CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2V	¹A₁

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.257753
Energy at 298.15K	-234.271520
HF Energy	-234.257753
Nuclear repulsion energy	249.075759

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/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3224	2923	167.89
2	A₁	3201	2901	20.04
3	A₁	3169	2872	25.98
4	A₁	3160	2865	4.29
5	A₁	3145	2850	13.61
6	A₁	1629	1477	4.24
7	A₁	1610	1460	9.35
8	A₁	1542	1398	6.13
9	A₁	1503	1362	0.40
10	A₁	1297	1176	0.03
11	A₁	1217	1103	0.05
12	A₁	1031	934	0.57
13	A₁	955	866	0.05
14	A₁	603	547	1.29
15	A₁	457	415	0.01
16	A₁	110	100	0.00
17	A₂	3200	2900	0.00
18	A₂	1610	1460	0.00
19	A₂	1386	1257	0.00
20	A₂	1351	1225	0.00
21	A₂	1215	1102	0.00
22	A₂	1065	965	0.00
23	A₂	958	868	0.00
24	A₂	378	343	0.00
25	A₂	244	221	0.00
26	B₁	3211	2910	47.50
27	B₁	3200	2900	99.81
28	B₁	3160	2864	67.11
29	B₁	1613	1462	3.76
30	B₁	1600	1450	2.57
31	B₁	1427	1294	0.07
32	B₁	1255	1138	2.46
33	B₁	968	878	0.29
34	B₁	870	788	1.21
35	B₁	302	274	0.03
36	B₁	232	211	0.02
37	B₂	3205	2905	45.00
38	B₂	3161	2865	4.31
39	B₂	3145	2851	62.28
40	B₂	1610	1459	2.70
41	B₂	1534	1391	2.44
42	B₂	1498	1358	12.61
43	B₂	1386	1256	0.03
44	B₂	1354	1227	0.05
45	B₂	1142	1035	0.69
46	B₂	1031	934	1.37
47	B₂	813	737	0.33
48	B₂	416	377	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38696.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35074.2 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 HF/Def2TZVPP

A	B	C
0.26778	0.07391	0.06752

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.090	0.000	-0.441
C2	1.090	0.000	-0.441
C3	0.000	1.103	-0.445
C4	0.000	-1.103	-0.445
C5	0.000	2.058	0.735
C6	0.000	-2.058	0.735
H7	-1.712	0.000	0.446
H8	-1.737	0.000	-1.309
H9	1.712	0.000	0.446
H10	1.737	0.000	-1.309
H11	0.000	1.673	-1.366
H12	0.000	-1.673	-1.366
H13	0.000	1.518	1.675
H14	0.000	-1.518	1.675
H15	0.875	2.700	0.729
H16	-0.875	2.700	0.729
H17	-0.875	-2.700	0.729
H18	0.875	-2.700	0.729

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1810	1.5508	1.5508	2.6093	2.6093	1.0832	1.0821	2.9395	2.9573	2.2006	2.2006	2.8237	2.8237	3.5388	2.9504	2.9504	3.5388
C2	2.1810		1.5508	1.5508	2.6093	2.6093	2.9395	2.9573	1.0832	1.0821	2.2006	2.2006	2.8237	2.8237	2.9504	3.5388	3.5388	2.9504
C3	1.5508	1.5508		2.2053	1.5183	3.3739	2.2227	2.2312	2.2227	2.2312	1.0833	2.9242	2.1606	3.3712	2.1669	2.1669	4.0747	4.0747
C4	1.5508	1.5508	2.2053		3.3739	1.5183	2.2227	2.2312	2.2227	2.2312	2.9242	1.0833	3.3712	2.1606	4.0747	4.0747	2.1669	2.1669
C5	2.6093	2.6093	1.5183	3.3739		4.1163	2.6926	3.3808	2.6926	3.3808	2.1363	4.2818	1.0842	3.6981	1.0854	1.0854	4.8378	4.8378
C6	2.6093	2.6093	3.3739	1.5183	4.1163		2.6926	3.3808	2.6926	3.3808	4.2818	2.1363	3.6981	1.0842	4.8378	4.8378	1.0854	1.0854
H7	1.0832	2.9395	2.2227	2.2227	2.6926	2.6926		1.7554	3.4238	3.8694	3.0021	3.0021	2.5975	2.5975	3.7501	2.8406	2.8406	3.7501
H8	1.0821	2.9573	2.2312	2.2312	3.3808	3.3808	1.7554		3.8694	3.4730	2.4117	2.4117	3.7719	3.7719	4.2738	3.4907	3.4907	4.2738
H9	2.9395	1.0832	2.2227	2.2227	2.6926	2.6926	3.4238	3.8694		1.7554	3.0021	3.0021	2.5975	2.5975	2.8406	3.7501	3.7501	2.8406
H10	2.9573	1.0821	2.2312	2.2312	3.3808	3.3808	3.8694	3.4730	1.7554		2.4117	2.4117	3.7719	3.7719	3.4907	4.2738	4.2738	3.4907
H11	2.2006	2.2006	1.0833	2.9242	2.1363	4.2818	3.0021	2.4117	3.0021	2.4117		3.3452	3.0454	4.4083	2.4924	2.4924	4.9269	4.9269
H12	2.2006	2.2006	2.9242	1.0833	4.2818	2.1363	3.0021	2.4117	3.0021	2.4117	3.3452		4.4083	3.0454	4.9269	4.9269	2.4924	2.4924
H13	2.8237	2.8237	2.1606	3.3712	1.0842	3.6981	2.5975	3.7719	2.5975	3.7719	3.0454	4.4083		3.0368	1.7485	1.7485	4.4107	4.4107
H14	2.8237	2.8237	3.3712	2.1606	3.6981	1.0842	2.5975	3.7719	2.5975	3.7719	4.4083	3.0454	3.0368		4.4107	4.4107	1.7485	1.7485
H15	3.5388	2.9504	2.1669	4.0747	1.0854	4.8378	3.7501	4.2738	2.8406	3.4907	2.4924	4.9269	1.7485	4.4107		1.7507	5.6764	5.3996
H16	2.9504	3.5388	2.1669	4.0747	1.0854	4.8378	2.8406	3.4907	3.7501	4.2738	2.4924	4.9269	1.7485	4.4107	1.7507		5.3996	5.6764
H17	2.9504	3.5388	4.0747	2.1669	4.8378	1.0854	2.8406	3.4907	3.7501	4.2738	4.9269	2.4924	4.4107	1.7485	5.6764	5.3996		1.7507
H18	3.5388	2.9504	4.0747	2.1669	4.8378	1.0854	3.7501	4.2738	2.8406	3.4907	4.9269	2.4924	4.4107	1.7485	5.3996	5.6764	1.7507

picture of cis-1,3-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	89.364	C1	C3	C5	116.457
C1	C3	H11	112.097	C1	C4	C2	89.364
C1	C4	C5	48.165	C1	C4	H12	112.097
C2	C3	C5	116.457	C2	C3	H11	112.097
C2	C4	C6	116.457	C2	C4	H12	112.097
C3	C1	C4	90.635	C3	C1	H7	113.919
C3	C1	H8	114.697	C3	C2	C4	90.635
C3	C2	H9	113.919	C3	C2	H10	114.697
C3	C5	H13	111.140	C3	C5	H15	111.584
C3	C5	H16	111.584	C4	C1	H7	113.919
C4	C1	H8	114.697	C4	C2	H9	113.919
C4	C2	H10	114.697	C4	C6	H14	111.140
C4	C6	H17	111.584	C4	C6	H18	111.584
C5	C3	H11	109.257	C6	C4	H12	109.257
H7	C1	H8	108.335	H9	C2	H10	108.335
H13	C5	H15	107.399	H13	C5	H16	107.399
H14	C6	H17	107.399	H14	C6	H18	107.399
H15	C5	H16	107.512	H17	C6	H18	107.512

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	-0.237
2	C	-0.237
3	C	0.192
4	C	0.192
5	C	-0.230
6	C	-0.230
7	H	0.041
8	H	0.044
9	H	0.041
10	H	0.044
11	H	0.035
12	H	0.035
13	H	0.040
14	H	0.040
15	H	0.058
16	H	0.058
17	H	0.058
18	H	0.058

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

	x	y	z	Total
	0.000	0.000	-0.173	0.173
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.709	0.000	0.000
y	0.000	-41.348	0.000
z	0.000	0.000	-39.706

Traceless
	x	y	z
x	-0.182	0.000	0.000
y	0.000	-1.140	0.000
z	0.000	0.000	1.322

Polar
3z²-r²	2.644
x²-y²	0.639
xy	0.000
xz	0.000
yz	0.000

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

	x	y	z
x	9.637	0.000	0.000
y	0.000	11.283	0.000
z	0.000	0.000	8.962

<r²> (average value of r²) Å²

<r²>	197.025
(<r²>)^1/2	14.037

All results from a given calculation for C₆H₁₂ (cis-1,3-dimethylcyclobutane)

using model chemistry: HF/Def2TZVPP

States and conformations

	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 C6H12 (cis-1,3-dimethylcyclobutane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₆H₁₂ (cis-1,3-dimethylcyclobutane)