CCCBDB calculation results Page

using model chemistry: BLYP/cc-pVDZ

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/cc-pVDZ

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

Geometric Data calculated at BLYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-235.682334
Energy at 298.15K	-235.695523
Nuclear repulsion energy	251.654623

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3028	3033	86.13
2	A'	3009	3013	46.67
3	A'	3006	3011	22.53
4	A'	2999	3003	12.49
5	A'	2974	2979	29.28
6	A'	2960	2965	14.68
7	A'	2938	2943	35.71
8	A'	2932	2937	30.86
9	A'	1442	1444	1.43
10	A'	1434	1436	1.58
11	A'	1422	1424	3.11
12	A'	1412	1414	0.01
13	A'	1363	1366	0.23
14	A'	1347	1349	3.11
15	A'	1265	1267	4.13
16	A'	1243	1245	2.83
17	A'	1187	1189	4.82
18	A'	1161	1163	0.73
19	A'	971	972	0.23
20	A'	948	950	0.32
21	A'	918	919	0.13
22	A'	887	888	0.05
23	A'	833	834	0.03
24	A'	689	690	1.39
25	A'	591	592	0.87
26	A'	388	388	0.44
27	A'	340	340	0.00
28	A'	110	111	0.01
29	A"	3008	3013	11.39
30	A"	3001	3006	53.42
31	A"	2994	2999	7.09
32	A"	2956	2961	84.41
33	A"	1439	1441	4.91
34	A"	1415	1417	0.24
35	A"	1409	1412	1.54
36	A"	1229	1231	0.12
37	A"	1210	1212	0.29
38	A"	1174	1176	0.03
39	A"	1135	1137	2.03
40	A"	1048	1050	0.01
41	A"	952	953	0.03
42	A"	913	914	0.96
43	A"	839	840	0.02
44	A"	763	764	0.10
45	A"	381	382	0.02
46	A"	298	299	0.01
47	A"	270	270	0.02
48	A"	222	222	0.01

Unscaled Zero Point Vibrational Energy (zpe) 35224.4 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 35280.8 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/cc-pVDZ

A	B	C
0.16178	0.10031	0.09189

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.082	0.414	0.000
C2	0.302	-1.769	0.000
C3	-0.082	-0.723	1.098
C4	-0.082	-0.723	-1.098
C5	1.234	1.219	0.000
C6	-1.298	1.353	0.000
H7	1.383	-2.009	0.000
H8	-0.263	-2.722	0.000
H9	0.623	-0.595	1.945
H10	0.623	-0.595	-1.945
H11	-1.096	-0.899	1.511
H12	-1.096	-0.899	-1.511
H13	2.122	0.554	0.000
H14	-2.251	0.785	0.000
H15	1.302	1.870	-0.897
H16	1.302	1.870	0.897
H17	-1.298	2.011	0.896
H18	-1.298	2.011	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2169	1.5809	1.5809	1.5421	1.5367	2.8314	3.1413	2.3014	2.3014	2.2438	2.2438	2.2090	2.2003	2.2003	2.2003	2.1982	2.1982
C2	2.2169		1.5644	1.5644	3.1300	3.5087	1.1078	1.1073	2.2945	2.2945	2.2343	2.2343	2.9524	3.6108	3.8797	3.8797	4.2016	4.2016
C3	1.5809	1.5644		2.1963	2.5899	2.6453	2.2373	2.2878	1.1091	3.1260	1.1086	2.8044	2.7746	2.8607	3.5529	2.9465	2.9993	3.5960
C4	1.5809	1.5644	2.1963		2.5899	2.6453	2.2373	2.2878	3.1260	1.1091	2.8044	1.1086	2.7746	2.8607	2.9465	3.5529	3.5960	2.9993
C5	1.5421	3.1300	2.5899	2.5899		2.5353	3.2308	4.2152	2.7282	2.7282	3.4920	3.4920	1.1096	3.5114	1.1109	1.1109	2.8000	2.8000
C6	1.5367	3.5087	2.6453	2.6453	2.5353		4.3004	4.2050	3.3567	3.3567	2.7198	2.7198	3.5127	1.1096	2.7989	2.7989	1.1114	1.1114
H7	2.8314	1.1078	2.2373	2.2373	3.2308	4.3004		1.7940	2.5218	2.5218	3.1079	3.1079	2.6677	4.5836	3.9820	3.9820	4.9143	4.9143
H8	3.1413	1.1073	2.2878	2.2878	4.2152	4.2050	1.7940		3.0153	3.0153	2.5097	2.5097	4.0529	4.0311	4.9338	4.9338	4.9271	4.9271
H9	2.3014	2.2945	1.1091	3.1260	2.7282	3.3567	2.5218	3.0153		3.8894	1.7987	3.8712	2.7114	3.7340	3.8227	2.7630	3.4028	4.3069
H10	2.3014	2.2945	3.1260	1.1091	2.7282	3.3567	2.5218	3.0153	3.8894		3.8712	1.7987	2.7114	3.7340	2.7630	3.8227	4.3069	3.4028
H11	2.2438	2.2343	1.1086	2.8044	3.4920	2.7198	3.1079	2.5097	1.7987	3.8712		3.0212	3.8410	2.5400	4.3838	3.7144	2.9813	3.7818
H12	2.2438	2.2343	2.8044	1.1086	3.4920	2.7198	3.1079	2.5097	3.8712	1.7987	3.0212		3.8410	2.5400	3.7144	4.3838	3.7818	2.9813
H13	2.2090	2.9524	2.7746	2.7746	1.1096	3.5127	2.6677	4.0529	2.7114	2.7114	3.8410	3.8410		4.3794	1.7912	1.7912	3.8242	3.8242
H14	2.2003	3.6108	2.8607	2.8607	3.5114	1.1096	4.5836	4.0311	3.7340	3.7340	2.5400	2.5400	4.3794		3.8220	3.8220	1.7929	1.7929
H15	2.2003	3.8797	3.5529	2.9465	1.1109	2.7989	3.9820	4.9338	3.8227	2.7630	4.3838	3.7144	1.7912	3.8220		1.7944	3.1618	2.6041
H16	2.2003	3.8797	2.9465	3.5529	1.1109	2.7989	3.9820	4.9338	2.7630	3.8227	3.7144	4.3838	1.7912	3.8220	1.7944		2.6041	3.1618
H17	2.1982	4.2016	2.9993	3.5960	2.8000	1.1114	4.9143	4.9271	3.4028	4.3069	2.9813	3.7818	3.8242	1.7929	3.1618	2.6041		1.7921
H18	2.1982	4.2016	3.5960	2.9993	2.8000	1.1114	4.9143	4.9271	4.3069	3.4028	3.7818	2.9813	3.8242	1.7929	2.6041	3.1618	1.7921

