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

Vibrational Frequencies calculated at MP2=FULL/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at MP2=FULL/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at MP2=FULL/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/6-31+G**

	hartrees
Energy at 0K	-235.096462
Energy at 298.15K	-235.110083
Nuclear repulsion energy	256.121651

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/6-31+G**

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'	3216	3021	53.39
2	A'	3198	3004	40.42
3	A'	3195	3001	25.77
4	A'	3184	2990	18.16
5	A'	3148	2957	35.70
6	A'	3122	2932	7.74
7	A'	3098	2910	33.80
8	A'	3093	2905	32.53
9	A'	1556	1462	2.21
10	A'	1546	1452	2.74
11	A'	1536	1442	7.80
12	A'	1522	1430	0.04
13	A'	1453	1364	2.58
14	A'	1438	1351	11.45
15	A'	1353	1270	6.10
16	A'	1339	1258	2.83
17	A'	1267	1190	0.44
18	A'	1233	1158	0.26
19	A'	1043	980	0.29
20	A'	1019	957	0.65
21	A'	981	921	0.15
22	A'	952	895	0.35
23	A'	900	845	0.29
24	A'	726	682	0.78
25	A'	612	575	1.13
26	A'	405	381	0.71
27	A'	359	337	0.02
28	A'	187	175	0.00
29	A"	3192	2998	53.01
30	A"	3188	2994	0.01
31	A"	3185	2991	15.65
32	A"	3119	2929	76.12
33	A"	1546	1452	8.40
34	A"	1524	1432	0.55
35	A"	1517	1425	3.93
36	A"	1305	1226	0.63
37	A"	1279	1201	0.34
38	A"	1253	1176	0.03
39	A"	1211	1137	1.41
40	A"	1106	1039	0.04
41	A"	1007	946	0.01
42	A"	968	909	2.54
43	A"	910	854	0.03
44	A"	809	760	0.12
45	A"	388	365	0.00
46	A"	304	285	0.01
47	A"	276	260	0.00
48	A"	234	220	0.00

Unscaled Zero Point Vibrational Energy (zpe) 37500.2 cm^-1
Scaled (by 0.9392) Zero Point Vibrational Energy (zpe) 35220.2 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/6-31+G**

A	B	C
0.16782	0.10432	0.09517

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

Geometric Data calculated at MP2=FULL/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.106	0.400	0.000
C2	0.396	-1.708	0.000
C3	-0.106	-0.719	1.074
C4	-0.106	-0.719	-1.074
C5	1.205	1.174	0.000
C6	-1.291	1.348	0.000
H7	1.482	-1.797	0.000
H8	-0.031	-2.710	0.000
H9	0.509	-0.561	1.961
H10	0.509	-0.561	-1.961
H11	-1.124	-0.959	1.388
H12	-1.124	-0.959	-1.388
H13	2.065	0.504	0.000
H14	-2.230	0.794	0.000
H15	1.274	1.810	-0.884
H16	1.274	1.810	0.884
H17	-1.276	1.989	0.883
H18	-1.276	1.989	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1677	1.5511	1.5511	1.5226	1.5169	2.7105	3.1106	2.2686	2.2686	2.1930	2.1930	2.1742	2.1599	2.1622	2.1622	2.1617	2.1617
C2	2.1677		1.5442	1.5442	2.9937	3.4909	1.0888	1.0887	2.2745	2.2745	2.1905	2.1905	2.7715	3.6274	3.7327	3.7327	4.1533	4.1533
C3	1.5511	1.5442		2.1476	2.5410	2.6130	2.1990	2.2628	1.0911	3.1002	1.0913	2.6746	2.7140	2.8198	3.4837	2.8877	2.9564	3.5402
C4	1.5511	1.5442	2.1476		2.5410	2.6130	2.1990	2.2628	3.1002	1.0911	2.6746	1.0913	2.7140	2.8198	2.8877	3.4837	3.5402	2.9564
C5	1.5226	2.9937	2.5410	2.5410		2.5019	2.9834	4.0756	2.7088	2.7088	3.4495	3.4495	1.0903	3.4560	1.0914	1.0914	2.7564	2.7564
C6	1.5169	3.4909	2.6130	2.6130	2.5019		4.1920	4.2482	3.2753	3.2753	2.6975	2.6975	3.4606	1.0905	2.7520	2.7520	1.0918	1.0918
H7	2.7105	1.0888	2.1990	2.1990	2.9834	4.1920		1.7671	2.5131	2.5131	3.0683	3.0683	2.3737	4.5260	3.7194	3.7194	4.7661	4.7661
H8	3.1106	1.0887	2.2628	2.2628	4.0756	4.2482	1.7671		2.9585	2.9585	2.4867	2.4867	3.8373	4.1359	4.7869	4.7869	4.9405	4.9405
H9	2.2686	2.2745	1.0911	3.1002	2.7088	3.2753	2.5131	2.9585		3.9212	1.7755	3.7469	2.7202	3.6308	3.7814	2.7140	3.2941	4.2163
H10	2.2686	2.2745	3.1002	1.0911	2.7088	3.2753	2.5131	2.9585	3.9212		3.7469	1.7755	2.7202	3.6308	2.7140	3.7814	4.2163	3.2941
H11	2.1930	2.1905	1.0913	2.6746	3.4495	2.6975	3.0683	2.4867	1.7755	3.7469		2.7764	3.7732	2.4947	4.3105	3.6975	2.9955	3.7251
H12	2.1930	2.1905	2.6746	1.0913	3.4495	2.6975	3.0683	2.4867	3.7469	1.7755	2.7764		3.7732	2.4947	3.6975	4.3105	3.7251	2.9955
H13	2.1742	2.7715	2.7140	2.7140	1.0903	3.4606	2.3737	3.8373	2.7202	2.7202	3.7732	3.7732		4.3051	1.7646	1.7646	3.7613	3.7613
H14	2.1599	3.6274	2.8198	2.8198	3.4560	1.0905	4.5260	4.1359	3.6308	3.6308	2.4947	2.4947	4.3051		3.7541	3.7541	1.7667	1.7667
H15	2.1622	3.7327	3.4837	2.8877	1.0914	2.7520	3.7194	4.7869	3.7814	2.7140	4.3105	3.6975	1.7646	3.7541		1.7682	3.1072	2.5558
H16	2.1622	3.7327	2.8877	3.4837	1.0914	2.7520	3.7194	4.7869	2.7140	3.7814	3.6975	4.3105	1.7646	3.7541	1.7682		2.5558	3.1072
H17	2.1617	4.1533	2.9564	3.5402	2.7564	1.0918	4.7661	4.9405	3.2941	4.2163	2.9955	3.7251	3.7613	1.7667	3.1072	2.5558		1.7663
H18	2.1617	4.1533	3.5402	2.9564	2.7564	1.0918	4.7661	4.9405	4.2163	3.2941	3.7251	2.9955	3.7613	1.7667	2.5558	3.1072	1.7663

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.906		C1	C3	H9	117.259
C1	C3	H11	110.987		C1	C4	C2	88.906
C1	C4	H10	117.259		C1	C4	H12	110.987
C1	C5	H13	111.553		C1	C5	H15	110.529
C1	C5	H16	110.529		C1	C6	H14	110.804
C1	C6	H17	110.870		C1	C6	H18	110.870
C2	C3	H9	118.318		C2	C3	H11	111.276
C2	C4	H10	118.318		C2	C4	H12	111.276
C3	C1	C4	87.623		C3	C1	C5	111.516
C3	C1	C6	116.792		C3	C2	C4	88.116
C3	C2	H7	112.108		C3	C2	H8	117.465
C4	C1	C5	111.516		C4	C1	C6	116.792
C4	C2	H7	112.108		C4	C2	H8	117.465
C5	C1	C6	110.797		H7	C2	H8	108.494
H9	C3	H11	108.885		H10	C4	H12	108.885
H13	C5	H15	107.955		H13	C5	H16	107.955
H14	C6	H17	108.106		H14	C6	H18	108.106
H15	C5	H16	108.198		H17	C6	H18	107.968

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability