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

Vibrational Frequencies calculated at QCISD/3-21G*

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

Geometric Data calculated at QCISD/3-21G*

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at QCISD/3-21G*

	hartrees
Energy at 0K	-233.495838
Energy at 298.15K	-233.509327
Nuclear repulsion energy	251.753764

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 QCISD/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'	3130	3008	47.85
2	A'	3103	2983	14.78
3	A'	3082	2962	40.70
4	A'	3074	2954	20.06
5	A'	3069	2950	13.35
6	A'	3050	2931	8.71
7	A'	3011	2894	22.25
8	A'	3006	2889	21.53
9	A'	1579	1517	4.20
10	A'	1570	1509	5.17
11	A'	1566	1505	1.08
12	A'	1549	1488	1.34
13	A'	1477	1419	2.11
14	A'	1460	1403	9.58
15	A'	1342	1290	4.95
16	A'	1309	1258	6.86
17	A'	1262	1213	0.61
18	A'	1219	1172	0.38
19	A'	1027	987	0.89
20	A'	998	959	0.33
21	A'	957	919	0.13
22	A'	890	856	0.30
23	A'	887	853	1.14
24	A'	697	670	1.48
25	A'	604	581	0.89
26	A'	391	376	0.23
27	A'	353	340	0.05
28	A'	171	164	0.00
29	A"	3107	2986	12.99
30	A"	3074	2954	47.45
31	A"	3068	2949	1.02
32	A"	3046	2927	42.46
33	A"	1581	1520	6.40
34	A"	1564	1503	0.13
35	A"	1541	1481	3.34
36	A"	1302	1251	0.63
37	A"	1287	1236	0.00
38	A"	1256	1207	0.49
39	A"	1202	1155	4.17
40	A"	1122	1079	0.24
41	A"	1033	993	0.02
42	A"	887	852	1.42
43	A"	865	831	0.00
44	A"	797	766	0.14
45	A"	383	368	0.25
46	A"	304	292	0.01
47	A"	273	262	0.01
48	A"	238	229	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36880.0 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 35445.3 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 QCISD/3-21G*

A	B	C
0.16140	0.10050	0.09211

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

Geometric Data calculated at QCISD/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.106	0.416	0.000
C2	0.377	-1.754	0.000
C3	-0.106	-0.723	1.106
C4	-0.106	-0.723	-1.106
C5	1.235	1.185	0.000
C6	-1.308	1.375	0.000
H7	1.468	-1.863	0.000
H8	-0.098	-2.741	0.000
H9	0.545	-0.567	1.975
H10	0.545	-0.567	-1.975
H11	-1.130	-0.949	1.433
H12	-1.130	-0.949	-1.433
H13	2.085	0.487	0.000
H14	-2.251	0.808	0.000
H15	1.308	1.823	-0.894
H16	1.308	1.823	0.894
H17	-1.286	2.019	0.894
H18	-1.286	2.019	-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		2.2232	1.5880	1.5880	1.5456	1.5383	2.7700	3.1576	2.3005	2.3005	2.2289	2.2289	2.1922	2.1811	2.1858	2.1858	2.1818	2.1818
C2	2.2232		1.5867	1.5867	3.0617	3.5542	1.0968	1.0955	2.3106	2.3106	2.2303	2.2303	2.8176	3.6701	3.8032	3.8032	4.2186	4.2186
C3	1.5880	1.5867		2.2117	2.5812	2.6597	2.2359	2.3010	1.0969	3.1530	1.0992	2.7475	2.7363	2.8585	3.5335	2.9204	2.9928	3.5933
C4	1.5880	1.5867	2.2117		2.5812	2.6597	2.2359	2.3010	3.1530	1.0969	2.7475	1.0992	2.7363	2.8585	2.9204	3.5335	3.5933	2.9928
C5	1.5456	3.0617	2.5812	2.5812		2.5507	3.0570	4.1464	2.7293	2.7293	3.4934	3.4934	1.1003	3.5070	1.1013	1.1013	2.8022	2.8022
C6	1.5383	3.5542	2.6597	2.6597	2.5507		4.2658	4.2909	3.3330	3.3330	2.7364	2.7364	3.5082	1.1007	2.8009	2.8009	1.1015	1.1015
H7	2.7700	1.0968	2.2359	2.2359	3.0570	4.2658		1.7955	2.5367	2.5367	3.1054	3.1054	2.4294	4.5792	3.7969	3.7969	4.8429	4.8429
H8	3.1576	1.0955	2.3010	2.3010	4.1464	4.2909	1.7955		3.0069	3.0069	2.5166	2.5166	3.8968	4.1512	4.8592	4.8592	4.9867	4.9867
H9	2.3005	2.3106	1.0969	3.1530	2.7293	3.3330	2.5367	3.0069		3.9508	1.8014	3.8171	2.7179	3.6891	3.8123	2.7324	3.3477	4.2745
H10	2.3005	2.3106	3.1530	1.0969	2.7293	3.3330	2.5367	3.0069	3.9508		3.8171	1.8014	2.7179	3.6891	2.7324	3.8123	4.2745	3.3477
H11	2.2289	2.2303	1.0992	2.7475	3.4934	2.7364	3.1054	2.5166	1.8014	3.8171		2.8667	3.8021	2.5291	4.3645	3.7310	3.0200	3.7744
H12	2.2289	2.2303	2.7475	1.0992	3.4934	2.7364	3.1054	2.5166	3.8171	1.8014	2.8667		3.8021	2.5291	3.7310	4.3645	3.7744	3.0200
H13	2.1922	2.8176	2.7363	2.7363	1.1003	3.5082	2.4294	3.8968	2.7179	2.7179	3.8021	3.8021		4.3486	1.7866	1.7866	3.8098	3.8098
H14	2.1811	3.6701	2.8585	2.8585	3.5070	1.1007	4.5792	4.1512	3.6891	3.6891	2.5291	2.5291	4.3486		3.8078	3.8078	1.7879	1.7879
H15	2.1858	3.8032	3.5335	2.9204	1.1013	2.8009	3.7969	4.8592	3.8123	2.7324	4.3645	3.7310	1.7866	3.8078		1.7890	3.1570	2.6015
H16	2.1858	3.8032	2.9204	3.5335	1.1013	2.8009	3.7969	4.8592	2.7324	3.8123	3.7310	4.3645	1.7866	3.8078	1.7890		2.6015	3.1570
H17	2.1818	4.2186	2.9928	3.5933	2.8022	1.1015	4.8429	4.9867	3.3477	4.2745	3.0200	3.7744	3.8098	1.7879	3.1570	2.6015		1.7880
H18	2.1818	4.2186	3.5933	2.9928	2.8022	1.1015	4.8429	4.9867	4.2745	3.3477	3.7744	3.0200	3.8098	1.7879	2.6015	3.1570	1.7880

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	88.899		C1	C3	H9	116.732
C1	C3	H11	110.771		C1	C4	C2	88.899
C1	C4	H10	116.732		C1	C4	H12	110.771
C1	C5	H13	110.771		C1	C5	H15	110.210
C1	C5	H16	110.210		C1	C6	H14	110.382
C1	C6	H17	110.390		C1	C6	H18	110.390
C2	C3	H9	117.694		C2	C3	H11	110.972
C2	C4	H10	117.694		C2	C4	H12	110.972
C3	C1	C4	88.274		C3	C1	C5	110.911
C3	C1	C6	116.581		C3	C2	C4	88.365
C3	C2	H7	111.545		C3	C2	H8	116.973
C4	C1	C5	110.911		C4	C1	C6	116.581
C4	C2	H7	111.545		C4	C2	H8	116.973
C5	C1	C6	111.605		H7	C2	H8	109.963
H9	C3	H11	110.221		H10	C4	H12	110.221
H13	C5	H15	108.486		H13	C5	H16	108.486
H14	C6	H17	108.554		H14	C6	H18	108.554
H15	C5	H16	108.618		H17	C6	H18	108.511

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability