CCCBDB calculation results Page

using model chemistry: B3LYP/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 B3LYP/cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at B3LYP/cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at B3LYP/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/cc-pVDZ

	hartrees
Energy at 0K	-235.850008
Energy at 298.15K	-235.863420
Nuclear repulsion energy	253.693970

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 B3LYP/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3110	3017	77.51
2	A'	3092	2999	44.37
3	A'	3089	2997	21.48
4	A'	3082	2989	12.59
5	A'	3055	2963	27.42
6	A'	3040	2949	13.51
7	A'	3016	2926	31.65
8	A'	3011	2921	28.71
9	A'	1485	1440	1.61
10	A'	1474	1430	2.13
11	A'	1462	1418	4.09
12	A'	1451	1407	0.00
13	A'	1401	1359	0.95
14	A'	1387	1346	6.17
15	A'	1310	1270	4.47
16	A'	1293	1254	3.21
17	A'	1227	1190	3.03
18	A'	1197	1161	0.55
19	A'	1006	976	0.33
20	A'	982	952	0.40
21	A'	947	918	0.29
22	A'	919	892	0.11
23	A'	865	839	0.07
24	A'	709	688	1.30
25	A'	608	590	1.09
26	A'	397	385	0.39
27	A'	349	339	0.00
28	A'	133	129	0.01
29	A"	3090	2997	17.45
30	A"	3086	2993	43.93
31	A"	3079	2987	6.28
32	A"	3036	2945	77.30
33	A"	1479	1434	5.71
34	A"	1454	1410	0.54
35	A"	1449	1405	2.80
36	A"	1270	1232	0.03
37	A"	1247	1210	0.37
38	A"	1213	1176	0.08
39	A"	1176	1141	2.22
40	A"	1078	1046	0.02
41	A"	978	949	0.03
42	A"	946	917	1.24
43	A"	875	849	0.03
44	A"	785	761	0.10
45	A"	390	378	0.03
46	A"	304	295	0.01
47	A"	275	267	0.01
48	A"	226	219	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36264.7 cm^-1
Scaled (by 0.97) Zero Point Vibrational Energy (zpe) 35176.7 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 B3LYP/cc-pVDZ

A	B	C
0.16454	0.10207	0.09342

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

Geometric Data calculated at B3LYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.408	0.000
C2	0.322	-1.748	0.000
C3	-0.088	-0.719	1.087
C4	-0.088	-0.719	-1.087
C5	1.222	1.201	0.000
C6	-1.290	1.349	0.000
H7	1.404	-1.950	0.000
H8	-0.207	-2.713	0.000
H9	0.593	-0.584	1.943
H10	0.593	-0.584	-1.943
H11	-1.101	-0.910	1.476
H12	-1.101	-0.910	-1.476
H13	2.102	0.536	0.000
H14	-2.240	0.789	0.000
H15	1.293	1.847	-0.892
H16	1.293	1.847	0.892
H17	-1.284	2.001	0.891
H18	-1.284	2.001	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1948	1.5660	1.5660	1.5317	1.5260	2.7911	3.1230	2.2852	2.2852	2.2232	2.2232	2.1941	2.1848	2.1847	2.1847	2.1823	2.1823
C2	2.1948		1.5523	1.5523	3.0830	3.4912	1.1009	1.1002	2.2811	2.2811	2.2153	2.2153	2.8955	3.6055	3.8290	3.8290	4.1752	4.1752
C3	1.5660	1.5523		2.1746	2.5661	2.6270	2.2196	2.2741	1.1020	3.1087	1.1017	2.7630	2.7486	2.8433	3.5225	2.9206	2.9781	3.5697
C4	1.5660	1.5523	2.1746		2.5661	2.6270	2.2196	2.2741	3.1087	1.1020	2.7630	1.1017	2.7486	2.8433	2.9206	3.5225	3.5697	2.9781
C5	1.5317	3.0830	2.5661	2.5661		2.5165	3.1562	4.1661	2.7118	2.7118	3.4690	3.4690	1.1025	3.4863	1.1036	1.1036	2.7782	2.7782
C6	1.5260	3.4912	2.6270	2.6270	2.5165		4.2594	4.2036	3.3247	3.3247	2.7051	2.7051	3.4878	1.1026	2.7771	2.7771	1.1041	1.1041
H7	2.7911	1.1009	2.2196	2.2196	3.1562	4.2594		1.7822	2.5101	2.5101	3.0885	3.0885	2.5824	4.5588	3.9023	3.9023	4.8620	4.8620
H8	3.1230	1.1002	2.2741	2.2741	4.1661	4.2036	1.7822		2.9912	2.9912	2.4958	2.4958	3.9855	4.0492	4.8821	4.8821	4.9171	4.9171
H9	2.2852	2.2811	1.1020	3.1087	2.7118	3.3247	2.5101	2.9912		3.8856	1.7874	3.8297	2.7028	3.6989	3.7989	2.7391	3.3636	4.2702
H10	2.2852	2.2811	3.1087	1.1020	2.7118	3.3247	2.5101	2.9912	3.8856		3.8297	1.7874	2.7028	3.6989	2.7391	3.7989	4.2702	3.3636
H11	2.2232	2.2153	1.1017	2.7630	3.4690	2.7051	3.0885	2.4958	1.7874	3.8297		2.9524	3.8120	2.5224	4.3520	3.6979	2.9755	3.7566
H12	2.2232	2.2153	2.7630	1.1017	3.4690	2.7051	3.0885	2.4958	3.8297	1.7874	2.9524		3.8120	2.5224	3.6979	4.3520	3.7566	2.9755
H13	2.1941	2.8955	2.7486	2.7486	1.1025	3.4878	2.5824	3.9855	2.7028	2.7028	3.8120	3.8120		4.3490	1.7802	1.7802	3.7958	3.7958
H14	2.1848	3.6055	2.8433	2.8433	3.4863	1.1026	4.5588	4.0492	3.6989	3.6989	2.5224	2.5224	4.3490		3.7936	3.7936	1.7819	1.7819
H15	2.1847	3.8290	3.5225	2.9206	1.1036	2.7771	3.9023	4.8821	3.7989	2.7391	4.3520	3.6979	1.7802	3.7936		1.7834	3.1372	2.5817
H16	2.1847	3.8290	2.9206	3.5225	1.1036	2.7771	3.9023	4.8821	2.7391	3.7989	3.6979	4.3520	1.7802	3.7936	1.7834		2.5817	3.1372
H17	2.1823	4.1752	2.9781	3.5697	2.7782	1.1041	4.8620	4.9171	3.3636	4.2702	2.9755	3.7566	3.7958	1.7819	3.1372	2.5817		1.7812
H18	2.1823	4.1752	3.5697	2.9781	2.7782	1.1041	4.8620	4.9171	4.2702	3.3636	3.7566	2.9755	3.7958	1.7819	2.5817	3.1372	1.7812

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	89.470	C1	C3	H9	116.785
C1	C3	H11	111.716	C1	C4	C2	89.470
C1	C4	H10	116.785	C1	C4	H12	111.716
C1	C5	H13	111.763	C1	C5	H15	110.954
C1	C5	H16	110.954	C1	C6	H14	111.422
C1	C6	H17	111.138	C1	C6	H18	111.138
C2	C3	H9	117.495	C2	C3	H11	112.046
C2	C4	H10	117.495	C2	C4	H12	112.046
C3	C1	C4	87.946	C3	C1	C5	111.864
C3	C1	C6	116.340	C3	C2	C4	88.923
C3	C2	H7	112.447	C3	C2	H8	117.015
C4	C1	C5	111.864	C4	C1	C6	116.340
C4	C2	H7	112.447	C4	C2	H8	117.015
C5	C1	C6	110.773	H7	C2	H8	108.134
H9	C3	H11	108.400	H10	C4	H12	108.400
H13	C5	H15	107.593	H13	C5	H16	107.593
H14	C6	H17	107.710	H14	C6	H18	107.710
H15	C5	H16	107.802	H17	C6	H18	107.540

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	-0.319
2	C	-0.012
3	C	0.080
4	C	0.080
5	C	0.069
6	C	0.066
7	H	0.009
8	H	-0.000
9	H	-0.007
10	H	-0.007
11	H	-0.008
12	H	-0.008
13	H	0.004
14	H	0.005
15	H	0.012
16	H	0.012
17	H	0.012
18	H	0.012

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

	x	y	z	Total
	-0.012	0.040	0.000	0.042
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.030	0.275	0.000
y	0.275	-40.794	0.000
z	0.000	0.000	-40.698

Traceless
	x	y	z
x	0.716	0.275	0.000
y	0.275	-0.430	0.000
z	0.000	0.000	-0.286

Polar
3z²-r²	-0.572
x²-y²	0.763
xy	0.275
xz	0.000
yz	0.000

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

	x	y	z
x	9.572	-0.098	0.000
y	-0.098	10.383	0.000
z	0.000	0.000	9.373

<r²> (average value of r²) Å²

<r²>	169.843
(<r²>)^1/2	13.032

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

using model chemistry: B3LYP/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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