CCCBDB calculation results Page

using model chemistry: BLYP/6-31G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C2V)

Jump to S1C2

Vibrational Frequencies calculated at BLYP/6-31G**

Rotational Constants (cm^-1) from geometry optimized at BLYP/6-31G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at BLYP/6-31G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-235.696743
Energy at 298.15K	-235.709943
Nuclear repulsion energy	252.120363

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 BLYP/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3042	3019	86.53
2	A'	3024	3000	49.09
3	A'	3021	2998	25.79
4	A'	3014	2991	12.01
5	A'	2990	2967	30.98
6	A'	2977	2954	11.84
7	A'	2954	2932	35.32
8	A'	2949	2926	31.13
9	A'	1485	1474	1.36
10	A'	1480	1469	0.92
11	A'	1469	1458	3.26
12	A'	1459	1447	0.10
13	A'	1395	1384	0.09
14	A'	1377	1366	2.87
15	A'	1279	1269	4.54
16	A'	1259	1250	2.72
17	A'	1199	1190	5.19
18	A'	1176	1167	0.60
19	A'	976	969	0.43
20	A'	957	949	0.18
21	A'	923	916	0.16
22	A'	887	880	0.14
23	A'	842	835	0.15
24	A'	689	684	1.26
25	A'	588	583	0.98
26	A'	388	385	0.36
27	A'	340	337	0.02
28	A'	127	126	0.01
29	A"	3023	2999	17.44
30	A"	3017	2993	51.45
31	A"	3009	2986	8.90
32	A"	2972	2949	81.83
33	A"	1484	1473	4.16
34	A"	1462	1451	0.07
35	A"	1455	1444	0.71
36	A"	1244	1235	0.01
37	A"	1226	1216	0.17
38	A"	1192	1183	0.09
39	A"	1151	1143	2.60
40	A"	1064	1056	0.02
41	A"	966	959	0.00
42	A"	911	904	0.89
43	A"	842	836	0.01
44	A"	770	764	0.21
45	A"	378	375	0.07
46	A"	295	293	0.02
47	A"	260	258	0.01
48	A"	222	220	0.03

Unscaled Zero Point Vibrational Energy (zpe) 35602.7 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 35328.6 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 BLYP/6-31G**

