CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/3-21G

	hartrees
Energy at 0K	-234.295826
Energy at 298.15K	-234.309269
HF Energy	-234.295826
Nuclear repulsion energy	248.993482

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 HSEh1PBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3158	3042	10.16
2	A	3129	3015	15.11
3	A	3126	3011	19.64
4	A	3099	2985	17.65
5	A	3078	2965	1.52
6	A	3054	2941	16.85
7	A	1561	1504	10.00
8	A	1559	1501	0.62
9	A	1541	1485	2.39
10	A	1457	1403	4.13
11	A	1402	1351	3.59
12	A	1310	1262	1.46
13	A	1279	1232	1.36
14	A	1243	1197	2.01
15	A	1208	1163	0.04
16	A	1154	1111	5.52
17	A	1137	1095	1.74
18	A	949	914	3.61
19	A	934	900	2.46
20	A	898	865	0.76
21	A	768	740	0.10
22	A	478	460	0.00
23	A	273	263	0.00
24	A	214	206	0.10
25	A	115	110	0.03
26	B	3173	3057	43.92
27	B	3132	3017	47.38
28	B	3125	3010	21.10
29	B	3098	2984	36.57
30	B	3088	2975	7.77
31	B	3053	2941	29.33
32	B	1559	1502	4.20
33	B	1558	1501	19.56
34	B	1525	1469	5.45
35	B	1453	1399	13.92
36	B	1375	1325	2.96
37	B	1311	1263	1.81
38	B	1284	1237	2.42
39	B	1209	1165	0.77
40	B	1120	1079	0.49
41	B	1031	993	7.78
42	B	1006	970	5.95
43	B	898	865	0.82
44	B	790	761	0.75
45	B	612	589	2.49
46	B	383	369	0.35
47	B	306	295	0.25
48	B	246	237	0.06

Unscaled Zero Point Vibrational Energy (zpe) 37228.0 cm^-1
Scaled (by 0.9633) Zero Point Vibrational Energy (zpe) 35861.8 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 HSEh1PBE/3-21G

A	B	C
0.15009	0.10976	0.07170

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

Geometric Data calculated at HSEh1PBE/3-21G

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.122	0.775	-0.190
C2	0.122	-0.775	-0.190
C3	0.122	0.773	1.357
C4	-0.122	-0.773	1.357
C5	0.784	1.635	-1.055
C6	-0.784	-1.635	-1.055
H7	-1.181	0.970	-0.401
H8	1.181	-0.970	-0.401
H9	1.169	1.008	1.577
H10	-0.539	1.388	1.972
H11	-1.169	-1.008	1.577
H12	0.539	-1.388	1.972
H13	1.836	1.422	-0.825
H14	0.618	1.433	-2.120
H15	0.604	2.703	-0.878
H16	-1.836	-1.422	-0.825
H17	-0.618	-1.433	-2.120
H18	-0.604	-2.703	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5693	1.5665	2.1889	1.5189	2.6445	1.0976	2.1883	2.2009	2.2857	2.7200	3.1290	2.1572	2.1695	2.1714	2.8582	2.9746	3.5777
C2	1.5693		2.1889	1.5665	2.6445	1.5189	2.1883	1.0976	2.7200	3.1290	2.2009	2.2857	2.8582	2.9746	3.5777	2.1572	2.1695	2.1714
C3	1.5665	2.1889		1.5651	2.6455	3.5264	2.1977	2.6933	1.0953	1.0920	2.2103	2.2852	2.8496	3.5745	2.9922	3.6624	4.1844	4.1957
C4	2.1889	1.5665	1.5651		3.5264	2.6455	2.6933	2.1977	2.2103	2.2852	1.0953	1.0920	3.6624	4.1844	4.1957	2.8496	3.5745	2.9922
C5	1.5189	2.6445	2.6455	3.5264		3.6261	2.1750	2.7147	2.7328	3.3123	4.2099	4.2846	1.0971	1.0974	1.0972	4.0327	3.5375	4.5574
C6	2.6445	1.5189	3.5264	2.6455	3.6261		2.7147	2.1750	4.2099	4.2846	2.7328	3.3123	4.0327	3.5375	4.5574	1.0971	1.0974	1.0972
H7	1.0976	2.1883	2.1977	2.6933	2.1750	2.7147		3.0570	3.0724	2.4941	2.7977	3.7620	3.0798	2.5312	2.5327	2.5164	3.0079	3.7482
H8	2.1883	1.0976	2.6933	2.1977	2.7147	2.1750	3.0570		2.7977	3.7620	3.0724	2.4941	2.5164	3.0079	3.7482	3.0798	2.5312	2.5327
H9	2.2009	2.7200	1.0953	2.2103	2.7328	4.2099	3.0724	2.7977		1.7935	3.0866	2.5085	2.5271	3.7626	3.0367	4.5500	4.7775	4.7894
H10	2.2857	3.1290	1.0920	2.2852	3.3123	4.2846	2.4941	3.7620	1.7935		2.5085	2.9779	3.6689	4.2531	3.3403	4.1716	4.9712	4.9861
H11	2.7200	2.2009	2.2103	1.0953	4.2099	2.7328	2.7977	3.0724	3.0866	2.5085		1.7935	4.5500	4.7775	4.7894	2.5271	3.7626	3.0367
H12	3.1290	2.2857	2.2852	1.0920	4.2846	3.3123	3.7620	2.4941	2.5085	2.9779	1.7935		4.1716	4.9712	4.9861	3.6689	4.2531	3.3403
H13	2.1572	2.8582	2.8496	3.6624	1.0971	4.0327	3.0798	2.5164	2.5271	3.6689	4.5500	4.1716		1.7780	1.7773	4.6446	3.9818	4.7927
H14	2.1695	2.9746	3.5745	4.1844	1.0974	3.5375	2.5312	3.0079	3.7626	4.2531	4.7775	4.9712	1.7780		1.7762	3.9818	3.1214	4.4877
H15	2.1714	3.5777	2.9922	4.1957	1.0972	4.5574	2.5327	3.7482	3.0367	3.3403	4.7894	4.9861	1.7773	1.7762		4.7927	4.4877	5.5383
H16	2.8582	2.1572	3.6624	2.8496	4.0327	1.0971	2.5164	3.0798	4.5500	4.1716	2.5271	3.6689	4.6446	3.9818	4.7927		1.7780	1.7773
H17	2.9746	2.1695	4.1844	3.5745	3.5375	1.0974	3.0079	2.5312	4.7775	4.9712	3.7626	4.2531	3.9818	3.1214	4.4877	1.7780		1.7762
H18	3.5777	2.1714	4.1957	2.9922	4.5574	1.0972	3.7482	2.5327	4.7894	4.9861	3.0367	3.3403	4.7927	4.4877	5.5383	1.7773	1.7762

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	88.540	C1	C2	C6	117.804
C1	C2	H8	108.991	C1	C3	C4	88.687
C1	C3	H9	110.292	C1	C3	H10	117.464
C1	C5	H13	110.055	C1	C5	H14	111.014
C1	C5	H15	111.181	C2	C1	C3	88.540
C2	C1	C5	117.804	C2	C1	H7	108.991
C2	C4	C3	88.687	C2	C4	H11	110.292
C2	C4	H12	117.464	C2	C6	H16	110.055
C2	C6	H17	111.014	C2	C6	H18	111.181
C3	C1	C5	118.045	C3	C1	H7	109.909
C3	C4	H11	111.127	C3	C4	H12	117.526
C4	C2	C6	118.045	C4	C2	H8	109.909
C4	C3	H9	111.127	C4	C3	H10	117.526
C5	C1	H7	111.440	C6	C2	H8	111.440
H9	C3	H10	110.156	H11	C4	H12	110.156
H13	C5	H14	108.232	H13	C5	H15	108.187
H14	C5	H15	108.068	H16	C6	H17	108.232
H16	C6	H18	108.187	H17	C6	H18	108.068

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.237
2	C	-0.237
3	C	-0.412
4	C	-0.412
5	C	-0.616
6	C	-0.616
7	H	0.215
8	H	0.215
9	H	0.216
10	H	0.206
11	H	0.216
12	H	0.206
13	H	0.205
14	H	0.210
15	H	0.212
16	H	0.205
17	H	0.210
18	H	0.212

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	-0.114	0.114
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.122	-0.298	0.000
y	-0.298	-40.014	0.000
z	0.000	0.000	-40.213

Traceless
	x	y	z
x	0.992	-0.298	0.000
y	-0.298	-0.346	0.000
z	0.000	0.000	-0.645

Polar
3z²-r²	-1.290
x²-y²	0.892
xy	-0.298
xz	0.000
yz	0.000

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

	x	y	z
x	7.947	0.413	0.000
y	0.413	9.082	0.000
z	0.000	0.000	8.885

<r²> (average value of r²) Å²

<r²>	184.755
(<r²>)^1/2	13.592

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

using model chemistry: HSEh1PBE/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: HSEh1PBE/3-21G

States and conformations

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