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

Vibrational Frequencies calculated at CBS-Q

Rotational Constants (cm^-1) from geometry optimized at CBS-Q
See section I.F.4 to change rotational constant units

Geometric Data calculated at CBS-Q

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Energy calculated at CBS-Q

	hartrees
Energy at 0K	-235.321141
Energy at 298.15K	-235.335535
Nuclear repulsion energy	255.109745

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 CBS-Q

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'	3274	3274	108.56
2	A'	3248	3248	56.74
3	A'	3245	3245	54.46
4	A'	3239	3239	8.96
5	A'	3223	3223	23.30
6	A'	3204	3204	22.27
7	A'	3178	3178	35.61
8	A'	3171	3171	33.51
9	A'	1656	1656	0.91
10	A'	1640	1640	1.66
11	A'	1629	1629	4.21
12	A'	1617	1617	0.10
13	A'	1558	1558	0.88
14	A'	1545	1545	6.31
15	A'	1452	1452	3.54
16	A'	1421	1421	1.41
17	A'	1342	1342	3.26
18	A'	1314	1314	0.50
19	A'	1086	1086	0.30
20	A'	1060	1060	0.29
21	A'	1024	1024	0.22
22	A'	989	989	0.22
23	A'	938	938	0.47
24	A'	759	759	0.66
25	A'	650	650	0.80
26	A'	419	419	0.31
27	A'	371	371	0.00
28	A'	149	149	0.00
29	A"	3250	3250	27.34
30	A"	3243	3243	67.03
31	A"	3233	3233	7.13
32	A"	3201	3201	92.30
33	A"	1646	1646	4.52
34	A"	1622	1622	0.13
35	A"	1617	1617	1.79
36	A"	1407	1407	0.00
37	A"	1379	1379	0.39
38	A"	1335	1335	0.11
39	A"	1303	1303	1.83
40	A"	1184	1184	0.04
41	A"	1071	1071	0.00
42	A"	1007	1007	1.72
43	A"	954	954	0.05
44	A"	848	848	0.09
45	A"	414	414	0.03
46	A"	321	321	0.01
47	A"	292	292	0.00
48	A"	244	244	0.01

Unscaled Zero Point Vibrational Energy (zpe) 38984.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 38984.9 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 CBS-Q

A	B	C
0.16614	0.10327	0.09425

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

Geometric Data calculated at CBS-Q

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.403	0.000
C2	0.329	-1.740	0.000
C3	-0.089	-0.716	1.082
C4	-0.089	-0.716	-1.082
C5	1.219	1.198	0.000
C6	-1.289	1.345	0.000
H7	1.398	-1.933	0.000
H8	-0.188	-2.695	0.000
H9	0.579	-0.582	1.930
H10	0.579	-0.582	-1.930
H11	-1.089	-0.913	1.463
H12	-1.089	-0.913	-1.463
H13	2.089	0.543	0.000
H14	-2.227	0.791	0.000
H15	1.286	1.835	-0.881
H16	1.286	1.835	0.881
H17	-1.283	1.988	0.880
H18	-1.283	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		2.1827	1.5562	1.5562	1.5305	1.5259	2.7690	3.0992	2.2670	2.2670	2.2069	2.2069	2.1822	2.1726	2.1724	2.1724	2.1710	2.1710
C2	2.1827		1.5467	1.5467	3.0693	3.4833	1.0865	1.0862	2.2642	2.2642	2.1982	2.1982	2.8823	3.5967	3.8045	3.8045	4.1554	4.1554
C3	1.5562	1.5467		2.1634	2.5579	2.6189	2.2051	2.2575	1.0878	3.0875	1.0879	2.7409	2.7381	2.8305	3.5003	2.9054	2.9628	3.5476
C4	1.5562	1.5467	2.1634		2.5579	2.6189	2.2051	2.2575	3.0875	1.0878	2.7409	1.0879	2.7381	2.8305	2.9054	3.5003	3.5476	2.9628
C5	1.5305	3.0693	2.5579	2.5579		2.5123	3.1361	4.1392	2.7018	2.7018	3.4526	3.4526	1.0887	3.4692	1.0895	1.0895	2.7673	2.7673
C6	1.5259	3.4833	2.6189	2.6189	2.5123		4.2388	4.1873	3.3057	3.3057	2.6980	2.6980	3.4717	1.0887	2.7654	2.7654	1.0899	1.0899
H7	2.7690	1.0865	2.2051	2.2051	3.1361	4.2388		1.7596	2.4939	2.4939	3.0600	3.0600	2.5707	4.5344	3.8719	3.8719	4.8309	4.8309
H8	3.0992	1.0862	2.2575	2.2575	4.1392	4.1873	1.7596		2.9626	2.9626	2.4749	2.4749	3.9584	4.0386	4.8450	4.8450	4.8891	4.8891
H9	2.2670	2.2642	1.0878	3.0875	2.7018	3.3057	2.4939	2.9626		3.8592	1.7634	3.7947	2.6958	3.6718	3.7738	2.7283	3.3428	4.2387
H10	2.2670	2.2642	3.0875	1.0878	2.7018	3.3057	2.4939	2.9626	3.8592		3.7947	1.7634	2.6958	3.6718	2.7283	3.7738	4.2387	3.3428
H11	2.2069	2.1982	1.0879	2.7409	3.4526	2.6980	3.0600	2.4749	1.7634	3.7947		2.9254	3.7889	2.5179	4.3227	3.6787	2.9654	3.7340
H12	2.2069	2.1982	2.7409	1.0879	3.4526	2.6980	3.0600	2.4749	3.7947	1.7634	2.9254		3.7889	2.5179	3.6787	4.3227	3.7340	2.9654
H13	2.1822	2.8823	2.7381	2.7381	1.0887	3.4717	2.5707	3.9584	2.6958	2.6958	3.7889	3.7889		4.3223	1.7580	1.7580	3.7724	3.7724
H14	2.1726	3.5967	2.8305	2.8305	3.4692	1.0887	4.5344	4.0386	3.6718	3.6718	2.5179	2.5179	4.3223		3.7687	3.7687	1.7596	1.7596
H15	2.1724	3.8045	3.5003	2.9054	1.0895	2.7654	3.8719	4.8450	3.7738	2.7283	4.3227	3.6787	1.7580	3.7687		1.7614	3.1182	2.5735
H16	2.1724	3.8045	2.9054	3.5003	1.0895	2.7654	3.8719	4.8450	2.7283	3.7738	3.6787	4.3227	1.7580	3.7687	1.7614		2.5735	3.1182
H17	2.1710	4.1554	2.9628	3.5476	2.7673	1.0899	4.8309	4.8891	3.3428	4.2387	2.9654	3.7340	3.7724	1.7596	3.1182	2.5735		1.7601
H18	2.1710	4.1554	3.5476	2.9628	2.7673	1.0899	4.8309	4.8891	4.2387	3.3428	3.7340	2.9654	3.7724	1.7596	2.5735	3.1182	1.7601

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	C3	C2	89.407		C1	C3	H9	116.949
C1	C3	H11	111.944		C1	C4	C2	89.407
C1	C4	H10	116.949		C1	C4	H12	111.944
C1	C5	H13	111.733		C1	C5	H15	110.900
C1	C5	H16	110.900		C1	C6	H14	111.298
C1	C6	H17	111.095		C1	C6	H18	111.095
C2	C3	H9	117.437		C2	C3	H11	111.913
C2	C4	H10	117.437		C2	C4	H12	111.913
C3	C1	C4	88.072		C3	C1	C5	111.927
C3	C1	C6	116.359		C3	C2	C4	88.748
C3	C2	H7	112.560		C3	C2	H8	116.966
C4	C1	C5	111.927		C4	C1	C6	116.359
C4	C2	H7	112.560		C4	C2	H8	116.966
C5	C1	C6	110.563		H7	C2	H8	108.162
H9	C3	H11	108.290		H10	C4	H12	108.290
H13	C5	H15	107.629		H13	C5	H16	107.629
H14	C6	H17	107.744		H14	C6	H18	107.744
H15	C5	H16	107.879		H17	C6	H18	107.697

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability