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

Vibrational Frequencies calculated at MP2=FULL/cc-pVTZ

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at MP2=FULL/cc-pVTZ

	hartrees
Energy at 0K	-235.392764
Energy at 298.15K	-235.406361
Nuclear repulsion energy	257.451934

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/cc-pVTZ

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'	3177	3017	42.00
2	A'	3150	2991	34.50
3	A'	3148	2989	34.19
4	A'	3144	2985	6.93
5	A'	3123	2965	22.36
6	A'	3098	2941	7.21
7	A'	3072	2916	26.35
8	A'	3067	2912	24.77
9	A'	1530	1453	3.41
10	A'	1527	1450	1.55
11	A'	1514	1438	6.88
12	A'	1500	1424	0.23
13	A'	1418	1346	3.18
14	A'	1407	1336	13.63
15	A'	1335	1267	2.50
16	A'	1320	1253	6.89
17	A'	1247	1184	0.38
18	A'	1220	1158	0.21
19	A'	1032	980	0.56
20	A'	1012	961	0.67
21	A'	964	915	0.29
22	A'	944	896	0.47
23	A'	894	848	0.26
24	A'	720	684	0.80
25	A'	607	576	1.35
26	A'	391	371	0.48
27	A'	353	336	0.01
28	A'	192	182	0.00
29	A"	3149	2990	19.28
30	A"	3143	2984	27.08
31	A"	3138	2979	11.10
32	A"	3095	2939	58.94
33	A"	1528	1450	8.57
34	A"	1505	1429	0.12
35	A"	1492	1416	4.73
36	A"	1284	1219	0.52
37	A"	1266	1202	0.12
38	A"	1236	1174	0.00
39	A"	1193	1133	2.07
40	A"	1096	1041	0.07
41	A"	995	945	0.02
42	A"	961	912	2.06
43	A"	900	855	0.00
44	A"	802	762	0.12
45	A"	381	362	0.01
46	A"	301	286	0.01
47	A"	280	265	0.00
48	A"	232	220	0.01

Unscaled Zero Point Vibrational Energy (zpe) 37040.5 cm^-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 35166.3 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/cc-pVTZ

