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

Vibrational Frequencies calculated at CCD/cc-pVDZ

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

Geometric Data calculated at CCD/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/cc-pVDZ

	hartrees
Energy at 0K	-235.119339
Energy at 298.15K	-235.132868
Nuclear repulsion energy	253.632660

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 CCD/cc-pVDZ

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'	3161	3024	61.40
2	A'	3142	3006	42.38
3	A'	3139	3003	24.11
4	A'	3133	2997	11.49
5	A'	3100	2966	26.31
6	A'	3080	2947	10.53
7	A'	3053	2921	27.88
8	A'	3048	2916	26.53
9	A'	1515	1449	1.29
10	A'	1504	1438	2.22
11	A'	1492	1427	4.66
12	A'	1478	1414	0.20
13	A'	1425	1363	1.24
14	A'	1416	1355	6.93
15	A'	1342	1284	4.77
16	A'	1327	1269	0.92
17	A'	1251	1197	1.21
18	A'	1215	1163	0.30
19	A'	1027	983	0.36
20	A'	1004	961	0.35
21	A'	962	920	0.24
22	A'	940	900	0.20
23	A'	889	851	0.21
24	A'	715	684	0.62
25	A'	611	585	1.06
26	A'	395	378	0.41
27	A'	350	335	0.01
28	A'	168	161	0.00
29	A"	3138	3003	33.69
30	A"	3136	3000	22.92
31	A"	3130	2994	8.07
32	A"	3076	2943	63.95
33	A"	1507	1441	5.99
34	A"	1484	1420	0.18
35	A"	1475	1412	2.72
36	A"	1293	1237	0.01
37	A"	1267	1212	0.40
38	A"	1232	1179	0.03
39	A"	1200	1148	1.32
40	A"	1089	1042	0.03
41	A"	989	946	0.02
42	A"	958	917	1.51
43	A"	898	859	0.00
44	A"	792	758	0.08
45	A"	386	369	0.01
46	A"	301	288	0.01
47	A"	275	263	0.00
48	A"	229	219	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36868.9 cm^-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 35272.5 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 CCD/cc-pVDZ

