CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-235.778878
Energy at 298.15K	-235.792189
HF Energy	-235.778878
Nuclear repulsion energy

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/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3138	2977	108.37
2	A₁	3127	2966	2.25
3	A₁	3075	2916	43.90
4	A₁	3064	2906	3.20
5	A₁	3054	2897	10.97
6	A₁	1535	1456	9.84
7	A₁	1524	1446	6.65
8	A₁	1449	1374	6.70
9	A₁	1408	1335	0.61
10	A₁	1218	1155	0.11
11	A₁	1170	1109	0.03
12	A₁	970	920	0.48
13	A₁	912	865	0.31
14	A₁	570	540	1.65
15	A₁	435	412	0.01
16	A₁	102	97	0.00
17	A₂	3136	2974	0.00
18	A₂	1527	1449	0.00
19	A₂	1288	1222	0.00
20	A₂	1256	1191	0.00
21	A₂	1147	1088	0.00
22	A₂	1008	956	0.00
23	A₂	918	871	0.00
24	A₂	358	340	0.00
25	A₂	198	187	0.00
26	B₁	3136	2974	52.51
27	B₁	3129	2968	46.99
28	B₁	3060	2903	47.15
29	B₁	1529	1451	5.06
30	B₁	1505	1427	2.09
31	B₁	1328	1260	0.26
32	B₁	1184	1123	2.93
33	B₁	922	874	0.02
34	B₁	816	774	2.78
35	B₁	288	274	0.09
36	B₁	188	178	0.11
37	B₂	3130	2969	34.41
38	B₂	3071	2913	2.43
39	B₂	3055	2897	46.34
40	B₂	1525	1447	3.65
41	B₂	1443	1369	3.19
42	B₂	1399	1327	12.99
43	B₂	1293	1227	0.69
44	B₂	1274	1208	0.01
45	B₂	1098	1041	0.14
46	B₂	976	925	3.17
47	B₂	789	749	0.17
48	B₂	400	379	0.02

Unscaled Zero Point Vibrational Energy (zpe) 37061.5 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 35152.8 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/6-31G*

A	B	C
0.26366	0.07381	0.06750

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.095	0.000	-0.450
C2	1.095	0.000	-0.450
C3	0.000	1.104	-0.450
C4	0.000	-1.104	-0.450
C5	0.000	2.044	0.745
C6	0.000	-2.044	0.745
H7	-1.721	0.000	0.450
H8	-1.750	0.000	-1.326
H9	1.721	0.000	0.450
H10	1.750	0.000	-1.326
H11	0.000	1.687	-1.377
H12	0.000	-1.687	-1.377
H13	0.000	1.479	1.685
H14	0.000	-1.479	1.685
H15	0.886	2.691	0.749
H16	-0.886	2.691	0.749
H17	-0.886	-2.691	0.749
H18	0.886	-2.691	0.749

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1898	1.5548	1.5548	2.6089	2.6089	1.0962	1.0940	2.9563	2.9768	2.2146	2.2146	2.8190	2.8190	3.5502	2.9538	2.9538	3.5502
C2	2.1898		1.5548	1.5548	2.6089	2.6089	2.9563	2.9768	1.0962	1.0940	2.2146	2.2146	2.8190	2.8190	2.9538	3.5502	3.5502	2.9538
C3	1.5548	1.5548		2.2077	1.5206	3.3673	2.2338	2.2471	2.2338	2.2471	1.0955	2.9410	2.1678	3.3514	2.1777	2.1777	4.0773	4.0773
C4	1.5548	1.5548	2.2077		3.3673	1.5206	2.2338	2.2471	2.2338	2.2471	2.9410	1.0955	3.3514	2.1678	4.0773	4.0773	2.1777	2.1777
C5	2.6089	2.6089	1.5206	3.3673		4.0886	2.6886	3.3959	2.6886	3.3959	2.1522	4.2927	1.0967	3.6470	1.0967	1.0967	4.8175	4.8175
C6	2.6089	2.6089	3.3673	1.5206	4.0886		2.6886	3.3959	2.6886	3.3959	4.2927	2.1522	3.6470	1.0967	4.8175	4.8175	1.0967	1.0967
H7	1.0962	2.9563	2.2338	2.2338	2.6886	2.6886		1.7762	3.4423	3.8991	3.0242	3.0242	2.5841	2.5841	3.7587	2.8337	2.8337	3.7587
H8	1.0940	2.9768	2.2471	2.2471	3.3959	3.3959	1.7762		3.8991	3.5000	2.4313	2.4313	3.7842	3.7842	4.3009	3.5069	3.5069	4.3009
H9	2.9563	1.0962	2.2338	2.2338	2.6886	2.6886	3.4423	3.8991		1.7762	3.0242	3.0242	2.5841	2.5841	2.8337	3.7587	3.7587	2.8337
H10	2.9768	1.0940	2.2471	2.2471	3.3959	3.3959	3.8991	3.5000	1.7762		2.4313	2.4313	3.7842	3.7842	3.5069	4.3009	4.3009	3.5069
H11	2.2146	2.2146	1.0955	2.9410	2.1522	4.2927	3.0242	2.4313	3.0242	2.4313		3.3741	3.0694	4.4051	2.5131	2.5131	4.9473	4.9473
H12	2.2146	2.2146	2.9410	1.0955	4.2927	2.1522	3.0242	2.4313	3.0242	2.4313	3.3741		4.4051	3.0694	4.9473	4.9473	2.5131	2.5131
H13	2.8190	2.8190	2.1678	3.3514	1.0967	3.6470	2.5841	3.7842	2.5841	3.7842	3.0694	4.4051		2.9590	1.7686	1.7686	4.3650	4.3650
H14	2.8190	2.8190	3.3514	2.1678	3.6470	1.0967	2.5841	3.7842	2.5841	3.7842	4.4051	3.0694	2.9590		4.3650	4.3650	1.7686	1.7686
H15	3.5502	2.9538	2.1777	4.0773	1.0967	4.8175	3.7587	4.3009	2.8337	3.5069	2.5131	4.9473	1.7686	4.3650		1.7714	5.6662	5.3822
H16	2.9538	3.5502	2.1777	4.0773	1.0967	4.8175	2.8337	3.5069	3.7587	4.3009	2.5131	4.9473	1.7686	4.3650	1.7714		5.3822	5.6662
H17	2.9538	3.5502	4.0773	2.1777	4.8175	1.0967	2.8337	3.5069	3.7587	4.3009	4.9473	2.5131	4.3650	1.7686	5.6662	5.3822		1.7714
H18	3.5502	2.9538	4.0773	2.1777	4.8175	1.0967	3.7587	4.3009	2.8337	3.5069	4.9473	2.5131	4.3650	1.7686	5.3822	5.6662	1.7714

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	89.533	C1	C3	C5	116.055
C1	C3	H11	112.197	C1	C4	C2	89.533
C1	C4	C5	48.416	C1	C4	H12	112.197
C2	C3	C5	116.055	C2	C3	H11	112.197
C2	C4	C6	116.055	C2	C4	H12	112.197
C3	C1	C4	90.467	C3	C1	H7	113.713
C3	C1	H8	114.950	C3	C2	C4	90.467
C3	C2	H9	113.713	C3	C2	H10	114.950
C3	C5	H13	110.799	C3	C5	H15	111.588
C3	C5	H16	111.588	C4	C1	H7	113.713
C4	C1	H8	114.950	C4	C2	H9	113.713
C4	C2	H10	114.950	C4	C6	H14	110.799
C4	C6	H17	111.588	C4	C6	H18	111.588
C5	C3	H11	109.634	C6	C4	H12	109.634
H7	C1	H8	108.379	H9	C2	H10	108.379
H13	C5	H15	107.471	H13	C5	H16	107.471
H14	C6	H17	107.471	H14	C6	H18	107.471
H15	C5	H16	107.721	H17	C6	H18	107.721

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.318
2	C	-0.318
3	C	-0.114
4	C	-0.114
5	C	-0.499
6	C	-0.499
7	H	0.148
8	H	0.156
9	H	0.148
10	H	0.156
11	H	0.150
12	H	0.150
13	H	0.154
14	H	0.154
15	H	0.162
16	H	0.162
17	H	0.162
18	H	0.162

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	-0.142	0.142
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.663	0.000	0.000
y	0.000	-40.112	0.000
z	0.000	0.000	-38.825

Traceless
	x	y	z
x	-0.194	0.000	0.000
y	0.000	-0.867	0.000
z	0.000	0.000	1.062

Polar
3z²-r²	2.124
x²-y²	0.449
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	8.834	0.000	0.000
y	0.000	10.191	0.000
z	0.000	0.000	8.391

<r²> (average value of r²) Å²

<r²>	196.909
(<r²>)^1/2	14.032

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

using model chemistry: wB97X-D/6-31G*

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/6-31G*

States and conformations

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