A	B	C
0.16943	0.10561	0.09632

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

Geometric Data calculated at MP2=FULL/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.112	0.400	0.000
C2	0.406	-1.693	0.000
C3	-0.112	-0.714	1.069
C4	-0.112	-0.714	-1.069
C5	1.202	1.153	0.000
C6	-1.284	1.348	0.000
H7	1.488	-1.756	0.000
H8	-0.002	-2.696	0.000
H9	0.491	-0.554	1.958
H10	0.491	-0.554	-1.958
H11	-1.127	-0.964	1.365
H12	-1.127	-0.964	-1.365
H13	2.047	0.470	0.000
H14	-2.222	0.800	0.000
H15	1.281	1.786	-0.881
H16	1.281	1.786	0.881
H17	-1.265	1.988	0.880
H18	-1.265	1.988	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1562	1.5444	1.5444	1.5137	1.5072	2.6846	3.0983	2.2601	2.2601	2.1802	2.1802	2.1595	2.1483	2.1533	2.1533	2.1506	2.1506
C2	2.1562		1.5393	1.5393	2.9555	3.4785	1.0839	1.0830	2.2668	2.2668	2.1779	2.1779	2.7152	3.6222	3.6944	3.6944	4.1368	4.1368
C3	1.5444	1.5393		2.1387	2.5209	2.6017	2.1879	2.2548	1.0858	3.0910	1.0864	2.6491	2.6841	2.8091	3.4634	2.8682	2.9439	3.5257
C4	1.5444	1.5393	2.1387		2.5209	2.6017	2.1879	2.2548	3.0910	1.0858	2.6491	1.0864	2.6841	2.8091	2.8682	3.4634	3.5257	2.9439
C5	1.5137	2.9555	2.5209	2.5209		2.4929	2.9234	4.0333	2.6931	2.6931	3.4301	3.4301	1.0868	3.4422	1.0878	1.0878	2.7485	2.7485
C6	1.5072	3.4785	2.6017	2.6017	2.4929		4.1611	4.2421	3.2561	3.2561	2.6888	2.6888	3.4442	1.0870	2.7469	2.7469	1.0883	1.0883
H7	2.6846	1.0839	2.1879	2.1879	2.9234	4.1611		1.7618	2.5042	2.5042	3.0539	3.0539	2.2954	4.5052	3.6562	3.6562	4.7295	4.7295
H8	3.0983	1.0830	2.2548	2.2548	4.0333	4.2421	1.7618		2.9438	2.9438	2.4756	2.4756	3.7715	4.1413	4.7451	4.7451	4.9304	4.9304
H9	2.2601	2.2668	1.0858	3.0910	2.6931	3.2561	2.5042	2.9438		3.9159	1.7717	3.7185	2.7021	3.6099	3.7631	2.6946	3.2723	4.1952
H10	2.2601	2.2668	3.0910	1.0858	2.6931	3.2561	2.5042	2.9438	3.9159		3.7185	1.7717	2.7021	3.6099	2.6946	3.7631	4.1952	3.2723
H11	2.1802	2.1779	1.0864	2.6491	3.4301	2.6888	3.0539	2.4756	1.7717	3.7185		2.7295	3.7403	2.4844	4.2899	3.6870	2.9942	3.7106
H12	2.1802	2.1779	2.6491	1.0864	3.4301	2.6888	3.0539	2.4756	3.7185	1.7717	2.7295		3.7403	2.4844	3.6870	4.2899	3.7106	2.9942
H13	2.1595	2.7152	2.6841	2.6841	1.0868	3.4442	2.2954	3.7715	2.7021	2.7021	3.7403	3.7403		4.2819	1.7593	1.7593	3.7476	3.7476
H14	2.1483	3.6222	2.8091	2.8091	3.4422	1.0870	4.5052	4.1413	3.6099	3.6099	2.4844	2.4844	4.2819		3.7447	3.7447	1.7615	1.7615
H15	2.1533	3.6944	3.4634	2.8682	1.0878	2.7469	3.6562	4.7451	3.7631	2.6946	4.2899	3.6870	1.7593	3.7447		1.7620	3.1020	2.5537
H16	2.1533	3.6944	2.8682	3.4634	1.0878	2.7469	3.6562	4.7451	2.6946	3.7631	3.6870	4.2899	1.7593	3.7447	1.7620		2.5537	3.1020
H17	2.1506	4.1368	2.9439	3.5257	2.7485	1.0883	4.7295	4.9304	3.2723	4.1952	2.9942	3.7106	3.7476	1.7615	3.1020	2.5537		1.7599
H18	2.1506	4.1368	3.5257	2.9439	2.7485	1.0883	4.7295	4.9304	4.1952	3.2723	3.7106	2.9942	3.7476	1.7615	2.5537	3.1020	1.7599

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.729		C1	C3	H9	117.409
C1	C3	H11	110.729		C1	C4	C2	88.729
C1	C4	H10	117.409		C1	C4	H12	110.729
C1	C5	H13	111.221		C1	C5	H15	110.658
C1	C5	H16	110.658		C1	C6	H14	110.769
C1	C6	H17	110.871		C1	C6	H18	110.871
C2	C3	H9	118.404		C2	C3	H11	110.904
C2	C4	H10	118.404		C2	C4	H12	110.904
C3	C1	C4	87.642		C3	C1	C5	111.034
C3	C1	C6	116.975		C3	C2	C4	88.011
C3	C2	H7	111.867		C3	C2	H8	117.551
C4	C1	C5	111.034		C4	C1	C6	116.975
C4	C2	H7	111.867		C4	C2	H8	117.551
C5	C1	C6	111.215		H7	C2	H8	108.793
H9	C3	H11	109.293		H10	C4	H12	109.293
H13	C5	H15	108.008		H13	C5	H16	108.008
H14	C6	H17	108.150		H14	C6	H18	108.150
H15	C5	H16	108.171		H17	C6	H18	107.914

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability