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

Vibrational Frequencies calculated at CCD/3-21G

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

Geometric Data calculated at CCD/3-21G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CCD/3-21G

	hartrees
Energy at 0K	-233.492152
Energy at 298.15K	-233.505690
Nuclear repulsion energy	251.961022

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/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'	3141	3054	46.57
2	A'	3115	3029	14.60
3	A'	3095	3009	38.25
4	A'	3087	3002	19.12
5	A'	3080	2995	14.34
6	A'	3062	2977	8.28
7	A'	3023	2940	20.95
8	A'	3019	2935	20.57
9	A'	1583	1539	4.59
10	A'	1574	1530	4.82
11	A'	1571	1527	1.71
12	A'	1553	1510	1.32
13	A'	1481	1440	2.41
14	A'	1464	1424	10.48
15	A'	1348	1311	5.34
16	A'	1316	1279	6.84
17	A'	1267	1232	0.54
18	A'	1224	1190	0.36
19	A'	1030	1001	0.98
20	A'	1003	975	0.33
21	A'	962	935	0.16
22	A'	897	872	0.67
23	A'	892	867	0.82
24	A'	702	682	1.49
25	A'	608	591	0.91
26	A'	393	382	0.21
27	A'	355	345	0.06
28	A'	171	166	0.00
29	A"	3119	3033	12.57
30	A"	3087	3002	45.39
31	A"	3082	2997	1.14
32	A"	3057	2973	41.07
33	A"	1585	1541	6.62
34	A"	1567	1524	0.14
35	A"	1546	1503	3.87
36	A"	1307	1271	0.74
37	A"	1292	1256	0.01
38	A"	1262	1227	0.52
39	A"	1207	1174	4.25
40	A"	1126	1095	0.24
41	A"	1037	1008	0.02
42	A"	895	870	1.45
43	A"	870	846	0.00
44	A"	801	779	0.15
45	A"	385	374	0.27
46	A"	305	297	0.01
47	A"	273	266	0.01
48	A"	238	232	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37027.9 cm^-1
Scaled (by 0.9723) Zero Point Vibrational Energy (zpe) 36002.2 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 CCD/3-21G

A	B	C
0.16166	0.10068	0.09226

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

Geometric Data calculated at CCD/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.105	0.416	0.000
C2	0.374	-1.753	0.000
C3	-0.105	-0.723	1.105
C4	-0.105	-0.723	-1.105
C5	1.235	1.185	0.000
C6	-1.307	1.374	0.000
H7	1.464	-1.866	0.000
H8	-0.104	-2.738	0.000
H9	0.547	-0.567	1.973
H10	0.547	-0.567	-1.973
H11	-1.129	-0.946	1.434
H12	-1.129	-0.946	-1.434
H13	2.085	0.487	0.000
H14	-2.249	0.806	0.000
H15	1.307	1.823	-0.894
H16	1.307	1.823	0.894
H17	-1.285	2.017	0.894
H18	-1.285	2.017	-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		2.2209	1.5863	1.5863	1.5446	1.5373	2.7693	3.1542	2.2984	2.2984	2.2272	2.2272	2.1907	2.1797	2.1844	2.1844	2.1804	2.1804
C2	2.2209		1.5846	1.5846	3.0611	3.5500	1.0963	1.0950	2.3082	2.3082	2.2285	2.2285	2.8184	3.6647	3.8019	3.8019	4.2142	4.2142
C3	1.5863	1.5846		2.2094	2.5792	2.6573	2.2338	2.2987	1.0964	3.1495	1.0987	2.7468	2.7344	2.8559	3.5308	2.9182	2.9901	3.5902
C4	1.5863	1.5846	2.2094		2.5792	2.6573	2.2338	2.2987	3.1495	1.0964	2.7468	1.0987	2.7344	2.8559	2.9182	3.5308	3.5902	2.9901
C5	1.5446	3.0611	2.5792	2.5792		2.5489	3.0593	4.1450	2.7266	2.7266	3.4905	3.4905	1.0997	3.5046	1.1007	1.1007	2.8002	2.8002
C6	1.5373	3.5500	2.6573	2.6573	2.5489		4.2635	4.2848	3.3310	3.3310	2.7334	2.7334	3.5059	1.1001	2.7989	2.7989	1.1009	1.1009
H7	2.7693	1.0963	2.2338	2.2338	3.0593	4.2635		1.7942	2.5340	2.5340	3.1029	3.1029	2.4332	4.5751	3.7987	3.7987	4.8408	4.8408
H8	3.1542	1.0950	2.2987	2.2987	4.1450	4.2848	1.7942		3.0048	3.0048	2.5142	2.5142	3.8974	4.1435	4.8571	4.8571	4.9805	4.9805
H9	2.2984	2.3082	1.0964	3.1495	2.7266	3.3310	2.5340	3.0048		3.9456	1.8001	3.8156	2.7145	3.6872	3.8090	2.7300	3.3460	4.2717
H10	2.2984	2.3082	3.1495	1.0964	2.7266	3.3310	2.5340	3.0048	3.9456		3.8156	1.8001	2.7145	3.6872	2.7300	3.8090	4.2717	3.3460
H11	2.2272	2.2285	1.0987	2.7468	3.4905	2.7334	3.1029	2.5142	1.8001	3.8156		2.8687	3.7996	2.5265	4.3612	3.7270	3.0156	3.7710
H12	2.2272	2.2285	2.7468	1.0987	3.4905	2.7334	3.1029	2.5142	3.8156	1.8001	2.8687		3.7996	2.5265	3.7270	4.3612	3.7710	3.0156
H13	2.1907	2.8184	2.7344	2.7344	1.0997	3.5059	2.4332	3.8974	2.7145	2.7145	3.7996	3.7996		4.3458	1.7857	1.7857	3.8073	3.8073
H14	2.1797	3.6647	2.8559	2.8559	3.5046	1.1001	4.5751	4.1435	3.6872	3.6872	2.5265	2.5265	4.3458		3.8053	3.8053	1.7869	1.7869
H15	2.1844	3.8019	3.5308	2.9182	1.1007	2.7989	3.7987	4.8571	3.8090	2.7300	4.3612	3.7270	1.7857	3.8053		1.7881	3.1548	2.5994
H16	2.1844	3.8019	2.9182	3.5308	1.1007	2.7989	3.7987	4.8571	2.7300	3.8090	3.7270	4.3612	1.7857	3.8053	1.7881		2.5994	3.1548
H17	2.1804	4.2142	2.9901	3.5902	2.8002	1.1009	4.8408	4.9805	3.3460	4.2717	3.0156	3.7710	3.8073	1.7869	3.1548	2.5994		1.7872
H18	2.1804	4.2142	3.5902	2.9901	2.8002	1.1009	4.8408	4.9805	4.2717	3.3460	3.7710	3.0156	3.8073	1.7869	2.5994	3.1548	1.7872

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.920		C1	C3	H9	116.723
C1	C3	H11	110.784		C1	C4	C2	88.920
C1	C4	H10	116.723		C1	C4	H12	110.784
C1	C5	H13	110.761		C1	C5	H15	110.205
C1	C5	H16	110.205		C1	C6	H14	110.375
C1	C6	H17	110.385		C1	C6	H18	110.385
C2	C3	H9	117.692		C2	C3	H11	111.006
C2	C4	H10	117.692		C2	C4	H12	111.006
C3	C1	C4	88.277		C3	C1	C5	110.927
C3	C1	C6	116.571		C3	C2	C4	88.396
C3	C2	H7	111.563		C3	C2	H8	116.970
C4	C1	C5	110.927		C4	C1	C6	116.571
C4	C2	H7	111.563		C4	C2	H8	116.970
C5	C1	C6	111.595		H7	C2	H8	109.920
H9	C3	H11	110.180		H10	C4	H12	110.180
H13	C5	H15	108.490		H13	C5	H16	108.490
H14	C6	H17	108.556		H14	C6	H18	108.556
H15	C5	H16	108.630		H17	C6	H18	108.523

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability