CCCBDB calculation results Page

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

Energy calculated at B97D3/6-311+G(3df,2p)

	hartrees
Energy at 0K	-235.768614
Energy at 298.15K	-235.781813
HF Energy	-235.768614
Nuclear repulsion energy	247.632569

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 B97D3/6-311+G(3df,2p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A₁	3037	2998	129.96
2	A₁	3021	2982	7.85
3	A₁	2978	2939	37.48
4	A₁	2967	2928	1.63
5	A₁	2956	2918	14.22
6	A₁	1474	1455	11.32
7	A₁	1464	1445	3.86
8	A₁	1379	1361	5.55
9	A₁	1352	1335	1.37
10	A₁	1170	1155	0.03
11	A₁	1114	1100	0.02
12	A₁	934	921	0.43
13	A₁	874	863	0.18
14	A₁	553	546	1.37
15	A₁	422	417	0.01
16	A₁	89	88	0.00
17	A₂	3023	2984	0.00
18	A₂	1466	1447	0.00
19	A₂	1232	1216	0.00
20	A₂	1200	1184	0.00
21	A₂	1092	1078	0.00
22	A₂	967	955	0.00
23	A₂	871	860	0.00
24	A₂	346	342	0.00
25	A₂	220	217	0.00
26	B₁	3028	2988	29.19
27	B₁	3023	2984	88.62
28	B₁	2968	2929	68.99
29	B₁	1468	1448	5.38
30	B₁	1444	1426	1.89
31	B₁	1268	1252	0.03
32	B₁	1132	1117	1.83
33	B₁	876	865	0.10
34	B₁	789	778	1.88
35	B₁	280	276	0.05
36	B₁	208	206	0.04
37	B₂	3024	2985	40.31
38	B₂	2969	2930	1.39
39	B₂	2956	2918	65.56
40	B₂	1466	1447	3.79
41	B₂	1378	1360	0.53
42	B₂	1328	1311	16.22
43	B₂	1234	1218	1.76
44	B₂	1222	1206	0.34
45	B₂	1047	1033	1.61
46	B₂	938	926	2.27
47	B₂	749	739	0.07
48	B₂	382	377	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35688.7 cm^-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 35224.7 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 B97D3/6-311+G(3df,2p)

A	B	C
0.26139	0.07354	0.06728

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

Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C_2v

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-1.080	0.000	-0.154
C2	1.080	0.000	-0.154
C3	0.000	1.088	-0.409
C4	0.000	-1.088	-0.409
C5	0.000	2.341	0.451
C6	0.000	-2.341	0.451
H7	-1.392	0.000	0.898
H8	-1.974	0.000	-0.785
H9	1.392	0.000	0.898
H10	1.974	0.000	-0.785
H11	0.000	1.363	-1.472
H12	0.000	-1.363	-1.472
H13	0.000	2.078	1.516
H14	0.000	-2.078	1.516
H15	0.886	2.958	0.258
H16	-0.886	2.958	0.258
H17	-0.886	-2.958	0.258
H18	0.886	-2.958	0.258

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1596	1.5542	1.5542	2.6478	2.6478	1.0974	1.0946	2.6864	3.1185	2.1820	2.1820	2.8761	2.8761	3.5752	2.9926	2.9926	3.5752
C2	2.1596		1.5542	1.5542	2.6478	2.6478	2.6864	3.1185	1.0974	1.0946	2.1820	2.1820	2.8761	2.8761	2.9926	3.5752	3.5752	2.9926
C3	1.5542	1.5542		2.1765	1.5195	3.5353	2.1982	2.2853	2.1982	2.2853	1.0973	2.6716	2.1648	3.7058	2.1739	2.1739	4.1954	4.1954
C4	1.5542	1.5542	2.1765		3.5353	1.5195	2.1982	2.2853	2.1982	2.2853	2.6716	1.0973	3.7058	2.1648	4.1954	4.1954	2.1739	2.1739
C5	2.6478	2.6478	1.5195	3.5353		4.6815	2.7599	3.3020	2.7599	3.3020	2.1571	4.1732	1.0967	4.5454	1.0967	1.0967	5.3755	5.3755
C6	2.6478	2.6478	3.5353	1.5195	4.6815		2.7599	3.3020	2.7599	3.3020	4.1732	2.1571	4.5454	1.0967	5.3755	5.3755	1.0967	1.0967
H7	1.0974	2.6864	2.1982	2.1982	2.7599	2.7599		1.7808	2.7841	3.7635	3.0681	3.0681	2.5764	2.5764	3.7877	3.0682	3.0682	3.7877
H8	1.0946	3.1185	2.2853	2.2853	3.3020	3.3020	1.7808		3.7635	3.9484	2.4955	2.4955	3.6754	3.6754	4.2446	3.3197	3.3197	4.2446
H9	2.6864	1.0974	2.1982	2.1982	2.7599	2.7599	2.7841	3.7635		1.7808	3.0681	3.0681	2.5764	2.5764	3.0682	3.7877	3.7877	3.0682
H10	3.1185	1.0946	2.2853	2.2853	3.3020	3.3020	3.7635	3.9484	1.7808		2.4955	2.4955	3.6754	3.6754	3.3197	4.2446	4.2446	3.3197
H11	2.1820	2.1820	1.0973	2.6716	2.1571	4.1732	3.0681	2.4955	3.0681	2.4955		2.7261	3.0720	4.5571	2.5143	2.5143	4.7379	4.7379
H12	2.1820	2.1820	2.6716	1.0973	4.1732	2.1571	3.0681	2.4955	3.0681	2.4955	2.7261		4.5571	3.0720	4.7379	4.7379	2.5143	2.5143
H13	2.8761	2.8761	2.1648	3.7058	1.0967	4.5454	2.5764	3.6754	2.5764	3.6754	3.0720	4.5571		4.1563	1.7719	1.7719	5.2656	5.2656
H14	2.8761	2.8761	3.7058	2.1648	4.5454	1.0967	2.5764	3.6754	2.5764	3.6754	4.5571	3.0720	4.1563		5.2656	5.2656	1.7719	1.7719
H15	3.5752	2.9926	2.1739	4.1954	1.0967	5.3755	3.7877	4.2446	3.0682	3.3197	2.5143	4.7379	1.7719	5.2656		1.7719	6.1752	5.9155
H16	2.9926	3.5752	2.1739	4.1954	1.0967	5.3755	3.0682	3.3197	3.7877	4.2446	2.5143	4.7379	1.7719	5.2656	1.7719		5.9155	6.1752
H17	2.9926	3.5752	4.1954	2.1739	5.3755	1.0967	3.0682	3.3197	3.7877	4.2446	4.7379	2.5143	5.2656	1.7719	6.1752	5.9155		1.7719
H18	3.5752	2.9926	4.1954	2.1739	5.3755	1.0967	3.7877	4.2446	3.0682	3.3197	4.7379	2.5143	5.2656	1.7719	5.9155	6.1752	1.7719

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	89.443	C1	C3	C5	116.212
C1	C3	H11	112.119	C1	C4	C2	89.443
C1	C4	C5	48.308	C1	C4	H12	112.119
C2	C3	C5	116.212	C2	C3	H11	112.119
C2	C4	C6	116.212	C2	C4	H12	112.119
C3	C1	C4	90.557	C3	C1	H7	113.746
C3	C1	H8	114.866	C3	C2	C4	90.557
C3	C2	H9	113.746	C3	C2	H10	114.866
C3	C5	H13	110.826	C3	C5	H15	111.620
C3	C5	H16	111.620	C4	C1	H7	113.746
C4	C1	H8	114.866	C4	C2	H9	113.746
C4	C2	H10	114.866	C4	C6	H14	110.826
C4	C6	H17	111.620	C4	C6	H18	111.620
C5	C3	H11	109.563	C6	C4	H12	109.563
H7	C1	H8	108.394	H9	C2	H10	108.394
H13	C5	H15	107.465	H13	C5	H16	107.465
H14	C6	H17	107.465	H14	C6	H18	107.465
H15	C5	H16	107.636	H17	C6	H18	107.636

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	-0.555
2	C	-0.555
3	C	0.326
4	C	0.326
5	C	-0.421
6	C	-0.421
7	H	0.116
8	H	0.112
9	H	0.116
10	H	0.112
11	H	0.084
12	H	0.084
13	H	0.122
14	H	0.122
15	H	0.108
16	H	0.108
17	H	0.108
18	H	0.108

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	-0.189	0.189
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.875	0.000	0.000
y	0.000	-41.310	0.000
z	0.000	0.000	-39.895

Traceless
	x	y	z
x	-0.272	0.000	0.000
y	0.000	-0.925	0.000
z	0.000	0.000	1.197

Polar
3z²-r²	2.394
x²-y²	0.435
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	10.774	0.000	0.000
y	0.000	12.912	0.000
z	0.000	0.000	9.978

<r²> (average value of r²) Å²

<r²>	198.303
(<r²>)^1/2	14.082

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

using model chemistry: B97D3/6-311+G(3df,2p)

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: B97D3/6-311+G(3df,2p)

States and conformations

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