A	B	C
0.16227	0.10061	0.09204

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

Geometric Data calculated at BLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.412	0.000
C2	0.327	-1.761	0.000
C3	-0.088	-0.726	1.096
C4	-0.088	-0.726	-1.096
C5	1.230	1.215	0.000
C6	-1.303	1.355	0.000
H7	1.410	-1.960	0.000
H8	-0.198	-2.728	0.000
H9	0.593	-0.592	1.953
H10	0.593	-0.592	-1.953
H11	-1.101	-0.918	1.485
H12	-1.101	-0.918	-1.485
H13	2.112	0.553	0.000
H14	-2.249	0.790	0.000
H15	1.299	1.862	-0.891
H16	1.299	1.862	0.891
H17	-1.302	2.008	0.890
H18	-1.302	2.008	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2124	1.5798	1.5798	1.5434	1.5378	2.8054	3.1422	2.2987	2.2987	2.2363	2.2363	2.2042	2.1942	2.1957	2.1957	2.1941	2.1941
C2	2.2124		1.5634	1.5634	3.1101	3.5164	1.1010	1.1006	2.2910	2.2910	2.2262	2.2262	2.9223	3.6255	3.8557	3.8557	4.2016	4.2016
C3	1.5798	1.5634		2.1913	2.5895	2.6469	2.2286	2.2851	1.1023	3.1261	1.1021	2.7792	2.7704	2.8582	3.5455	2.9435	2.9987	3.5907
C4	1.5798	1.5634	2.1913		2.5895	2.6469	2.2286	2.2851	3.1261	1.1023	2.7792	1.1021	2.7704	2.8582	2.9435	3.5455	3.5907	2.9987
C5	1.5434	3.1101	2.5895	2.5895		2.5369	3.1800	4.1940	2.7359	2.7359	3.4914	3.4914	1.1024	3.5055	1.1036	1.1036	2.7990	2.7990
C6	1.5378	3.5164	2.6469	2.6469	2.5369		4.2833	4.2298	3.3460	3.3460	2.7225	2.7225	3.5075	1.1025	2.7969	2.7969	1.1041	1.1041
H7	2.8054	1.1010	2.2286	2.2286	3.1800	4.2833		1.7823	2.5201	2.5201	3.0978	3.0978	2.6091	4.5772	3.9261	3.9261	4.8881	4.8881
H8	3.1422	1.1006	2.2851	2.2851	4.1940	4.2298	1.7823		3.0000	3.0000	2.5095	2.5095	4.0128	4.0721	4.9099	4.9099	4.9441	4.9441
H9	2.2987	2.2910	1.1023	3.1261	2.7359	3.3460	2.5201	3.0000		3.9051	1.7866	3.8460	2.7262	3.7146	3.8224	2.7657	3.3884	4.2933
H10	2.2987	2.2910	3.1261	1.1023	2.7359	3.3460	2.5201	3.0000	3.9051		3.8460	1.7866	2.7262	3.7146	2.7657	3.8224	4.2933	3.3884
H11	2.2363	2.2262	1.1021	2.7792	3.4914	2.7225	3.0978	2.5095	1.7866	3.8460		2.9705	3.8329	2.5379	4.3746	3.7205	2.9928	3.7742
H12	2.2363	2.2262	2.7792	1.1021	3.4914	2.7225	3.0978	2.5095	3.8460	1.7866	2.9705		3.8329	2.5379	3.7205	4.3746	3.7742	2.9928
H13	2.2042	2.9223	2.7704	2.7704	1.1024	3.5075	2.6091	4.0128	2.7262	2.7262	3.8329	3.8329		4.3676	1.7799	1.7799	3.8164	3.8164
H14	2.1942	3.6255	2.8582	2.8582	3.5055	1.1025	4.5772	4.0721	3.7146	3.7146	2.5379	2.5379	4.3676		3.8128	3.8128	1.7816	1.7816
H15	2.1957	3.8557	3.5455	2.9435	1.1036	2.7969	3.9261	4.9099	3.8224	2.7657	4.3746	3.7205	1.7799	3.8128		1.7826	3.1563	2.6056
H16	2.1957	3.8557	2.9435	3.5455	1.1036	2.7969	3.9261	4.9099	2.7657	3.8224	3.7205	4.3746	1.7799	3.8128	1.7826		2.6056	3.1563
H17	2.1941	4.2016	2.9987	3.5907	2.7990	1.1041	4.8881	4.9441	3.3884	4.2933	2.9928	3.7742	3.8164	1.7816	3.1563	2.6056		1.7801
H18	2.1941	4.2016	3.5907	2.9987	2.7990	1.1041	4.8881	4.9441	4.2933	3.3884	3.7742	2.9928	3.8164	1.7816	2.6056	3.1563	1.7801

picture of 1,1-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.478	C1	C3	H9	116.854
C1	C3	H11	111.756	C1	C4	C2	89.478
C1	C4	H10	116.854	C1	C4	H12	111.756
C1	C5	H13	111.748	C1	C5	H15	111.005
C1	C5	H16	111.005	C1	C6	H14	111.348
C1	C6	H17	111.244	C1	C6	H18	111.244
C2	C3	H9	117.467	C2	C3	H11	112.109
C2	C4	H10	117.467	C2	C4	H12	112.109
C3	C1	C4	87.824	C3	C1	C5	112.011
C3	C1	C6	116.207	C3	C2	C4	88.990
C3	C2	H7	112.375	C3	C2	H8	117.071
C4	C1	C5	112.011	C4	C1	C6	116.207
C4	C2	H7	112.375	C4	C2	H8	117.071
C5	C1	C6	110.844	H7	C2	H8	108.104
H9	C3	H11	108.283	H10	C4	H12	108.283
H13	C5	H15	107.579	H13	C5	H16	107.579
H14	C6	H17	107.686	H14	C6	H18	107.686
H15	C5	H16	107.737	H17	C6	H18	107.441

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.102
2	C	-0.168
3	C	-0.155
4	C	-0.155
5	C	-0.286
6	C	-0.289
7	H	0.083
8	H	0.075
9	H	0.071
10	H	0.071
11	H	0.073
12	H	0.073
13	H	0.084
14	H	0.080
15	H	0.085
16	H	0.085
17	H	0.085
18	H	0.085

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.001	0.024	0.000	0.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.669	0.220	0.000
y	0.220	-40.373	0.000
z	0.000	0.000	-40.240

Traceless
	x	y	z
x	0.638	0.220	0.000
y	0.220	-0.419	0.000
z	0.000	0.000	-0.219

Polar
3z²-r²	-0.438
x²-y²	0.704
xy	0.220
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	9.253	-0.087	0.000
y	-0.087	10.065	0.000
z	0.000	0.000	9.062

<r²> (average value of r²) Å²

<r²>	171.566
(<r²>)^1/2	13.098

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

using model chemistry: BLYP/6-31G**

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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