CCCBDB calculation results Page

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

Energy calculated at wB97X-D/aug-cc-pVTZ

	hartrees
Energy at 0K	-235.859310
Energy at 298.15K	-235.872582
HF Energy	-235.859310
Nuclear repulsion energy	248.884346

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/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3118	2983	103.52
2	A₁	3104	2969	7.84
3	A₁	3059	2926	34.83
4	A₁	3046	2914	6.93
5	A₁	3036	2904	11.72
6	A₁	1502	1437	9.13
7	A₁	1492	1427	9.16
8	A₁	1421	1359	6.74
9	A₁	1391	1331	0.13
10	A₁	1205	1153	0.07
11	A₁	1160	1110	0.00
12	A₁	963	921	0.40
13	A₁	905	865	0.35
14	A₁	566	541	1.48
15	A₁	429	411	0.02
16	A₁	104	100	0.00
17	A₂	3112	2977	0.00
18	A₂	1494	1429	0.00
19	A₂	1267	1212	0.00
20	A₂	1238	1185	0.00
21	A₂	1133	1084	0.00
22	A₂	995	951	0.00
23	A₂	907	867	0.00
24	A₂	359	343	0.00
25	A₂	175	167	0.00
26	B₁	3112	2977	38.19
27	B₁	3109	2974	60.20
28	B₁	3042	2910	51.90
29	B₁	1496	1431	6.47
30	B₁	1473	1409	4.01
31	B₁	1306	1249	0.00
32	B₁	1170	1119	3.07
33	B₁	909	869	0.01
34	B₁	803	768	2.09
35	B₁	286	273	0.06
36	B₁	167	160	0.02
37	B₂	3107	2972	35.65
38	B₂	3057	2924	0.83
39	B₂	3036	2904	46.05
40	B₂	1492	1427	3.54
41	B₂	1414	1353	5.20
42	B₂	1377	1317	13.42
43	B₂	1278	1223	2.18
44	B₂	1259	1204	0.17
45	B₂	1086	1039	0.31
46	B₂	967	925	2.59
47	B₂	780	747	0.16
48	B₂	399	382	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36652.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 35061.3 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/aug-cc-pVTZ

A	B	C
0.26587	0.07415	0.06778

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

Geometric Data calculated at wB97X-D/aug-cc-pVTZ

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.092	0.000	-0.448
C2	1.092	0.000	-0.448
C3	0.000	1.102	-0.448
C4	0.000	-1.102	-0.448
C5	0.000	2.038	0.742
C6	0.000	-2.038	0.742
H7	-1.714	0.000	0.449
H8	-1.743	0.000	-1.322
H9	1.714	0.000	0.449
H10	1.743	0.000	-1.322
H11	0.000	1.682	-1.372
H12	0.000	-1.682	-1.372
H13	0.000	1.474	1.678
H14	0.000	-1.474	1.678
H15	0.883	2.682	0.746
H16	-0.883	2.682	0.746
H17	-0.883	-2.682	0.746
H18	0.883	-2.682	0.746

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1842	1.5513	1.5513	2.6006	2.6006	1.0917	1.0895	2.9459	2.9669	2.2079	2.2079	2.8079	2.8079	3.5381	2.9432	2.9432	3.5381
C2	2.1842		1.5513	1.5513	2.6006	2.6006	2.9459	2.9669	1.0917	1.0895	2.2079	2.2079	2.8079	2.8079	2.9432	3.5381	3.5381	2.9432
C3	1.5513	1.5513		2.2036	1.5145	3.3580	2.2264	2.2396	2.2264	2.2396	1.0909	2.9329	2.1585	3.3398	2.1683	2.1683	4.0648	4.0648
C4	1.5513	1.5513	2.2036		3.3580	1.5145	2.2264	2.2396	2.2264	2.2396	2.9329	1.0909	3.3398	2.1585	4.0648	4.0648	2.1683	2.1683
C5	2.6006	2.6006	1.5145	3.3580		4.0761	2.6789	3.3841	2.6789	3.3841	2.1444	4.2787	1.0927	3.6344	1.0927	1.0927	4.8020	4.8020
C6	2.6006	2.6006	3.3580	1.5145	4.0761		2.6789	3.3841	2.6789	3.3841	4.2787	2.1444	3.6344	1.0927	4.8020	4.8020	1.0927	1.0927
H7	1.0917	2.9459	2.2264	2.2264	2.6789	2.6789		1.7710	3.4277	3.8843	3.0139	3.0139	2.5727	2.5727	3.7448	2.8236	2.8236	3.7448
H8	1.0895	2.9669	2.2396	2.2396	3.3841	3.3841	1.7710		3.8843	3.4867	2.4228	2.4228	3.7694	3.7694	4.2852	3.4939	3.4939	4.2852
H9	2.9459	1.0917	2.2264	2.2264	2.6789	2.6789	3.4277	3.8843		1.7710	3.0139	3.0139	2.5727	2.5727	2.8236	3.7448	3.7448	2.8236
H10	2.9669	1.0895	2.2396	2.2396	3.3841	3.3841	3.8843	3.4867	1.7710		2.4228	2.4228	3.7694	3.7694	3.4939	4.2852	4.2852	3.4939
H11	2.2079	2.2079	1.0909	2.9329	2.1444	4.2787	3.0139	2.4228	3.0139	2.4228		3.3633	3.0573	4.3887	2.5031	2.5031	4.9302	4.9302
H12	2.2079	2.2079	2.9329	1.0909	4.2787	2.1444	3.0139	2.4228	3.0139	2.4228	3.3633		4.3887	3.0573	4.9302	4.9302	2.5031	2.5031
H13	2.8079	2.8079	2.1585	3.3398	1.0927	3.6344	2.5727	3.7694	2.5727	3.7694	3.0573	4.3887		2.9476	1.7632	1.7632	4.3498	4.3498
H14	2.8079	2.8079	3.3398	2.1585	3.6344	1.0927	2.5727	3.7694	2.5727	3.7694	4.3887	3.0573	2.9476		4.3498	4.3498	1.7632	1.7632
H15	3.5381	2.9432	2.1683	4.0648	1.0927	4.8020	3.7448	4.2852	2.8236	3.4939	2.5031	4.9302	1.7632	4.3498		1.7654	5.6473	5.3643
H16	2.9432	3.5381	2.1683	4.0648	1.0927	4.8020	2.8236	3.4939	3.7448	4.2852	2.5031	4.9302	1.7632	4.3498	1.7654		5.3643	5.6473
H17	2.9432	3.5381	4.0648	2.1683	4.8020	1.0927	2.8236	3.4939	3.7448	4.2852	4.9302	2.5031	4.3498	1.7632	5.6473	5.3643		1.7654
H18	3.5381	2.9432	4.0648	2.1683	4.8020	1.0927	3.7448	4.2852	2.8236	3.4939	4.9302	2.5031	4.3498	1.7632	5.3643	5.6473	1.7654

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	89.492	C1	C3	C5	116.037
C1	C3	H11	112.186	C1	C4	C2	89.492
C1	C4	C5	48.383	C1	C4	H12	112.186
C2	C3	C5	116.037	C2	C3	H11	112.186
C2	C4	C6	116.037	C2	C4	H12	112.186
C3	C1	C4	90.508	C3	C1	H7	113.644
C3	C1	H8	114.877	C3	C2	C4	90.508
C3	C2	H9	113.644	C3	C2	H10	114.877
C3	C5	H13	110.726	C3	C5	H15	111.514
C3	C5	H16	111.514	C4	C1	H7	113.644
C4	C1	H8	114.877	C4	C2	H9	113.644
C4	C2	H10	114.877	C4	C6	H14	110.726
C4	C6	H17	111.514	C4	C6	H18	111.514
C5	C3	H11	109.709	C6	C4	H12	109.709
H7	C1	H8	108.573	H9	C2	H10	108.573
H13	C5	H15	107.567	H13	C5	H16	107.567
H14	C6	H17	107.567	H14	C6	H18	107.567
H15	C5	H16	107.764	H17	C6	H18	107.764

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.859
2	C	-0.859
3	C	0.265
4	C	0.265
5	C	-1.092
6	C	-1.092
7	H	0.224
8	H	0.355
9	H	0.224
10	H	0.355
11	H	0.320
12	H	0.320
13	H	0.355
14	H	0.355
15	H	0.216
16	H	0.216
17	H	0.216
18	H	0.216

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	-0.186	0.186
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.344	0.000	0.000
y	0.000	-40.778	0.000
z	0.000	0.000	-39.394

Traceless
	x	y	z
x	-0.258	0.000	0.000
y	0.000	-0.909	0.000
z	0.000	0.000	1.167

Polar
3z²-r²	2.334
x²-y²	0.434
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	10.340	0.000	0.000
y	0.000	12.194	0.000
z	0.000	0.000	9.669

<r²> (average value of r²) Å²

<r²>	196.429
(<r²>)^1/2	14.015

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

using model chemistry: wB97X-D/aug-cc-pVTZ

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/aug-cc-pVTZ

States and conformations

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