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	89.627	C1	C3	H9	116.542
C1	C3	H11	111.880	C1	C4	C2	89.627
C1	C4	H10	116.542	C1	C4	H12	111.880
C1	C5	H13	111.789	C1	C5	H15	111.021
C1	C5	H16	111.021	C1	C6	H14	111.479
C1	C6	H17	111.201	C1	C6	H18	111.201
C2	C3	H9	117.223	C2	C3	H11	112.286
C2	C4	H10	117.223	C2	C4	H12	112.286
C3	C1	C4	87.992	C3	C1	C5	112.046
C3	C1	C6	116.088	C3	C2	C4	89.164
C3	C2	H7	112.572	C3	C2	H8	116.767
C4	C1	C5	112.046	C4	C1	C6	116.088
C4	C2	H7	112.572	C4	C2	H8	116.767
C5	C1	C6	110.867	H7	C2	H8	108.169
H9	C3	H11	108.398	H10	C4	H12	108.398
H13	C5	H15	107.546	H13	C5	H16	107.546
H14	C6	H17	107.656	H14	C6	H18	107.656
H15	C5	H16	107.728	H17	C6	H18	107.455

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.256
2	C	0.018
3	C	0.100
4	C	0.100
5	C	0.088
6	C	0.086
7	H	-0.006
8	H	-0.016
9	H	-0.024
10	H	-0.024
11	H	-0.024
12	H	-0.024
13	H	-0.008
14	H	-0.007
15	H	-0.001
16	H	-0.001
17	H	-0.001
18	H	-0.001

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

	x	y	z	Total
	-0.009	0.035	0.000	0.036
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.339	0.236	0.000
y	0.236	-41.077	0.000
z	0.000	0.000	-41.024

Traceless
	x	y	z
x	0.712	0.236	0.000
y	0.236	-0.396	0.000
z	0.000	0.000	-0.316

Polar
3z²-r²	-0.632
x²-y²	0.739
xy	0.236
xz	0.000
yz	0.000

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

	x	y	z
x	9.904	-0.096	0.000
y	-0.096	10.764	0.000
z	0.000	0.000	9.669

<r²> (average value of r²) Å²

<r²>	172.473
(<r²>)^1/2	13.133

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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