CCCBDB calculation results Page

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

Energy calculated at wB97X-D/cc-pVTZ

	hartrees
Energy at 0K	-235.857529
Energy at 298.15K	-235.870813
HF Energy	-235.857529
Nuclear repulsion energy	248.866142

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3120	2983	104.85
2	A₁	3106	2969	7.86
3	A₁	3061	2926	35.35
4	A₁	3048	2914	6.41
5	A₁	3037	2904	11.97
6	A₁	1503	1437	9.44
7	A₁	1493	1427	8.46
8	A₁	1422	1359	7.03
9	A₁	1391	1330	0.17
10	A₁	1206	1153	0.07
11	A₁	1160	1109	0.00
12	A₁	963	921	0.38
13	A₁	905	865	0.35
14	A₁	567	542	1.53
15	A₁	430	411	0.02
16	A₁	104	99	0.00
17	A₂	3114	2977	0.00
18	A₂	1495	1429	0.00
19	A₂	1268	1212	0.00
20	A₂	1240	1185	0.00
21	A₂	1134	1084	0.00
22	A₂	996	953	0.00
23	A₂	907	867	0.00
24	A₂	359	343	0.00
25	A₂	178	170	0.00
26	B₁	3114	2977	37.36
27	B₁	3111	2974	60.02
28	B₁	3044	2910	51.76
29	B₁	1497	1431	6.13
30	B₁	1473	1408	3.60
31	B₁	1307	1249	0.01
32	B₁	1170	1119	3.20
33	B₁	909	869	0.01
34	B₁	805	770	2.32
35	B₁	286	274	0.06
36	B₁	170	163	0.03
37	B₂	3109	2972	35.17
38	B₂	3059	2924	0.90
39	B₂	3037	2903	46.05
40	B₂	1493	1427	3.53
41	B₂	1416	1353	5.10
42	B₂	1378	1317	13.08
43	B₂	1279	1223	2.03
44	B₂	1259	1204	0.14
45	B₂	1087	1039	0.27
46	B₂	968	925	2.63
47	B₂	781	747	0.19
48	B₂	399	381	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36677.5 cm^-1
Scaled (by 0.956) Zero Point Vibrational Energy (zpe) 35063.7 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/cc-pVTZ

A	B	C
0.26543	0.07417	0.06781

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

Geometric Data calculated at wB97X-D/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	2.039	0.742
C6	0.000	-2.039	0.742
H7	-1.714	0.000	0.449
H8	-1.743	0.000	-1.321
H9	1.714	0.000	0.449
H10	1.743	0.000	-1.321
H11	0.000	1.681	-1.373
H12	0.000	-1.681	-1.373
H13	0.000	1.476	1.678
H14	0.000	-1.476	1.678
H15	0.883	2.683	0.745
H16	-0.883	2.683	0.745
H17	-0.883	-2.683	0.745
H18	0.883	-2.683	0.745

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1843	1.5514	1.5514	2.6010	2.6010	1.0917	1.0895	2.9461	2.9671	2.2079	2.2079	2.8087	2.8087	3.5386	2.9438	2.9438	3.5386
C2	2.1843		1.5514	1.5514	2.6010	2.6010	2.9461	2.9671	1.0917	1.0895	2.2079	2.2079	2.8087	2.8087	2.9438	3.5386	3.5386	2.9438
C3	1.5514	1.5514		2.2036	1.5148	3.3586	2.2266	2.2395	2.2266	2.2395	1.0909	2.9326	2.1589	3.3413	2.1688	2.1688	4.0656	4.0656
C4	1.5514	1.5514	2.2036		3.3586	1.5148	2.2266	2.2395	2.2266	2.2395	2.9326	1.0909	3.3413	2.1589	4.0656	4.0656	2.1688	2.1688
C5	2.6010	2.6010	1.5148	3.3586		4.0778	2.6797	3.3842	2.6797	3.3842	2.1444	4.2791	1.0927	3.6370	1.0927	1.0927	4.8038	4.8038
C6	2.6010	2.6010	3.3586	1.5148	4.0778		2.6797	3.3842	2.6797	3.3842	4.2791	2.1444	3.6370	1.0927	4.8038	4.8038	1.0927	1.0927
H7	1.0917	2.9461	2.2266	2.2266	2.6797	2.6797		1.7707	3.4282	3.8845	3.0140	3.0140	2.5739	2.5739	3.7456	2.8245	2.8245	3.7456
H8	1.0895	2.9671	2.2395	2.2395	3.3842	3.3842	1.7707		3.8845	3.4870	2.4226	2.4226	3.7699	3.7699	4.2854	3.4941	3.4941	4.2854
H9	2.9461	1.0917	2.2266	2.2266	2.6797	2.6797	3.4282	3.8845		1.7707	3.0140	3.0140	2.5739	2.5739	2.8245	3.7456	3.7456	2.8245
H10	2.9671	1.0895	2.2395	2.2395	3.3842	3.3842	3.8845	3.4870	1.7707		2.4226	2.4226	3.7699	3.7699	3.4941	4.2854	4.2854	3.4941
H11	2.2079	2.2079	1.0909	2.9326	2.1444	4.2791	3.0140	2.4226	3.0140	2.4226		3.3626	3.0576	4.3900	2.5034	2.5034	4.9307	4.9307
H12	2.2079	2.2079	2.9326	1.0909	4.2791	2.1444	3.0140	2.4226	3.0140	2.4226	3.3626		4.3900	3.0576	4.9307	4.9307	2.5034	2.5034
H13	2.8087	2.8087	2.1589	3.3413	1.0927	3.6370	2.5739	3.7699	2.5739	3.7699	3.0576	4.3900		2.9510	1.7630	1.7630	4.3525	4.3525
H14	2.8087	2.8087	3.3413	2.1589	3.6370	1.0927	2.5739	3.7699	2.5739	3.7699	4.3900	3.0576	2.9510		4.3525	4.3525	1.7630	1.7630
H15	3.5386	2.9438	2.1688	4.0656	1.0927	4.8038	3.7456	4.2854	2.8245	3.4941	2.5034	4.9307	1.7630	4.3525		1.7652	5.6492	5.3663
H16	2.9438	3.5386	2.1688	4.0656	1.0927	4.8038	2.8245	3.4941	3.7456	4.2854	2.5034	4.9307	1.7630	4.3525	1.7652		5.3663	5.6492
H17	2.9438	3.5386	4.0656	2.1688	4.8038	1.0927	2.8245	3.4941	3.7456	4.2854	4.9307	2.5034	4.3525	1.7630	5.6492	5.3663		1.7652
H18	3.5386	2.9438	4.0656	2.1688	4.8038	1.0927	3.7456	4.2854	2.8245	3.4941	4.9307	2.5034	4.3525	1.7630	5.3663	5.6492	1.7652

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	89.494	C1	C3	C5	116.047
C1	C3	H11	112.181	C1	C4	C2	89.494
C1	C4	C5	48.375	C1	C4	H12	112.181
C2	C3	C5	116.047	C2	C3	H11	112.181
C2	C4	C6	116.047	C2	C4	H12	112.181
C3	C1	C4	90.506	C3	C1	H7	113.663
C3	C1	H8	114.874	C3	C2	C4	90.506
C3	C2	H9	113.663	C3	C2	H10	114.874
C3	C5	H13	110.745	C3	C5	H15	111.530
C3	C5	H16	111.530	C4	C1	H7	113.663
C4	C1	H8	114.874	C4	C2	H9	113.663
C4	C2	H10	114.874	C4	C6	H14	110.745
C4	C6	H17	111.530	C4	C6	H18	111.530
C5	C3	H11	109.699	C6	C4	H12	109.699
H7	C1	H8	108.551	H9	C2	H10	108.551
H13	C5	H15	107.549	H13	C5	H16	107.549
H14	C6	H17	107.549	H14	C6	H18	107.549
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/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.202
2	C	-0.202
3	C	-0.045
4	C	-0.045
5	C	-0.284
6	C	-0.284
7	H	0.084
8	H	0.089
9	H	0.084
10	H	0.089
11	H	0.094
12	H	0.094
13	H	0.082
14	H	0.082
15	H	0.091
16	H	0.091
17	H	0.091
18	H	0.091

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	-0.172	0.172
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.283	0.000	0.000
y	0.000	-40.685	0.000
z	0.000	0.000	-39.356

Traceless
	x	y	z
x	-0.262	0.000	0.000
y	0.000	-0.865	0.000
z	0.000	0.000	1.128

Polar
3z²-r²	2.256
x²-y²	0.402
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	9.959	0.000	0.000
y	0.000	11.749	0.000
z	0.000	0.000	9.367

<r²> (average value of r²) Å²

<r²>	196.378
(<r²>)^1/2	14.013

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

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

States and conformations

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