CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/cc-pVDZ

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-235.509509
Energy at 298.15K	-235.522747
Nuclear repulsion energy	253.182295

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 PBEPBE/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3053	3036	65.62
2	A'	3040	3023	38.47
3	A'	3038	3021	13.77
4	A'	3026	3008	13.37
5	A'	2994	2976	30.74
6	A'	2978	2961	10.57
7	A'	2956	2939	30.80
8	A'	2952	2935	30.58
9	A'	1432	1423	1.90
10	A'	1425	1417	2.13
11	A'	1411	1403	4.24
12	A'	1398	1390	0.06
13	A'	1347	1339	1.33
14	A'	1335	1327	8.10
15	A'	1269	1262	3.83
16	A'	1253	1246	4.85
17	A'	1187	1181	1.93
18	A'	1158	1152	0.49
19	A'	986	980	0.40
20	A'	960	954	0.70
21	A'	917	911	0.48
22	A'	901	896	0.18
23	A'	843	838	0.04
24	A'	692	688	1.45
25	A'	591	587	1.44
26	A'	386	384	0.41
27	A'	339	337	0.01
28	A'	135	134	0.01
29	A"	3036	3018	49.83
30	A"	3033	3016	1.21
31	A"	3030	3013	6.36
32	A"	2974	2956	74.42
33	A"	1428	1420	6.62
34	A"	1402	1394	0.45
35	A"	1395	1387	3.24
36	A"	1225	1218	0.00
37	A"	1203	1196	0.37
38	A"	1171	1164	0.02
39	A"	1137	1131	2.48
40	A"	1043	1037	0.01
41	A"	945	940	0.32
42	A"	935	930	1.11
43	A"	856	851	0.13
44	A"	760	755	0.18
45	A"	378	376	0.05
46	A"	296	295	0.02
47	A"	270	269	0.02
48	A"	222	220	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35369.0 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 35163.9 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 PBEPBE/cc-pVDZ

A	B	C
0.16401	0.10187	0.09318

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.090	0.409	0.000
C2	0.333	-1.746	0.000
C3	-0.090	-0.721	1.087
C4	-0.090	-0.721	-1.087
C5	1.222	1.200	0.000
C6	-1.293	1.350	0.000
H7	1.424	-1.937	0.000
H8	-0.187	-2.724	0.000
H9	0.586	-0.581	1.956
H10	0.586	-0.581	-1.956
H11	-1.113	-0.918	1.469
H12	-1.113	-0.918	-1.469
H13	2.107	0.530	0.000
H14	-2.248	0.787	0.000
H15	1.294	1.850	-0.897
H16	1.294	1.850	0.897
H17	-1.288	2.008	0.896
H18	-1.288	2.008	-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		2.1960	1.5680	1.5680	1.5325	1.5270	2.7924	3.1344	2.2939	2.2939	2.2280	2.2280	2.2004	2.1908	2.1910	2.1910	2.1890	2.1890
C2	2.1960		1.5531	1.5531	3.0772	3.4970	1.1084	1.1075	2.2906	2.2906	2.2209	2.2209	2.8853	3.6161	3.8293	3.8293	4.1853	4.1853
C3	1.5680	1.5531		2.1747	2.5679	2.6301	2.2262	2.2814	1.1095	3.1206	1.1092	2.7601	2.7519	2.8481	3.5309	2.9266	2.9856	3.5792
C4	1.5680	1.5531	2.1747		2.5679	2.6301	2.2262	2.2814	3.1206	1.1095	2.7601	1.1092	2.7519	2.8481	2.9266	3.5309	3.5792	2.9856
C5	1.5325	3.0772	2.5679	2.5679		2.5192	3.1433	4.1693	2.7206	2.7206	3.4781	3.4781	1.1097	3.4951	1.1106	1.1106	2.7846	2.7846
C6	1.5270	3.4970	2.6301	2.6301	2.5192		4.2648	4.2218	3.3291	3.3291	2.7085	2.7085	3.4969	1.1097	2.7833	2.7833	1.1110	1.1110
H7	2.7924	1.1084	2.2262	2.2262	3.1433	4.2648		1.7933	2.5235	2.5235	3.1038	3.1038	2.5591	4.5725	3.8943	3.8943	4.8700	4.8700
H8	3.1344	1.1075	2.2814	2.2814	4.1693	4.2218	1.7933		3.0026	3.0026	2.5051	2.5051	3.9808	4.0713	4.8913	4.8913	4.9399	4.9399
H9	2.2939	2.2906	1.1095	3.1206	2.7206	3.3291	2.5235	3.0026		3.9118	1.7991	3.8376	2.7152	3.7050	3.8150	2.7448	3.3664	4.2827
H10	2.2939	2.2906	3.1206	1.1095	2.7206	3.3291	2.5235	3.0026	3.9118		3.8376	1.7991	2.7152	3.7050	2.7448	3.8150	4.2827	3.3664
H11	2.2280	2.2209	1.1092	2.7601	3.4781	2.7085	3.1038	2.5051	1.7991	3.8376		2.9373	3.8236	2.5204	4.3656	3.7132	2.9865	3.7659
H12	2.2280	2.2209	2.7601	1.1092	3.4781	2.7085	3.1038	2.5051	3.8376	1.7991	2.9373		3.8236	2.5204	3.7132	4.3656	3.7659	2.9865
H13	2.2004	2.8853	2.7519	2.7519	1.1097	3.4969	2.5591	3.9808	2.7152	2.7152	3.8236	3.8236		4.3626	1.7915	1.7915	3.8089	3.8089
H14	2.1908	3.6161	2.8481	2.8481	3.4951	1.1097	4.5725	4.0713	3.7050	3.7050	2.5204	2.5204	4.3626		3.8062	3.8062	1.7933	1.7933
H15	2.1910	3.8293	3.5309	2.9266	1.1106	2.7833	3.8943	4.8913	3.8150	2.7448	4.3656	3.7132	1.7915	3.8062		1.7945	3.1474	2.5867
H16	2.1910	3.8293	2.9266	3.5309	1.1106	2.7833	3.8943	4.8913	2.7448	3.8150	3.7132	4.3656	1.7915	3.8062	1.7945		2.5867	3.1474
H17	2.1890	4.1853	2.9856	3.5792	2.7846	1.1110	4.8700	4.9399	3.3664	4.2827	2.9865	3.7659	3.8089	1.7933	3.1474	2.5867		1.7917
H18	2.1890	4.1853	3.5792	2.9856	2.7846	1.1110	4.8700	4.9399	4.2827	3.3664	3.7659	2.9865	3.8089	1.7933	2.5867	3.1474	1.7917

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	89.430	C1	C3	H9	116.873
C1	C3	H11	111.508	C1	C4	C2	89.430
C1	C4	H10	116.873	C1	C4	H12	111.508
C1	C5	H13	111.769	C1	C5	H15	110.973
C1	C5	H16	110.973	C1	C6	H14	111.400
C1	C6	H17	111.176	C1	C6	H18	111.176
C2	C3	H9	117.735	C2	C3	H11	111.983
C2	C4	H10	117.735	C2	C4	H12	111.983
C3	C1	C4	87.812	C3	C1	C5	111.830
C3	C1	C6	116.376	C3	C2	C4	88.870
C3	C2	H7	112.460	C3	C2	H8	117.072
C4	C1	C5	111.830	C4	C1	C6	116.376
C4	C2	H7	112.460	C4	C2	H8	117.072
C5	C1	C6	110.857	H7	C2	H8	108.058
H9	C3	H11	108.368	H10	C4	H12	108.368
H13	C5	H15	107.582	H13	C5	H16	107.582
H14	C6	H17	107.713	H14	C6	H18	107.713
H15	C5	H16	107.779	H17	C6	H18	107.477

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.339
2	C	-0.041
3	C	0.059
4	C	0.059
5	C	0.033
6	C	0.028
7	H	0.024
8	H	0.013
9	H	0.005
10	H	0.005
11	H	0.007
12	H	0.007
13	H	0.018
14	H	0.019
15	H	0.026
16	H	0.026
17	H	0.026
18	H	0.026

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

	x	y	z	Total
	-0.015	0.041	0.000	0.044
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.933	0.277	0.000
y	0.277	-40.679	0.000
z	0.000	0.000	-40.635

Traceless
	x	y	z
x	0.724	0.277	0.000
y	0.277	-0.395	0.000
z	0.000	0.000	-0.329

Polar
3z²-r²	-0.658
x²-y²	0.746
xy	0.277
xz	0.000
yz	0.000

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

	x	y	z
x	9.863	-0.111	0.000
y	-0.111	10.704	0.000
z	0.000	0.000	9.610

<r²> (average value of r²) Å²

<r²>	170.245
(<r²>)^1/2	13.048

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C4H6(CH3)2 (1,1-dimethylcyclobutane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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