CCCBDB calculation results Page

using model chemistry: B3LYP/aug-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/aug-cc-pVDZ

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.867335
Energy at 298.15K	-235.880777
Nuclear repulsion energy	253.919461

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/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	3025	77.55
2	A'	3091	2999	36.83
3	A'	3091	2999	44.69
4	A'	3085	2994	10.49
5	A'	3063	2972	32.92
6	A'	3046	2956	9.73
7	A'	3017	2928	35.67
8	A'	3010	2921	31.70
9	A'	1502	1457	1.88
10	A'	1483	1439	2.80
11	A'	1477	1433	4.01
12	A'	1465	1422	0.84
13	A'	1403	1362	2.47
14	A'	1387	1346	10.15
15	A'	1309	1270	5.01
16	A'	1291	1253	4.79
17	A'	1224	1188	1.08
18	A'	1198	1163	0.42
19	A'	1005	976	0.18
20	A'	982	953	0.54
21	A'	948	920	0.22
22	A'	918	891	0.14
23	A'	865	839	0.10
24	A'	710	689	0.85
25	A'	608	590	0.86
26	A'	405	393	0.40
27	A'	355	344	0.00
28	A'	142	138	0.00
29	A"	3095	3003	11.23
30	A"	3083	2992	55.29
31	A"	3075	2984	8.91
32	A"	3042	2952	88.27
33	A"	1488	1444	5.84
34	A"	1469	1425	6.09
35	A"	1463	1419	0.40
36	A"	1262	1224	0.17
37	A"	1243	1206	0.25
38	A"	1212	1176	0.01
39	A"	1176	1142	1.68
40	A"	1078	1047	0.02
41	A"	979	950	0.01
42	A"	939	911	1.69
43	A"	873	847	0.01
44	A"	787	764	0.06
45	A"	389	378	0.01
46	A"	306	297	0.01
47	A"	269	261	0.00
48	A"	218	211	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36320.3 cm^-1
Scaled (by 0.9704) Zero Point Vibrational Energy (zpe) 35245.2 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/aug-cc-pVDZ

A	B	C
0.16472	0.10224	0.09354

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

Geometric Data calculated at B3LYP/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.408	0.000
C2	0.329	-1.747	0.000
C3	-0.089	-0.718	1.087
C4	-0.089	-0.718	-1.087
C5	1.221	1.201	0.000
C6	-1.292	1.347	0.000
H7	1.409	-1.941	0.000
H8	-0.194	-2.711	0.000
H9	0.588	-0.580	1.942
H10	0.588	-0.580	-1.942
H11	-1.100	-0.913	1.470
H12	-1.100	-0.913	-1.470
H13	2.097	0.536	0.000
H14	-2.236	0.784	0.000
H15	1.289	1.844	-0.890
H16	1.289	1.844	0.890
H17	-1.286	1.996	0.889
H18	-1.286	1.996	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1949	1.5652	1.5652	1.5312	1.5259	2.7859	3.1208	2.2814	2.2814	2.2200	2.2200	2.1896	2.1797	2.1801	2.1801	2.1783	2.1783
C2	2.1949		1.5538	1.5538	3.0793	3.4924	1.0973	1.0970	2.2800	2.2800	2.2131	2.2131	2.8872	3.6030	3.8221	3.8221	4.1722	4.1722
C3	1.5652	1.5538		2.1740	2.5650	2.6254	2.2182	2.2725	1.0989	3.1065	1.0985	2.7566	2.7445	2.8367	3.5174	2.9160	2.9731	3.5644
C4	1.5652	1.5538	2.1740		2.5650	2.6254	2.2182	2.2725	3.1065	1.0989	2.7566	1.0985	2.7445	2.8367	2.9160	3.5174	3.5644	2.9731
C5	1.5312	3.0793	2.5650	2.5650		2.5173	3.1470	4.1597	2.7096	2.7096	3.4664	3.4664	1.0993	3.4823	1.1004	1.1004	2.7765	2.7765
C6	1.5259	3.4924	2.6254	2.6254	2.5173		4.2548	4.2037	3.3191	3.3191	2.7028	2.7028	3.4844	1.0994	2.7747	2.7747	1.1009	1.1009
H7	2.7859	1.0973	2.2182	2.2182	3.1470	4.2548		1.7784	2.5092	2.5092	3.0841	3.0841	2.5706	4.5507	3.8902	3.8902	4.8531	4.8531
H8	3.1208	1.0970	2.2725	2.2725	4.1597	4.2037	1.7784		2.9871	2.9871	2.4929	2.4929	3.9738	4.0475	4.8725	4.8725	4.9133	4.9133
H9	2.2814	2.2800	1.0989	3.1065	2.7096	3.3191	2.5092	2.9871		3.8834	1.7837	3.8210	2.7005	3.6884	3.7930	2.7341	3.3550	4.2615
H10	2.2814	2.2800	3.1065	1.0989	2.7096	3.3191	2.5092	2.9871	3.8834		3.8210	1.7837	2.7005	3.6884	2.7341	3.7930	4.2615	3.3550
H11	2.2200	2.2131	1.0985	2.7566	3.4664	2.7028	3.0841	2.4929	1.7837	3.8210		2.9403	3.8052	2.5161	4.3449	3.6939	2.9726	3.7502
H12	2.2200	2.2131	2.7566	1.0985	3.4664	2.7028	3.0841	2.4929	3.8210	1.7837	2.9403		3.8052	2.5161	3.6939	4.3449	3.7502	2.9726
H13	2.1896	2.8872	2.7445	2.7445	1.0993	3.4844	2.5706	3.9738	2.7005	2.7005	3.8052	3.8052		4.3400	1.7768	1.7768	3.7902	3.7902
H14	2.1797	3.6030	2.8367	2.8367	3.4823	1.0994	4.5507	4.0475	3.6884	3.6884	2.5161	2.5161	4.3400		3.7869	3.7869	1.7786	1.7786
H15	2.1801	3.8221	3.5174	2.9160	1.1004	2.7747	3.8902	4.8725	3.7930	2.7341	4.3449	3.6939	1.7768	3.7869		1.7798	3.1330	2.5790
H16	2.1801	3.8221	2.9160	3.5174	1.1004	2.7747	3.8902	4.8725	2.7341	3.7930	3.6939	4.3449	1.7768	3.7869	1.7798		2.5790	3.1330
H17	2.1783	4.1722	2.9731	3.5644	2.7765	1.1009	4.8531	4.9133	3.3550	4.2615	2.9726	3.7502	3.7902	1.7786	3.1330	2.5790		1.7779
H18	2.1783	4.1722	3.5644	2.9731	2.7765	1.1009	4.8531	4.9133	4.2615	3.3550	3.7502	2.9726	3.7902	1.7786	2.5790	3.1330	1.7779

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	89.452	C1	C3	H9	116.728
C1	C3	H11	111.710	C1	C4	C2	89.452
C1	C4	H10	116.728	C1	C4	H12	111.710
C1	C5	H13	111.634	C1	C5	H15	110.810
C1	C5	H16	110.810	C1	C6	H14	111.212
C1	C6	H17	111.014	C1	C6	H18	111.014
C2	C3	H9	117.494	C2	C3	H11	111.966
C2	C4	H10	117.494	C2	C4	H12	111.966
C3	C1	C4	87.973	C3	C1	C5	111.863
C3	C1	C6	116.274	C3	C2	C4	88.789
C3	C2	H7	112.449	C3	C2	H8	116.979
C4	C1	C5	111.863	C4	C1	C6	116.274
C4	C2	H7	112.449	C4	C2	H8	116.979
C5	C1	C6	110.861	H7	C2	H8	108.282
H9	C3	H11	108.527	H10	C4	H12	108.527
H13	C5	H15	107.748	H13	C5	H16	107.748
H14	C6	H17	107.873	H14	C6	H18	107.873
H15	C5	H16	107.936	H17	C6	H18	107.700

Electronic energy levels

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

Number	Element	Mulliken
1	C	-1.165
2	C	1.080
3	C	1.503
4	C	1.503
5	C	0.966
6	C	1.187
7	H	-0.592
8	H	-0.592
9	H	-0.600
10	H	-0.600
11	H	-0.598
12	H	-0.598
13	H	-0.266
14	H	-0.360
15	H	-0.253
16	H	-0.253
17	H	-0.181
18	H	-0.181

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

	x	y	z	Total
	-0.009	0.025	0.000	0.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.586	0.348	0.000
y	0.348	-41.513	0.000
z	0.000	0.000	-41.265

Traceless
	x	y	z
x	0.803	0.348	0.000
y	0.348	-0.587	0.000
z	0.000	0.000	-0.216

Polar
3z²-r²	-0.432
x²-y²	0.927
xy	0.348
xz	0.000
yz	0.000

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

	x	y	z
x	10.674	-0.194	0.000
y	-0.194	11.787	0.000
z	0.000	0.000	10.660

<r²> (average value of r²) Å²

<r²>	169.958
(<r²>)^1/2	13.037

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

using model chemistry: B3LYP/aug-cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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