CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	C2	¹A

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-234.440693
Energy at 298.15K	-234.454281
HF Energy	-234.440693
Nuclear repulsion energy	248.644842

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 M06-2X/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3203	3034	13.32
2	A	3145	2979	7.34
3	A	3131	2965	14.16
4	A	3124	2959	11.79
5	A	3093	2930	1.27
6	A	3063	2901	15.74
7	A	1571	1488	8.59
8	A	1567	1484	1.71
9	A	1553	1471	1.80
10	A	1463	1386	3.90
11	A	1409	1334	3.42
12	A	1325	1255	1.08
13	A	1296	1228	1.78
14	A	1258	1192	1.60
15	A	1213	1149	0.08
16	A	1162	1100	3.94
17	A	1138	1078	1.20
18	A	957	906	5.11
19	A	938	889	0.25
20	A	901	853	0.61
21	A	775	734	0.05
22	A	486	461	0.00
23	A	298	282	0.00
24	A	225	214	0.06
25	A	130	123	0.03
26	B	3213	3043	28.82
27	B	3148	2982	42.83
28	B	3132	2967	28.93
29	B	3123	2958	15.18
30	B	3104	2940	7.73
31	B	3062	2901	21.50
32	B	1570	1487	3.83
33	B	1566	1484	19.47
34	B	1536	1455	5.14
35	B	1460	1383	12.34
36	B	1383	1310	3.02
37	B	1322	1252	2.21
38	B	1304	1236	1.23
39	B	1216	1151	0.48
40	B	1123	1064	0.47
41	B	1046	991	5.38
42	B	1015	961	6.03
43	B	903	856	0.84
44	B	802	760	0.56
45	B	613	581	2.04
46	B	387	366	0.26
47	B	314	297	0.20
48	B	281	266	0.05

Unscaled Zero Point Vibrational Energy (zpe) 37523.2 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 35541.9 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 M06-2X/3-21G*

A	B	C
0.14914	0.10974	0.07148

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.125	0.775	-0.188
C2	0.125	-0.775	-0.188
C3	0.125	0.776	1.362
C4	-0.125	-0.776	1.362
C5	0.783	1.635	-1.060
C6	-0.783	-1.635	-1.060
H7	-1.184	0.968	-0.398
H8	1.184	-0.968	-0.398
H9	1.174	1.004	1.575
H10	-0.528	1.393	1.980
H11	-1.174	-1.004	1.575
H12	0.528	-1.393	1.980
H13	1.833	1.421	-0.830
H14	0.614	1.426	-2.123
H15	0.603	2.702	-0.888
H16	-1.833	-1.421	-0.830
H17	-0.614	-1.426	-2.123
H18	-0.603	-2.702	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5710	1.5705	2.1930	1.5245	2.6462	1.0962	2.1907	2.2026	2.2896	2.7159	3.1348	2.1591	2.1710	2.1748	2.8547	2.9713	3.5787
C2	1.5710		2.1930	1.5705	2.6462	1.5245	2.1907	1.0962	2.7159	3.1348	2.2026	2.2896	2.8547	2.9713	3.5787	2.1591	2.1710	2.1748
C3	1.5705	2.1930		1.5712	2.6531	3.5360	2.2020	2.6942	1.0943	1.0905	2.2137	2.2902	2.8521	3.5788	2.9999	3.6690	4.1880	4.2051
C4	2.1930	1.5705	1.5712		3.5360	2.6531	2.6942	2.2020	2.2137	2.2902	1.0943	1.0905	3.6690	4.1880	4.2051	2.8521	3.5788	2.9999
C5	1.5245	2.6462	2.6531	3.5360		3.6253	2.1798	2.7160	2.7384	3.3192	4.2118	4.2980	1.0960	1.0960	1.0955	4.0287	3.5284	4.5558
C6	2.6462	1.5245	3.5360	2.6531	3.6253		2.7160	2.1798	4.2118	4.2980	2.7384	3.3192	4.0287	3.5284	4.5558	1.0960	1.0960	1.0955
H7	1.0962	2.1907	2.2020	2.6942	2.1798	2.7160		3.0590	3.0750	2.5023	2.7897	3.7626	3.0807	2.5335	2.5372	2.5129	3.0057	3.7478
H8	2.1907	1.0962	2.6942	2.2020	2.7160	2.1798	3.0590		2.7897	3.7626	3.0750	2.5023	2.5129	3.0057	3.7478	3.0807	2.5335	2.5372
H9	2.2026	2.7159	1.0943	2.2137	2.7384	4.2118	3.0750	2.7897		1.7923	3.0896	2.5148	2.5281	3.7643	3.0457	4.5501	4.7728	4.7911
H10	2.2896	3.1348	1.0905	2.2902	3.3192	4.2980	2.5023	3.7626	1.7923		2.5148	2.9791	3.6694	4.2585	3.3485	4.1844	4.9783	4.9990
H11	2.7159	2.2026	2.2137	1.0943	4.2118	2.7384	2.7897	3.0750	3.0896	2.5148		1.7923	4.5501	4.7728	4.7911	2.5281	3.7643	3.0457
H12	3.1348	2.2896	2.2902	1.0905	4.2980	3.3192	3.7626	2.5023	2.5148	2.9791	1.7923		4.1844	4.9783	4.9990	3.6694	4.2585	3.3485
H13	2.1591	2.8547	2.8521	3.6690	1.0960	4.0287	3.0807	2.5129	2.5281	3.6694	4.5501	4.1844		1.7770	1.7766	4.6377	3.9703	4.7884
H14	2.1710	2.9713	3.5788	4.1880	1.0960	3.5284	2.5335	3.0057	3.7643	4.2585	4.7728	4.9783	1.7770		1.7757	3.9703	3.1053	4.4771
H15	2.1748	3.5787	2.9999	4.2051	1.0955	4.5558	2.5372	3.7478	3.0457	3.3485	4.7911	4.9990	1.7766	1.7757		4.7884	4.4771	5.5362
H16	2.8547	2.1591	3.6690	2.8521	4.0287	1.0960	2.5129	3.0807	4.5501	4.1844	2.5281	3.6694	4.6377	3.9703	4.7884		1.7770	1.7766
H17	2.9713	2.1710	4.1880	3.5788	3.5284	1.0960	3.0057	2.5335	4.7728	4.9783	3.7643	4.2585	3.9703	3.1053	4.4771	1.7770		1.7757
H18	3.5787	2.1748	4.2051	2.9999	4.5558	1.0955	3.7478	2.5372	4.7911	4.9990	3.0457	3.3485	4.7884	4.4771	5.5362	1.7766	1.7757

picture of (1R,2R)-1,2-dimethylcyclobutane state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C4	88.541	C1	C2	C6	117.480
C1	C2	H8	109.139	C1	C3	C4	88.535
C1	C3	H9	110.213	C1	C3	H10	117.590
C1	C5	H13	109.879	C1	C5	H14	110.823
C1	C5	H15	111.163	C2	C1	C3	88.541
C2	C1	C5	117.480	C2	C1	H7	109.139
C2	C4	C3	88.535	C2	C4	H11	110.213
C2	C4	H12	117.590	C2	C6	H16	109.879
C2	C6	H17	110.823	C2	C6	H18	111.163
C3	C1	C5	118.003	C3	C1	H7	110.056
C3	C4	H11	111.035	C3	C4	H12	117.584
C4	C2	C6	118.003	C4	C2	H8	110.056
C4	C3	H9	111.035	C4	C3	H10	117.584
C5	C1	H7	111.514	C6	C2	H8	111.514
H9	C3	H10	110.241	H11	C4	H12	110.241
H13	C5	H14	108.322	H13	C5	H15	108.322
H14	C5	H15	108.244	H16	C6	H17	108.322
H16	C6	H18	108.322	H17	C6	H18	108.244

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.230
2	C	-0.230
3	C	-0.380
4	C	-0.380
5	C	-0.557
6	C	-0.557
7	H	0.198
8	H	0.198
9	H	0.199
10	H	0.194
11	H	0.199
12	H	0.194
13	H	0.187
14	H	0.193
15	H	0.196
16	H	0.187
17	H	0.193
18	H	0.196

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	-0.106	0.106
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.511	-0.305	0.000
y	-0.305	-40.328	0.000
z	0.000	0.000	-40.526

Traceless
	x	y	z
x	0.916	-0.305	0.000
y	-0.305	-0.310	0.000
z	0.000	0.000	-0.607

Polar
3z²-r²	-1.213
x²-y²	0.817
xy	-0.305
xz	0.000
yz	0.000

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	7.883	0.406	0.000
y	0.406	9.024	0.000
z	0.000	0.000	8.849

<r²> (average value of r²) Å²

<r²>	185.351
(<r²>)^1/2	13.614

All results from a given calculation for C₆H₁₂ ((1R,2R)-1,2-dimethylcyclobutane)

using model chemistry: M06-2X/3-21G*

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 ((1R,2R)-1,2-dimethylcyclobutane)

using model chemistry: M06-2X/3-21G*

States and conformations

All results from a given calculation for C₆H₁₂ ((1R,2R)-1,2-dimethylcyclobutane)