CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-235.836921
Energy at 298.15K	-235.850248
HF Energy	-235.836921
Nuclear repulsion energy	248.380500

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3116	2981	114.80
2	A₁	3103	2968	4.58
3	A₁	3054	2922	38.09
4	A₁	3042	2910	7.16
5	A₁	3032	2900	11.67
6	A₁	1504	1438	10.21
7	A₁	1493	1428	9.40
8	A₁	1421	1359	8.42
9	A₁	1387	1326	0.02
10	A₁	1202	1150	0.07
11	A₁	1161	1111	0.01
12	A₁	963	921	0.29
13	A₁	905	866	0.37
14	A₁	569	544	1.65
15	A₁	432	413	0.03
16	A₁	103	98	0.00
17	A₂	3111	2976	0.00
18	A₂	1495	1430	0.00
19	A₂	1268	1213	0.00
20	A₂	1236	1183	0.00
21	A₂	1132	1083	0.00
22	A₂	998	954	0.00
23	A₂	909	869	0.00
24	A₂	358	343	0.00
25	A₂	195	187	0.00
26	B₁	3111	2976	51.17
27	B₁	3106	2971	51.81
28	B₁	3038	2906	52.06
29	B₁	1497	1432	6.87
30	B₁	1473	1409	4.35
31	B₁	1308	1251	0.01
32	B₁	1170	1119	3.41
33	B₁	911	871	0.00
34	B₁	807	772	2.59
35	B₁	288	275	0.06
36	B₁	186	178	0.08
37	B₂	3106	2971	37.12
38	B₂	3052	2919	1.19
39	B₂	3032	2900	48.05
40	B₂	1493	1428	4.27
41	B₂	1413	1352	6.66
42	B₂	1378	1318	11.85
43	B₂	1276	1220	2.50
44	B₂	1257	1202	0.12
45	B₂	1087	1040	0.08
46	B₂	965	923	2.93
47	B₂	783	749	0.26
48	B₂	398	381	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36662.4 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 35067.5 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 wB97X-D/6-311G**

A	B	C
0.26380	0.07395	0.06763

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.094	0.000	-0.449
C2	1.094	0.000	-0.449
C3	0.000	1.104	-0.449
C4	0.000	-1.104	-0.449
C5	0.000	2.042	0.744
C6	0.000	-2.042	0.744
H7	-1.719	0.000	0.450
H8	-1.747	0.000	-1.325
H9	1.719	0.000	0.450
H10	1.747	0.000	-1.325
H11	0.000	1.685	-1.376
H12	0.000	-1.685	-1.376
H13	0.000	1.478	1.683
H14	0.000	-1.478	1.683
H15	0.885	2.688	0.747
H16	-0.885	2.688	0.747
H17	-0.885	-2.688	0.747
H18	0.885	-2.688	0.747

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1884	1.5541	1.5541	2.6064	2.6064	1.0945	1.0923	2.9530	2.9733	2.2124	2.2124	2.8152	2.8152	3.5461	2.9500	2.9500	3.5461
C2	2.1884		1.5541	1.5541	2.6064	2.6064	2.9530	2.9733	1.0945	1.0923	2.2124	2.2124	2.8152	2.8152	2.9500	3.5461	3.5461	2.9500
C3	1.5541	1.5541		2.2071	1.5184	3.3648	2.2315	2.2444	2.2315	2.2444	1.0939	2.9384	2.1643	3.3477	2.1739	2.1739	4.0734	4.0734
C4	1.5541	1.5541	2.2071		3.3648	1.5184	2.2315	2.2444	2.2315	2.2444	2.9384	1.0939	3.3477	2.1643	4.0734	4.0734	2.1739	2.1739
C5	2.6064	2.6064	1.5184	3.3648		4.0850	2.6855	3.3919	2.6855	3.3919	2.1498	4.2881	1.0953	3.6432	1.0953	1.0953	4.8128	4.8128
C6	2.6064	2.6064	3.3648	1.5184	4.0850		2.6855	3.3919	2.6855	3.3919	4.2881	2.1498	3.6432	1.0953	4.8128	4.8128	1.0953	1.0953
H7	1.0945	2.9530	2.2315	2.2315	2.6855	2.6855		1.7749	3.4371	3.8937	3.0208	3.0208	2.5801	2.5801	3.7540	2.8303	2.8303	3.7540
H8	1.0923	2.9733	2.2444	2.2444	3.3919	3.3919	1.7749		3.8937	3.4944	2.4278	2.4278	3.7790	3.7790	4.2951	3.5021	3.5021	4.2951
H9	2.9530	1.0945	2.2315	2.2315	2.6855	2.6855	3.4371	3.8937		1.7749	3.0208	3.0208	2.5801	2.5801	2.8303	3.7540	3.7540	2.8303
H10	2.9733	1.0923	2.2444	2.2444	3.3919	3.3919	3.8937	3.4944	1.7749		2.4278	2.4278	3.7790	3.7790	3.5021	4.2951	4.2951	3.5021
H11	2.2124	2.2124	1.0939	2.9384	2.1498	4.2881	3.0208	2.4278	3.0208	2.4278		3.3699	3.0653	4.3995	2.5094	2.5094	4.9412	4.9412
H12	2.2124	2.2124	2.9384	1.0939	4.2881	2.1498	3.0208	2.4278	3.0208	2.4278	3.3699		4.3995	3.0653	4.9412	4.9412	2.5094	2.5094
H13	2.8152	2.8152	2.1643	3.3477	1.0953	3.6432	2.5801	3.7790	2.5801	3.7790	3.0653	4.3995		2.9555	1.7671	1.7671	4.3604	4.3604
H14	2.8152	2.8152	3.3477	2.1643	3.6432	1.0953	2.5801	3.7790	2.5801	3.7790	4.3995	3.0653	2.9555		4.3604	4.3604	1.7671	1.7671
H15	3.5461	2.9500	2.1739	4.0734	1.0953	4.8128	3.7540	4.2951	2.8303	3.5021	2.5094	4.9412	1.7671	4.3604		1.7694	5.6602	5.3765
H16	2.9500	3.5461	2.1739	4.0734	1.0953	4.8128	2.8303	3.5021	3.7540	4.2951	2.5094	4.9412	1.7671	4.3604	1.7694		5.3765	5.6602
H17	2.9500	3.5461	4.0734	2.1739	4.8128	1.0953	2.8303	3.5021	3.7540	4.2951	4.9412	2.5094	4.3604	1.7671	5.6602	5.3765		1.7694
H18	3.5461	2.9500	4.0734	2.1739	4.8128	1.0953	3.7540	4.2951	2.8303	3.5021	4.9412	2.5094	4.3604	1.7671	5.3765	5.6602	1.7694

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	89.512	C1	C3	C5	116.050
C1	C3	H11	112.171	C1	C4	C2	89.512
C1	C4	C5	48.399	C1	C4	H12	112.171
C2	C3	C5	116.050	C2	C3	H11	112.171
C2	C4	C6	116.050	C2	C4	H12	112.171
C3	C1	C4	90.488	C3	C1	H7	113.678
C3	C1	H8	114.895	C3	C2	C4	90.488
C3	C2	H9	113.678	C3	C2	H10	114.895
C3	C5	H13	110.763	C3	C5	H15	111.528
C3	C5	H16	111.528	C4	C1	H7	113.678
C4	C1	H8	114.895	C4	C2	H9	113.678
C4	C2	H10	114.895	C4	C6	H14	110.763
C4	C6	H17	111.528	C4	C6	H18	111.528
C5	C3	H11	109.697	C6	C4	H12	109.697
H7	C1	H8	108.506	H9	C2	H10	108.506
H13	C5	H15	107.542	H13	C5	H16	107.542
H14	C6	H17	107.542	H14	C6	H18	107.542
H15	C5	H16	107.746	H17	C6	H18	107.746

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.150
2	C	-0.150
3	C	-0.261
4	C	-0.261
5	C	-0.277
6	C	-0.277
7	H	0.112
8	H	0.119
9	H	0.112
10	H	0.119
11	H	0.122
12	H	0.122
13	H	0.105
14	H	0.105
15	H	0.115
16	H	0.115
17	H	0.115
18	H	0.115

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	-0.149	0.149
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.357	0.000	0.000
y	0.000	-40.728	0.000
z	0.000	0.000	-39.455

Traceless
	x	y	z
x	-0.266	0.000	0.000
y	0.000	-0.822	0.000
z	0.000	0.000	1.088

Polar
3z²-r²	2.175
x²-y²	0.371
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	9.592	0.000	0.000
y	0.000	11.243	0.000
z	0.000	0.000	9.044

<r²> (average value of r²) Å²

<r²>	196.988
(<r²>)^1/2	14.035

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

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