CCCBDB calculation results Page

using model chemistry: PBEPBE/STO-3G

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/STO-3G

Rotational Constants (cm^-1) from geometry optimized at PBEPBE/STO-3G
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBE/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/STO-3G

	hartrees
Energy at 0K	-232.714724
Energy at 298.15K	-232.727606
Nuclear repulsion energy	250.409886

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/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3415	3120	4.02
2	A'	3414	3119	5.75
3	A'	3411	3117	0.14
4	A'	3402	3108	0.39
5	A'	3291	3006	2.92
6	A'	3283	3000	0.77
7	A'	3241	2961	3.69
8	A'	3240	2960	3.68
9	A'	1650	1507	2.08
10	A'	1643	1501	1.68
11	A'	1629	1488	0.23
12	A'	1611	1472	0.24
13	A'	1534	1402	0.02
14	A'	1521	1390	1.98
15	A'	1415	1293	5.16
16	A'	1389	1269	7.87
17	A'	1312	1198	8.39
18	A'	1274	1164	0.99
19	A'	1068	976	1.96
20	A'	1040	951	0.79
21	A'	1016	928	0.70
22	A'	983	898	0.41
23	A'	898	820	0.05
24	A'	759	693	2.79
25	A'	642	586	1.04
26	A'	392	358	0.05
27	A'	341	312	0.10
28	A'	101	92	0.00
29	A"	3408	3114	3.90
30	A"	3407	3113	0.43
31	A"	3405	3111	0.41
32	A"	3282	2998	5.38
33	A"	1651	1508	4.10
34	A"	1640	1498	0.02
35	A"	1606	1467	0.37
36	A"	1371	1252	0.71
37	A"	1332	1216	0.62
38	A"	1297	1185	3.50
39	A"	1281	1171	5.50
40	A"	1148	1049	0.00
41	A"	1056	965	0.00
42	A"	1036	947	0.35
43	A"	951	869	1.11
44	A"	838	766	0.47
45	A"	390	357	0.46
46	A"	303	277	0.00
47	A"	241	220	0.04
48	A"	207	190	0.03

Unscaled Zero Point Vibrational Energy (zpe) 39382.5 cm^-1
Scaled (by 0.9136) Zero Point Vibrational Energy (zpe) 35979.9 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/STO-3G

A	B	C
0.15934	0.09914	0.09074

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

Geometric Data calculated at PBEPBE/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.067	0.414	0.000
C2	0.246	-1.792	0.000
C3	-0.067	-0.723	1.108
C4	-0.067	-0.723	-1.108
C5	1.253	1.243	0.000
C6	-1.308	1.353	0.000
H7	1.307	-2.108	0.000
H8	-0.398	-2.693	0.000
H9	0.689	-0.615	1.911
H10	0.689	-0.615	-1.911
H11	-1.066	-0.863	1.565
H12	-1.066	-0.863	-1.565
H13	2.135	0.575	0.000
H14	-2.244	0.764	0.000
H15	1.305	1.889	-0.897
H16	1.305	1.889	0.897
H17	-1.303	2.002	0.897
H18	-1.303	2.002	-0.897

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2286	1.5881	1.5881	1.5586	1.5560	2.8721	3.1251	2.2983	2.2983	2.2541	2.2541	2.2075	2.2049	2.2049	2.2049	2.2033	2.2033
C2	2.2286		1.5714	1.5714	3.1982	3.5078	1.1071	1.1072	2.2883	2.2883	2.2433	2.2433	3.0290	3.5678	3.9345	3.9345	4.1952	4.1952
C3	1.5881	1.5714		2.2167	2.6146	2.6605	2.2434	2.2847	1.1076	3.1145	1.1075	2.8577	2.7858	2.8598	3.5675	2.9579	3.0000	3.6022
C4	1.5881	1.5714	2.2167		2.6146	2.6605	2.2434	2.2847	3.1145	1.1076	2.8577	1.1075	2.7858	2.8598	2.9579	3.5675	3.6022	3.0000
C5	1.5586	3.1982	2.6146	2.6146		2.5634	3.3515	4.2686	2.7245	2.7245	3.5021	3.5021	1.1060	3.5298	1.1068	1.1068	2.8139	2.8139
C6	1.5560	3.5078	2.6605	2.6605	2.5634		4.3375	4.1471	3.3925	3.3925	2.7242	2.7242	3.5294	1.1061	2.8140	2.8140	1.1069	1.1069
H7	2.8721	1.1071	2.2434	2.2434	3.3515	4.3375		1.8024	2.5031	2.5031	3.1028	3.1028	2.8082	4.5664	4.0967	4.0967	4.9507	4.9507
H8	3.1251	1.1072	2.2847	2.2847	4.2686	4.1471	1.8024		3.0256	3.0256	2.4988	2.4988	4.1350	3.9186	4.9702	4.9702	4.8649	4.8649
H9	2.2983	2.2883	1.1076	3.1145	2.7245	3.3925	2.5031	3.0256		3.8226	1.8051	3.9021	2.6760	3.7617	3.8127	2.7708	3.4415	4.3243
H10	2.2983	2.2883	3.1145	1.1076	2.7245	3.3925	2.5031	3.0256	3.8226		3.9021	1.8051	2.6760	3.7617	2.7708	3.8127	4.3243	3.4415
H11	2.2541	2.2433	1.1075	2.8577	3.5021	2.7242	3.1028	2.4988	1.8051	3.9021		3.1308	3.8423	2.5467	4.3887	3.6936	2.9518	3.7853
H12	2.2541	2.2433	2.8577	1.1075	3.5021	2.7242	3.1028	2.4988	3.9021	1.8051	3.1308		3.8423	2.5467	3.6936	4.3887	3.7853	2.9518
H13	2.2075	3.0290	2.7858	2.7858	1.1060	3.5294	2.8082	4.1350	2.6760	2.6760	3.8423	3.8423		4.3828	1.7945	1.7945	3.8293	3.8293
H14	2.2049	3.5678	2.8598	2.8598	3.5298	1.1061	4.5664	3.9186	3.7617	3.7617	2.5467	2.5467	4.3828		3.8295	3.8295	1.7948	1.7948
H15	2.2049	3.9345	3.5675	2.9579	1.1068	2.8140	4.0967	4.9702	3.8127	2.7708	4.3887	3.6936	1.7945	3.8295		1.7944	3.1679	2.6110
H16	2.2049	3.9345	2.9579	3.5675	1.1068	2.8140	4.0967	4.9702	2.7708	3.8127	3.6936	4.3887	1.7945	3.8295	1.7944		2.6110	3.1679
H17	2.2033	4.1952	3.0000	3.6022	2.8139	1.1069	4.9507	4.8649	3.4415	4.3243	2.9518	3.7853	3.8293	1.7948	3.1679	2.6110		1.7936
H18	2.2033	4.1952	3.6022	3.0000	2.8139	1.1069	4.9507	4.8649	4.3243	3.4415	3.7853	2.9518	3.8293	1.7948	2.6110	3.1679	1.7936

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	89.717	C1	C3	H9	115.844
C1	C3	H11	112.258	C1	C4	C2	89.717
C1	C4	H10	115.844	C1	C4	H12	112.258
C1	C5	H13	110.736	C1	C5	H15	110.480
C1	C5	H16	110.480	C1	C6	H14	110.703
C1	C6	H17	110.528	C1	C6	H18	110.528
C2	C3	H9	116.263	C2	C3	H11	112.583
C2	C4	H10	116.263	C2	C4	H12	112.583
C3	C1	C4	88.520	C3	C1	C5	112.380
C3	C1	C6	115.597	C3	C2	C4	89.714
C3	C2	H7	112.615	C3	C2	H8	115.987
C4	C1	C5	112.380	C4	C1	C6	115.597
C4	C2	H7	112.615	C4	C2	H8	115.987
C5	C1	C6	110.779	H7	C2	H8	108.970
H9	C3	H11	109.160	H10	C4	H12	109.160
H13	C5	H15	108.379	H13	C5	H16	108.379
H14	C6	H17	108.390	H14	C6	H18	108.390
H15	C5	H16	108.306	H17	C6	H18	108.221

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.027
2	C	-0.150
3	C	-0.150
4	C	-0.150
5	C	-0.233
6	C	-0.234
7	H	0.074
8	H	0.072
9	H	0.071
10	H	0.071
11	H	0.073
12	H	0.073
13	H	0.075
14	H	0.075
15	H	0.076
16	H	0.076
17	H	0.076
18	H	0.076

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

	x	y	z	Total
	-0.010	0.075	0.000	0.076
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-36.460	0.168	0.000
y	0.168	-37.291	0.000
z	0.000	0.000	-37.153

Traceless
	x	y	z
x	0.762	0.168	0.000
y	0.168	-0.484	0.000
z	0.000	0.000	-0.278

Polar
3z²-r²	-0.556
x²-y²	0.830
xy	0.168
xz	0.000
yz	0.000

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

	x	y	z
x	4.685	-0.031	0.000
y	-0.031	5.083	0.000
z	0.000	0.000	4.599

<r²> (average value of r²) Å²

<r²>	171.705
(<r²>)^1/2	13.104

	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/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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