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

Vibrational Frequencies calculated at CID/3-21G*

Rotational Constants (cm^-1) from geometry optimized at CID/3-21G*
See section I.F.4 to change rotational constant units

Geometric Data calculated at CID/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CID/3-21G*

	hartrees
Energy at 0K	-233.387519
Energy at 298.15K	-233.401220
Nuclear repulsion energy	253.514578

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 CID/3-21G*

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'	3236	3011	47.68
2	A'	3208	2985	15.18
3	A'	3188	2966	41.81
4	A'	3180	2959	20.18
5	A'	3176	2955	11.23
6	A'	3157	2937	9.65
7	A'	3117	2901	23.26
8	A'	3111	2895	21.71
9	A'	1625	1512	5.31
10	A'	1616	1504	3.05
11	A'	1613	1501	3.96
12	A'	1594	1483	1.44
13	A'	1526	1420	2.92
14	A'	1509	1404	11.92
15	A'	1393	1296	6.50
16	A'	1363	1268	6.70
17	A'	1308	1218	0.70
18	A'	1264	1176	0.44
19	A'	1062	988	1.12
20	A'	1034	962	0.30
21	A'	992	923	0.24
22	A'	931	866	0.98
23	A'	918	854	0.69
24	A'	726	675	1.67
25	A'	627	584	1.04
26	A'	404	376	0.20
27	A'	364	339	0.06
28	A'	169	157	0.00
29	A"	3212	2989	11.59
30	A"	3180	2959	47.60
31	A"	3173	2953	1.50
32	A"	3152	2933	45.13
33	A"	1628	1515	7.25
34	A"	1609	1497	0.15
35	A"	1588	1477	4.65
36	A"	1353	1259	0.76
37	A"	1337	1244	0.07
38	A"	1303	1212	0.67
39	A"	1250	1163	4.69
40	A"	1162	1081	0.26
41	A"	1068	994	0.02
42	A"	931	866	1.70
43	A"	903	841	0.00
44	A"	828	770	0.17
45	A"	398	370	0.31
46	A"	315	294	0.01
47	A"	283	263	0.01
48	A"	244	227	0.06

Unscaled Zero Point Vibrational Energy (zpe) 38163.8 cm^-1
Scaled (by 0.9305) Zero Point Vibrational Energy (zpe) 35511.4 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 CID/3-21G*

A	B	C
0.16360	0.10187	0.09332

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

Geometric Data calculated at CID/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.102	0.413	0.000
C2	0.364	-1.745	0.000
C3	-0.102	-0.718	1.098
C4	-0.102	-0.718	-1.098
C5	1.229	1.180	0.000
C6	-1.299	1.365	0.000
H7	1.444	-1.873	0.000
H8	-0.123	-2.717	0.000
H9	0.551	-0.566	1.956
H10	0.551	-0.566	-1.956
H11	-1.116	-0.935	1.434
H12	-1.116	-0.935	-1.434
H13	2.075	0.490	0.000
H14	-2.235	0.803	0.000
H15	1.301	1.814	-0.887
H16	1.301	1.814	0.887
H17	-1.278	2.004	0.887
H18	-1.278	2.004	-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		2.2072	1.5756	1.5756	1.5362	1.5294	2.7599	3.1302	2.2822	2.2822	2.2143	2.2143	2.1788	2.1686	2.1723	2.1723	2.1686	2.1686
C2	2.2072		1.5737	1.5737	3.0500	3.5264	1.0884	1.0873	2.2912	2.2912	2.2141	2.2141	2.8152	3.6394	3.7857	3.7857	4.1877	4.1877
C3	1.5756	1.5737		2.1952	2.5645	2.6410	2.2207	2.2812	1.0887	3.1260	1.0907	2.7360	2.7212	2.8403	3.5096	2.9021	2.9726	3.5678
C4	1.5756	1.5737	2.1952		2.5645	2.6410	2.2207	2.2812	3.1260	1.0887	2.7360	1.0907	2.7212	2.8403	2.9021	3.5096	3.5678	2.9726
C5	1.5362	3.0500	2.5645	2.5645		2.5344	3.0607	4.1249	2.7079	2.7079	3.4686	3.4686	1.0919	3.4845	1.0930	1.0930	2.7842	2.7842
C6	1.5294	3.5264	2.6410	2.6410	2.5344		4.2440	4.2486	3.3127	3.3127	2.7171	2.7171	3.4857	1.0923	2.7831	2.7831	1.0932	1.0932
H7	2.7599	1.0884	2.2207	2.2207	3.0607	4.2440		1.7799	2.5165	2.5165	3.0812	3.0812	2.4462	4.5499	3.7953	3.7953	4.8201	4.8201
H8	3.1302	1.0873	2.2812	2.2812	4.1249	4.2486	1.7799		2.9844	2.9844	2.4940	2.4940	3.8884	4.1057	4.8319	4.8319	4.9411	4.9411
H9	2.2822	2.2912	1.0887	3.1260	2.7079	3.3127	2.5165	2.9844		3.9115	1.7853	3.7956	2.6954	3.6687	3.7828	2.7147	3.3306	4.2462
H10	2.2822	2.2912	3.1260	1.0887	2.7079	3.3127	2.5165	2.9844	3.9115		3.7956	1.7853	2.6954	3.6687	2.7147	3.7828	4.2462	3.3306
H11	2.2143	2.2141	1.0907	2.7360	3.4686	2.7171	3.0812	2.4940	1.7853	3.7956		2.8682	3.7784	2.5160	4.3348	3.7015	2.9944	3.7488
H12	2.2143	2.2141	2.7360	1.0907	3.4686	2.7171	3.0812	2.4940	3.7956	1.7853	2.8682		3.7784	2.5160	3.7015	4.3348	3.7488	2.9944
H13	2.1788	2.8152	2.7212	2.7212	1.0919	3.4857	2.4462	3.8884	2.6954	2.6954	3.7784	3.7784		4.3219	1.7720	1.7720	3.7850	3.7850
H14	2.1686	3.6394	2.8403	2.8403	3.4845	1.0923	4.5499	4.1057	3.6687	3.6687	2.5160	2.5160	4.3219		3.7832	3.7832	1.7733	1.7733
H15	2.1723	3.7857	3.5096	2.9021	1.0930	2.7831	3.7953	4.8319	3.7828	2.7147	4.3348	3.7015	1.7720	3.7832		1.7744	3.1360	2.5861
H16	2.1723	3.7857	2.9021	3.5096	1.0930	2.7831	3.7953	4.8319	2.7147	3.7828	3.7015	4.3348	1.7720	3.7832	1.7744		2.5861	3.1360
H17	2.1686	4.1877	2.9726	3.5678	2.7842	1.0932	4.8201	4.9411	3.3306	4.2462	2.9944	3.7488	3.7850	1.7733	3.1360	2.5861		1.7736
H18	2.1686	4.1877	3.5678	2.9726	2.7842	1.0932	4.8201	4.9411	4.2462	3.3306	3.7488	2.9944	3.7850	1.7733	2.5861	3.1360	1.7736

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.991		C1	C3	H9	116.686
C1	C3	H11	110.988		C1	C4	C2	88.991
C1	C4	H10	116.686		C1	C4	H12	110.988
C1	C5	H13	110.868		C1	C5	H15	110.289
C1	C5	H16	110.289		C1	C6	H14	110.509
C1	C6	H17	110.451		C1	C6	H18	110.451
C2	C3	H9	117.603		C2	C3	H11	111.105
C2	C4	H10	117.603		C2	C4	H12	111.105
C3	C1	C4	88.314		C3	C1	C5	110.996
C3	C1	C6	116.536		C3	C2	C4	88.446
C3	C2	H7	111.766		C3	C2	H8	116.842
C4	C1	C5	110.996		C4	C1	C6	116.536
C4	C2	H7	111.766		C4	C2	H8	116.842
C5	C1	C6	111.524		H7	C2	H8	109.783
H9	C3	H11	110.005		H10	C4	H12	110.005
H13	C5	H15	108.397		H13	C5	H16	108.397
H14	C6	H17	108.468		H14	C6	H18	108.468
H15	C5	H16	108.532		H17	C6	H18	108.426

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability