CCCBDB calculation results Page

using model chemistry: HF/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 HF/STO-3G

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

Geometric Data calculated at HF/STO-3G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HF/STO-3G

	hartrees
Energy at 0K	-231.437890
Energy at 298.15K	-231.451448
Nuclear repulsion energy	253.698188

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 HF/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3063	2.63
2	A'	3750	3062	4.86
3	A'	3747	3060	0.95
4	A'	3740	3054	0.20
5	A'	3623	2958	1.12
6	A'	3611	2949	0.83
7	A'	3563	2909	2.23
8	A'	3563	2909	2.68
9	A'	1841	1503	0.96
10	A'	1835	1499	0.17
11	A'	1833	1497	0.46
12	A'	1806	1475	0.35
13	A'	1742	1423	0.65
14	A'	1736	1417	0.07
15	A'	1651	1348	0.23
16	A'	1569	1281	7.91
17	A'	1489	1215	14.19
18	A'	1438	1174	0.76
19	A'	1201	981	1.21
20	A'	1169	954	0.31
21	A'	1151	940	0.27
22	A'	1114	909	0.15
23	A'	1003	819	0.12
24	A'	858	701	0.94
25	A'	728	595	0.34
26	A'	438	358	0.10
27	A'	383	313	0.00
28	A'	67	55	0.00
29	A"	3747	3059	3.20
30	A"	3746	3058	0.22
31	A"	3742	3055	0.12
32	A"	3614	2951	2.76
33	A"	1844	1506	1.59
34	A"	1834	1497	0.00
35	A"	1810	1478	0.06
36	A"	1587	1296	3.16
37	A"	1535	1254	0.58
38	A"	1474	1204	3.41
39	A"	1461	1193	0.91
40	A"	1296	1058	0.00
41	A"	1190	972	0.00
42	A"	1173	958	0.03
43	A"	1090	890	0.61
44	A"	944	771	0.14
45	A"	442	361	0.04
46	A"	347	283	0.00
47	A"	274	224	0.02
48	A"	240	196	0.01

Unscaled Zero Point Vibrational Energy (zpe) 43894.6 cm^-1
Scaled (by 0.8165) Zero Point Vibrational Energy (zpe) 35839.9 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 HF/STO-3G

A	B	C
0.16308	0.10148	0.09284

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

Geometric Data calculated at HF/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.046	0.406	0.000
C2	0.167	-1.786	0.000
C3	-0.046	-0.709	1.096
C4	-0.046	-0.709	-1.096
C5	1.250	1.248	0.000
C6	-1.286	1.324	0.000
H7	1.168	-2.206	0.000
H8	-0.553	-2.599	0.000
H9	0.744	-0.633	1.838
H10	0.744	-0.633	-1.838
H11	-0.999	-0.803	1.608
H12	-0.999	-0.803	-1.608
H13	2.125	0.606	0.000
H14	-2.199	0.737	0.000
H15	1.292	1.882	-0.880
H16	1.292	1.882	0.880
H17	-1.290	1.961	0.880
H18	-1.290	1.961	-0.880

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.2022	1.5634	1.5634	1.5443	1.5429	2.8810	3.0483	2.2543	2.2543	2.2266	2.2266	2.1801	2.1790	2.1781	2.1781	2.1769	2.1769
C2	2.2022		1.5507	1.5507	3.2206	3.4322	1.0865	1.0865	2.2453	2.2453	2.2159	2.2159	3.0911	3.4587	3.9366	3.9366	4.1147	4.1147
C3	1.5634	1.5507		2.1912	2.5895	2.6214	2.2173	2.2432	1.0866	3.0391	1.0865	2.8685	2.7644	2.8161	3.5228	2.9243	2.9532	3.5467
C4	1.5634	1.5507	2.1912		2.5895	2.6214	2.2173	2.2432	3.0391	1.0866	2.8685	1.0865	2.7644	2.8161	2.9243	3.5228	3.5467	2.9532
C5	1.5443	3.2206	2.5895	2.5895		2.5367	3.4549	4.2484	2.6775	2.6775	3.4419	3.4419	1.0857	3.4865	1.0863	1.0863	2.7807	2.7807
C6	1.5429	3.4322	2.6214	2.6214	2.5367		4.2997	3.9912	3.3657	3.3657	2.6819	2.6819	3.4861	1.0857	2.7811	2.7811	1.0864	1.0864
H7	2.8810	1.0865	2.2173	2.2173	3.4549	4.2997		1.7659	2.4568	2.4568	3.0419	3.0419	2.9706	4.4728	4.1843	4.1843	4.9176	4.9176
H8	3.0483	1.0865	2.2432	2.2432	4.2484	3.9912	1.7659		2.9883	2.9883	2.4519	2.4519	4.1771	3.7205	4.9262	4.9262	4.7023	4.7023
H9	2.2543	2.2453	1.0866	3.0391	2.6775	3.3657	2.4568	2.9883		3.6763	1.7663	3.8658	2.6116	3.7308	3.7438	2.7465	3.4321	4.2722
H10	2.2543	2.2453	3.0391	1.0866	2.6775	3.3657	2.4568	2.9883	3.6763		3.8658	1.7663	2.6116	3.7308	2.7465	3.7438	4.2722	3.4321
H11	2.2266	2.2159	1.0865	2.8685	3.4419	2.6819	3.0419	2.4519	1.7663	3.8658		3.2163	3.7858	2.5297	4.3191	3.6043	2.8727	3.7303
H12	2.2266	2.2159	2.8685	1.0865	3.4419	2.6819	3.0419	2.4519	3.8658	1.7663	3.2163		3.7858	2.5297	3.6043	4.3191	3.7303	2.8727
H13	2.1801	3.0911	2.7644	2.7644	1.0857	3.4861	2.9706	4.1771	2.6116	2.6116	3.7858	3.7858		4.3267	1.7603	1.7603	3.7781	3.7781
H14	2.1790	3.4587	2.8161	2.8161	3.4865	1.0857	4.4728	3.7205	3.7308	3.7308	2.5297	2.5297	4.3267		3.7788	3.7788	1.7604	1.7604
H15	2.1781	3.9366	3.5228	2.9243	1.0863	2.7811	4.1843	4.9262	3.7438	2.7465	4.3191	3.6043	1.7603	3.7788		1.7608	3.1264	2.5835
H16	2.1781	3.9366	2.9243	3.5228	1.0863	2.7811	4.1843	4.9262	2.7465	3.7438	3.6043	4.3191	1.7603	3.7788	1.7608		2.5835	3.1264
H17	2.1769	4.1147	2.9532	3.5467	2.7807	1.0864	4.9176	4.7023	3.4321	4.2722	2.8727	3.7303	3.7781	1.7604	3.1264	2.5835		1.7605
H18	2.1769	4.1147	3.5467	2.9532	2.7807	1.0864	4.9176	4.7023	4.2722	3.4321	3.7303	2.8727	3.7781	1.7604	2.5835	3.1264	1.7605

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	90.012	C1	C3	H9	115.388
C1	C3	H11	113.101	C1	C4	C2	90.012
C1	C4	H10	115.388	C1	C4	H12	113.101
C1	C5	H13	110.767	C1	C5	H15	110.572
C1	C5	H16	110.572	C1	C6	H14	110.784
C1	C6	H17	110.577	C1	C6	H18	110.577
C2	C3	H9	115.603	C2	C3	H11	113.161
C2	C4	H10	115.603	C2	C4	H12	113.161
C3	C1	C4	88.977	C3	C1	C5	112.864
C3	C1	C6	115.106	C3	C2	C4	89.907
C3	C2	H7	113.272	C3	C2	H8	115.425
C4	C1	C5	112.864	C4	C1	C6	115.106
C4	C2	H7	113.272	C4	C2	H8	115.425
C5	C1	C6	110.504	H7	C2	H8	108.712
H9	C3	H11	108.745	H10	C4	H12	108.745
H13	C5	H15	108.279	H13	C5	H16	108.279
H14	C6	H17	108.283	H14	C6	H18	108.283
H15	C5	H16	108.284	H17	C6	H18	108.246

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.050
2	C	-0.108
3	C	-0.112
4	C	-0.112
5	C	-0.181
6	C	-0.183
7	H	0.053
8	H	0.052
9	H	0.050
10	H	0.050
11	H	0.052
12	H	0.052
13	H	0.055
14	H	0.055
15	H	0.056
16	H	0.056
17	H	0.057
18	H	0.057

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

	x	y	z	Total
	-0.005	0.057	0.000	0.057
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-37.587	0.120	0.000
y	0.120	-38.355	0.000
z	0.000	0.000	-38.117

Traceless
	x	y	z
x	0.649	0.120	0.000
y	0.120	-0.503	0.000
z	0.000	0.000	-0.146

Polar
3z²-r²	-0.292
x²-y²	0.768
xy	0.120
xz	0.000
yz	0.000

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

	x	y	z
x	4.536	-0.017	0.000
y	-0.017	4.911	0.000
z	0.000	0.000	4.512

<r²> (average value of r²) Å²

<r²>	168.880
(<r²>)^1/2	12.995

	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: HF/STO-3G

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

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