A	B	C
0.16455	0.10236	0.09348

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

Geometric Data calculated at CCD/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.405	0.000
C2	0.378	-1.730	0.000
C3	-0.102	-0.723	1.085
C4	-0.102	-0.723	-1.085
C5	1.217	1.188	0.000
C6	-1.299	1.356	0.000
H7	1.475	-1.850	0.000
H8	-0.082	-2.732	0.000
H9	0.539	-0.571	1.972
H10	0.539	-0.571	-1.972
H11	-1.128	-0.953	1.423
H12	-1.128	-0.953	-1.423
H13	2.091	0.512	0.000
H14	-2.252	0.796	0.000
H15	1.288	1.834	-0.895
H16	1.288	1.834	0.895
H17	-1.286	2.007	0.894
H18	-1.286	2.007	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1885	1.5647	1.5647	1.5344	1.5286	2.7514	3.1370	2.2915	2.2915	2.2187	2.2187	2.1961	2.1851	2.1856	2.1856	2.1838	2.1838
C2	2.1885		1.5568	1.5568	3.0368	3.5124	1.1034	1.1027	2.2931	2.2931	2.2138	2.2138	2.8220	3.6469	3.7861	3.7861	4.1879	4.1879
C3	1.5647	1.5568		2.1701	2.5631	2.6323	2.2216	2.2838	1.1047	3.1271	1.1050	2.7200	2.7411	2.8469	3.5201	2.9163	2.9815	3.5737
C4	1.5647	1.5568	2.1701		2.5631	2.6323	2.2216	2.2838	3.1271	1.1047	2.7200	1.1050	2.7411	2.8469	2.9163	3.5201	3.5737	2.9815
C5	1.5344	3.0368	2.5631	2.5631		2.5216	3.0489	4.1303	2.7282	2.7282	3.4803	3.4803	1.1053	3.4911	1.1062	1.1062	2.7811	2.7811
C6	1.5286	3.5124	2.6323	2.6323	2.5216		4.2391	4.2650	3.3132	3.3132	2.7174	2.7174	3.4937	1.1053	2.7789	2.7789	1.1067	1.1067
H7	2.7514	1.1034	2.2216	2.2216	3.0489	4.2391		1.7904	2.5299	2.5299	3.0999	3.0999	2.4408	4.5706	3.7956	3.7956	4.8268	4.8268
H8	3.1370	1.1027	2.2838	2.2838	4.1303	4.2650	1.7904		2.9909	2.9909	2.5072	2.5072	3.9053	4.1417	4.8508	4.8508	4.9709	4.9709
H9	2.2915	2.2931	1.1047	3.1271	2.7282	3.3132	2.5299	2.9909		3.9438	1.7964	3.8018	2.7335	3.6803	3.8166	2.7393	3.3372	4.2652
H10	2.2915	2.2931	3.1271	1.1047	2.7282	3.3132	2.5299	2.9909	3.9438		3.8018	1.7964	2.7335	3.6803	2.7393	3.8166	4.2652	3.3372
H11	2.2187	2.2138	1.1050	2.7200	3.4803	2.7174	3.0999	2.5072	1.7964	3.8018		2.8466	3.8132	2.5191	4.3569	3.7263	3.0111	3.7628
H12	2.2187	2.2138	2.7200	1.1050	3.4803	2.7174	3.0999	2.5072	3.8018	1.7964	2.8466		3.8132	2.5191	3.7263	4.3569	3.7628	3.0111
H13	2.1961	2.8220	2.7411	2.7411	1.1053	3.4937	2.4408	3.9053	2.7335	2.7335	3.8132	3.8132		4.3526	1.7874	1.7874	3.8000	3.8000
H14	2.1851	3.6469	2.8469	2.8469	3.4911	1.1053	4.5706	4.1417	3.6803	3.6803	2.5191	2.5191	4.3526		3.7961	3.7961	1.7891	1.7891
H15	2.1856	3.7861	3.5201	2.9163	1.1062	2.7789	3.7956	4.8508	3.8166	2.7393	4.3569	3.7263	1.7874	3.7961		1.7909	3.1396	2.5795
H16	2.1856	3.7861	2.9163	3.5201	1.1062	2.7789	3.7956	4.8508	2.7393	3.8166	3.7263	4.3569	1.7874	3.7961	1.7909		2.5795	3.1396
H17	2.1838	4.1879	2.9815	3.5737	2.7811	1.1067	4.8268	4.9709	3.3372	4.2652	3.0111	3.7628	3.8000	1.7891	3.1396	2.5795		1.7889
H18	2.1838	4.1879	3.5737	2.9815	2.7811	1.1067	4.8268	4.9709	4.2652	3.3372	3.7628	3.0111	3.8000	1.7891	2.5795	3.1396	1.7889

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.030		C1	C3	H9	117.242
C1	C3	H11	111.250		C1	C4	C2	89.030
C1	C4	H10	117.242		C1	C4	H12	111.250
C1	C5	H13	111.574		C1	C5	H15	110.681
C1	C5	H16	110.681		C1	C6	H14	111.100
C1	C6	H17	110.910		C1	C6	H18	110.910
C2	C3	H9	117.993		C2	C3	H11	111.415
C2	C4	H10	117.993		C2	C4	H12	111.415
C3	C1	C4	87.809		C3	C1	C5	111.590
C3	C1	C6	116.629		C3	C2	C4	88.368
C3	C2	H7	112.131		C3	C2	H8	117.332
C4	C1	C5	111.590		C4	C1	C6	116.629
C4	C2	H7	112.131		C4	C2	H8	117.332
C5	C1	C6	110.821		H7	C2	H8	108.497
H9	C3	H11	108.775		H10	C4	H12	108.775
H13	C5	H15	107.843		H13	C5	H16	107.843
H14	C6	H17	107.967		H14	C6	H18	107.967
H15	C5	H16	108.081		H17	C6	H18	107.849

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability