CCCBDB calculation results Page

using model chemistry: B3LYP/aug-cc-pVTZ

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-pVTZ

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at B3LYP/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.932958
Energy at 298.15K	-235.946398
Nuclear repulsion energy	254.831915

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3104	3003	76.07
2	A'	3078	2978	28.36
3	A'	3077	2977	50.98
4	A'	3072	2972	8.68
5	A'	3055	2955	28.46
6	A'	3040	2941	10.82
7	A'	3014	2916	35.03
8	A'	3008	2910	30.38
9	A'	1513	1464	2.09
10	A'	1503	1455	2.77
11	A'	1493	1445	5.15
12	A'	1484	1436	0.16
13	A'	1420	1373	1.91
14	A'	1402	1357	9.04
15	A'	1313	1270	5.22
16	A'	1295	1253	4.79
17	A'	1233	1193	1.79
18	A'	1208	1168	0.58
19	A'	1005	973	0.23
20	A'	984	952	0.46
21	A'	950	919	0.21
22	A'	915	885	0.14
23	A'	867	838	0.08
24	A'	709	686	0.96
25	A'	606	586	0.87
26	A'	399	386	0.35
27	A'	350	339	0.00
28	A'	137	133	0.00
29	A"	3083	2982	13.19
30	A"	3070	2971	52.63
31	A"	3063	2964	8.42
32	A"	3035	2937	83.15
33	A"	1507	1459	7.22
34	A"	1486	1437	0.92
35	A"	1482	1433	4.39
36	A"	1277	1236	0.15
37	A"	1258	1217	0.23
38	A"	1226	1186	0.00
39	A"	1183	1145	1.88
40	A"	1089	1054	0.03
41	A"	991	959	0.00
42	A"	935	905	1.59
43	A"	872	844	0.01
44	A"	791	766	0.07
45	A"	390	377	0.02
46	A"	303	293	0.01
47	A"	265	256	0.00
48	A"	225	218	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36381.2 cm^-1
Scaled (by 0.9675) Zero Point Vibrational Energy (zpe) 35198.8 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 B3LYP/aug-cc-pVTZ

A	B	C
0.16590	0.10279	0.09405

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

Geometric Data calculated at B3LYP/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.089	0.407	0.000
C2	0.328	-1.742	0.000
C3	-0.089	-0.717	1.084
C4	-0.089	-0.717	-1.084
C5	1.218	1.199	0.000
C6	-1.288	1.344	0.000
H7	1.400	-1.935	0.000
H8	-0.190	-2.699	0.000
H9	0.582	-0.581	1.932
H10	0.582	-0.581	-1.932
H11	-1.092	-0.911	1.465
H12	-1.092	-0.911	-1.465
H13	2.088	0.540	0.000
H14	-2.227	0.787	0.000
H15	1.285	1.838	-0.883
H16	1.285	1.838	0.883
H17	-1.282	1.990	0.882
H18	-1.282	1.990	-0.882

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1889	1.5617	1.5617	1.5277	1.5219	2.7751	3.1080	2.2719	2.2719	2.2112	2.2112	2.1813	2.1711	2.1716	2.1716	2.1697	2.1697
C2	2.1889		1.5486	1.5486	3.0722	3.4837	1.0893	1.0887	2.2685	2.2685	2.2030	2.2030	2.8822	3.5947	3.8096	3.8096	4.1590	4.1590
C3	1.5617	1.5486		2.1677	2.5599	2.6197	2.2078	2.2613	1.0906	3.0931	1.0906	2.7458	2.7380	2.8297	3.5054	2.9084	2.9654	3.5521
C4	1.5617	1.5486	2.1677		2.5599	2.6197	2.2078	2.2613	3.0931	1.0906	2.7458	1.0906	2.7380	2.8297	2.9084	3.5054	3.5521	2.9654
C5	1.5277	3.0722	2.5599	2.5599		2.5097	3.1388	4.1445	2.7030	2.7030	3.4544	3.4544	1.0915	3.4686	1.0925	1.0925	2.7664	2.7664
C6	1.5219	3.4837	2.6197	2.6197	2.5097		4.2401	4.1901	3.3076	3.3076	2.6964	2.6964	3.4705	1.0915	2.7645	2.7645	1.0930	1.0930
H7	2.7751	1.0893	2.2078	2.2078	3.1388	4.2401		1.7645	2.4970	2.4970	3.0669	3.0669	2.5690	4.5345	3.8768	3.8768	4.8349	4.8349
H8	3.1080	1.0887	2.2613	2.2613	4.1445	4.1901	1.7645		2.9694	2.9694	2.4814	2.4814	3.9607	4.0377	4.8524	4.8524	4.8949	4.8949
H9	2.2719	2.2685	1.0906	3.0931	2.7030	3.3076	2.4970	2.9694		3.8649	1.7699	3.8019	2.6944	3.6738	3.7783	2.7292	3.3453	4.2437
H10	2.2719	2.2685	3.0931	1.0906	2.7030	3.3076	2.4970	2.9694	3.8649		3.8019	1.7699	2.6944	3.6738	2.7292	3.7783	4.2437	3.3453
H11	2.2112	2.2030	1.0906	2.7458	3.4544	2.6964	3.0669	2.4814	1.7699	3.8019		2.9294	3.7906	2.5131	4.3269	3.6808	2.9649	3.7361
H12	2.2112	2.2030	2.7458	1.0906	3.4544	2.6964	3.0669	2.4814	3.8019	1.7699	2.9294		3.7906	2.5131	3.6808	4.3269	3.7361	2.9649
H13	2.1813	2.8822	2.7380	2.7380	1.0915	3.4705	2.5690	3.9607	2.6944	2.6944	3.7906	3.7906		4.3218	1.7636	1.7636	3.7735	3.7735
H14	2.1711	3.5947	2.8297	2.8297	3.4686	1.0915	4.5345	4.0377	3.6738	3.6738	2.5131	2.5131	4.3218		3.7700	3.7700	1.7652	1.7652
H15	2.1716	3.8096	3.5054	2.9084	1.0925	2.7645	3.8768	4.8524	3.7783	2.7292	4.3269	3.6808	1.7636	3.7700		1.7663	3.1190	2.5714
H16	2.1716	3.8096	2.9084	3.5054	1.0925	2.7645	3.8768	4.8524	2.7292	3.7783	3.6808	4.3269	1.7636	3.7700	1.7663		2.5714	3.1190
H17	2.1697	4.1590	2.9654	3.5521	2.7664	1.0930	4.8349	4.8949	3.3453	4.2437	2.9649	3.7361	3.7735	1.7652	3.1190	2.5714		1.7641
H18	2.1697	4.1590	3.5521	2.9654	2.7664	1.0930	4.8349	4.8949	4.2437	3.3453	3.7361	2.9649	3.7735	1.7652	2.5714	3.1190	1.7641

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	89.459	C1	C3	H9	116.758
C1	C3	H11	111.729	C1	C4	C2	89.459
C1	C4	H10	116.758	C1	C4	H12	111.729
C1	C5	H13	111.693	C1	C5	H15	110.851
C1	C5	H16	110.851	C1	C6	H14	111.285
C1	C6	H17	111.080	C1	C6	H18	111.080
C2	C3	H9	117.474	C2	C3	H11	112.001
C2	C4	H10	117.474	C2	C4	H12	112.001
C3	C1	C4	87.900	C3	C1	C5	111.907
C3	C1	C6	116.324	C3	C2	C4	88.833
C3	C2	H7	112.469	C3	C2	H8	116.979
C4	C1	C5	111.907	C4	C1	C6	116.324
C4	C2	H7	112.469	C4	C2	H8	116.979
C5	C1	C6	110.766	H7	C2	H8	108.221
H9	C3	H11	108.473	H10	C4	H12	108.473
H13	C5	H15	107.705	H13	C5	H16	107.705
H14	C6	H17	107.812	H14	C6	H18	107.812
H15	C5	H16	107.872	H17	C6	H18	107.604

Electronic energy levels

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

Number	Element	Mulliken
1	C	2.151
2	C	-0.456
3	C	-0.824
4	C	-0.824
5	C	-1.103
6	C	-1.053
7	H	0.068
8	H	0.271
9	H	0.258
10	H	0.258
11	H	0.122
12	H	0.122
13	H	0.220
14	H	0.214
15	H	0.143
16	H	0.143
17	H	0.145
18	H	0.145

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

	x	y	z	Total
	-0.009	0.022	0.000	0.024
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.414	0.327	0.000
y	0.327	-41.285	0.000
z	0.000	0.000	-41.049

Traceless
	x	y	z
x	0.752	0.327	0.000
y	0.327	-0.553	0.000
z	0.000	0.000	-0.199

Polar
3z²-r²	-0.398
x²-y²	0.870
xy	0.327
xz	0.000
yz	0.000

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

	x	y	z
x	10.542	-0.191	0.000
y	-0.191	11.635	0.000
z	0.000	0.000	10.508

<r²> (average value of r²) Å²

<r²>	168.926
(<r²>)^1/2	12.997

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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