.0947	3.1095	2.7147	3.2778	2.5190	2.9645		3.9409	1.7853	3.7438	2.7289	3.6337	3.7916	2.7163	3.2936	4.2235
H10	2.2746	2.2811	3.1095	1.0947	2.7147	3.2778	2.5190	2.9645	3.9409		3.7438	1.7853	2.7289	3.6337	2.7163	3.7916	4.2235	3.2936
H11	2.1948	2.1930	1.0951	2.6657	3.4558	2.7038	3.0757	2.4942	1.7853	3.7438		2.7479	3.7773	2.4967	4.3184	3.7107	3.0102	3.7331
H12	2.1948	2.1930	2.6657	1.0951	3.4558	2.7038	3.0757	2.4942	3.7438	1.7853	2.7479		3.7773	2.4967	3.7107	4.3184	3.7331	3.0102
H13	2.1788	2.7509	2.7135	2.7135	1.0947	3.4686	2.3271	3.8166	2.7289	2.7289	3.7773	3.7773		4.3148	1.7723	1.7723	3.7711	3.7711
H14	2.1636	3.6429	2.8256	2.8256	3.4638	1.0948	4.5326	4.1661	3.6337	3.6337	2.4967	2.4967	4.3148		3.7636	3.7636	1.7744	1.7744
H15	2.1663	3.7249	3.4883	2.8899	1.0958	2.7581	3.6882	4.7843	3.7916	2.7163	4.3184	3.7107	1.7723	3.7636		1.7757	3.1155	2.5606
H16	2.1663	3.7249	2.8899	3.4883	1.0958	2.7581	3.6882	4.7843	2.7163	3.7916	3.7107	4.3184	1.7723	3.7636	1.7757		2.5606	3.1155
H17	2.1655	4.1625	2.9622	3.5478	2.7627	1.0962	4.7590	4.9627	3.2936	4.2235	3.0102	3.7331	3.7711	1.7744	3.1155	2.5606		1.7739
H18	2.1655	4.1625	3.5478	2.9622	2.7627	1.0962	4.7590	4.9627	4.2235	3.2936	3.7331	3.0102	3.7711	1.7744	2.5606	3.1155	1.7739

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.781		C1	C3	H9	117.351
C1	C3	H11	110.738		C1	C4	C2	88.781
C1	C4	H10	117.351		C1	C4	H12	110.738
C1	C5	H13	111.541		C1	C5	H15	110.467
C1	C5	H16	110.467		C1	C6	H14	110.756
C1	C6	H17	110.821		C1	C6	H18	110.821
C2	C3	H9	118.385		C2	C3	H11	111.016
C2	C4	H10	118.385		C2	C4	H12	111.016
C3	C1	C4	87.555		C3	C1	C5	111.325
C3	C1	C6	116.899		C3	C2	C4	87.976
C3	C2	H7	111.797		C3	C2	H8	117.582
C4	C1	C5	111.325		C4	C1	C6	116.899
C4	C2	H7	111.797		C4	C2	H8	117.582
C5	C1	C6	110.958		H7	C2	H8	108.873
H9	C3	H11	109.228		H10	C4	H12	109.228
H13	C5	H15	108.010		H13	C5	H16	108.010
H14	C6	H17	108.159		H14	C6	H18	108.159
H15	C5	H16	108.232		H17	C6	H18	108.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability