CCCBDB calculation results Page

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

Energy calculated at HSEh1PBE/cc-pVTZ

	hartrees
Energy at 0K	-235.650208
Energy at 298.15K	-235.663573
HF Energy	-235.650208
Nuclear repulsion energy	250.943294

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/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3108	2987	9.23
2	A	3103	2983	28.55
3	A	3101	2980	23.35
4	A	3058	2939	24.14
5	A	3032	2914	25.48
6	A	3025	2907	0.00
7	A	1497	1439	3.93
8	A	1490	1432	3.01
9	A	1488	1430	2.85
10	A	1410	1355	6.14
11	A	1391	1337	0.96
12	A	1287	1237	0.19
13	A	1251	1202	1.62
14	A	1233	1185	0.48
15	A	1193	1146	0.08
16	A	1149	1105	0.02
17	A	1131	1087	2.35
18	A	968	930	1.02
19	A	910	875	0.73
20	A	902	867	1.60
21	A	768	738	0.03
22	A	477	458	0.01
23	A	252	242	0.00
24	A	211	202	0.01
25	A	128	123	0.00
26	B	3121	2999	76.28
27	B	3103	2982	50.43
28	B	3101	2981	21.87
29	B	3057	2938	61.30
30	B	3038	2920	24.90
31	B	3030	2912	32.50
32	B	1489	1431	16.73
33	B	1488	1430	4.03
34	B	1475	1417	2.46
35	B	1401	1347	8.89
36	B	1359	1306	3.15
37	B	1279	1229	2.29
38	B	1262	1213	0.18
39	B	1181	1135	0.79
40	B	1118	1075	0.64
41	B	986	947	3.30
42	B	964	927	2.30
43	B	907	872	0.38
44	B	786	756	0.32
45	B	587	565	1.73
46	B	372	357	0.05
47	B	305	293	0.02
48	B	228	219	0.01

Unscaled Zero Point Vibrational Energy (zpe) 36599.5 cm^-1
Scaled (by 0.9611) Zero Point Vibrational Energy (zpe) 35175.7 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 HSEh1PBE/cc-pVTZ

A	B	C
0.15146	0.11216	0.07226

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

Geometric Data calculated at HSEh1PBE/cc-pVTZ

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.136	0.761	-0.167
C2	0.136	-0.761	-0.167
C3	0.136	0.758	1.351
C4	-0.136	-0.758	1.351
C5	0.676	1.661	-1.067
C6	-0.676	-1.661	-1.067
H7	-1.206	0.922	-0.339
H8	1.206	-0.922	-0.339
H9	1.187	0.973	1.557
H10	-0.481	1.394	1.986
H11	-1.187	-0.973	1.557
H12	0.481	-1.394	1.986
H13	1.746	1.511	-0.902
H14	0.471	1.462	-2.123
H15	0.456	2.716	-0.883
H16	-1.746	-1.511	-0.902
H17	-0.471	-1.462	-2.123
H18	-0.456	-2.716	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5465	1.5417	2.1470	1.5098	2.6400	1.0957	2.1595	2.1830	2.2703	2.6618	3.1079	2.1549	2.1645	2.1641	2.8802	2.9801	3.5643
C2	1.5465		2.1470	1.5417	2.6400	1.5098	2.1595	1.0957	2.6618	3.1079	2.1830	2.2703	2.8802	2.9801	3.5643	2.1549	2.1645	2.1641
C3	1.5417	2.1470		1.5392	2.6374	3.5151	2.1641	2.6121	1.0927	1.0904	2.1882	2.2696	2.8697	3.5601	2.9878	3.7096	4.1666	4.1718
C4	2.1470	1.5417	1.5392		3.5151	2.6374	2.6121	2.1641	2.1882	2.2696	1.0927	1.0904	3.7096	4.1666	4.1718	2.8697	3.5601	2.9878
C5	1.5098	2.6400	2.6374	3.5151		3.5863	2.1485	2.7356	2.7607	3.2763	4.1590	4.3235	1.0934	1.0931	1.0929	3.9941	3.4903	4.5243
C6	2.6400	1.5098	3.5151	2.6374	3.5863		2.7356	2.1485	4.1590	4.3235	2.7607	3.2763	3.9941	3.4903	4.5243	1.0934	1.0931	1.0929
H7	1.0957	2.1595	2.1641	2.6121	2.1485	2.7356		3.0360	3.0534	2.4808	2.6814	3.6902	3.0621	2.5067	2.5049	2.5550	3.0668	3.7538
H8	2.1595	1.0957	2.6121	2.1641	2.7356	2.1485	3.0360		2.6814	3.6902	3.0534	2.4808	2.5550	3.0668	3.7538	3.0621	2.5067	2.5049
H9	2.1830	2.6618	1.0927	2.1882	2.7607	4.1590	3.0534	2.6814		1.7731	3.0701	2.5072	2.5781	3.7803	3.0858	4.5629	4.7139	4.7184
H10	2.2703	3.1079	1.0904	2.2696	3.2763	4.3235	2.4808	3.6902	1.7731		2.5072	2.9491	3.6489	4.2182	3.2952	4.2867	5.0038	5.0119
H11	2.6618	2.1830	2.1882	1.0927	4.1590	2.7607	2.6814	3.0534	3.0701	2.5072		1.7731	4.5629	4.7139	4.7184	2.5781	3.7803	3.0858
H12	3.1079	2.2703	2.2696	1.0904	4.3235	3.2763	3.6902	2.4808	2.5072	2.9491	1.7731		4.2867	5.0038	5.0119	3.6489	4.2182	3.2952
H13	2.1549	2.8802	2.8697	3.7096	1.0934	3.9941	3.0621	2.5550	2.5781	3.6489	4.5629	4.2867		1.7660	1.7650	4.6180	3.9044	4.7659
H14	2.1645	2.9801	3.5601	4.1666	1.0931	3.4903	2.5067	3.0668	3.7803	4.2182	4.7139	5.0038	1.7660		1.7630	3.9044	3.0722	4.4553
H15	2.1641	3.5643	2.9878	4.1718	1.0929	4.5243	2.5049	3.7538	3.0858	3.2952	4.7184	5.0119	1.7650	1.7630		4.7659	4.4553	5.5073
H16	2.8802	2.1549	3.7096	2.8697	3.9941	1.0934	2.5550	3.0621	4.5629	4.2867	2.5781	3.6489	4.6180	3.9044	4.7659		1.7660	1.7650
H17	2.9801	2.1645	4.1666	3.5601	3.4903	1.0931	3.0668	2.5067	4.7139	5.0038	3.7803	4.2182	3.9044	3.0722	4.4553	1.7660		1.7630
H18	3.5643	2.1641	4.1718	2.9878	4.5243	1.0929	3.7538	2.5049	4.7184	5.0119	3.0858	3.2952	4.7659	4.4553	5.5073	1.7650	1.7630

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	88.094	C1	C2	C6	119.490
C1	C2	H8	108.428	C1	C3	C4	88.354
C1	C3	H9	110.769	C1	C3	H10	118.185
C1	C5	H13	110.731	C1	C5	H14	111.519
C1	C5	H15	111.497	C2	C1	C3	88.094
C2	C1	C5	119.490	C2	C1	H7	108.428
C2	C4	C3	88.354	C2	C4	H11	110.769
C2	C4	H12	118.185	C2	C6	H16	110.731
C2	C6	H17	111.519	C2	C6	H18	111.497
C3	C1	C5	119.605	C3	C1	H7	109.107
C3	C4	H11	111.359	C3	C4	H12	118.327
C4	C2	C6	119.605	C4	C2	H8	109.107
C4	C3	H9	111.359	C4	C3	H10	118.327
C5	C1	H7	110.086	C6	C2	H8	110.086
H9	C3	H10	108.616	H11	C4	H12	108.616
H13	C5	H14	107.740	H13	C5	H15	107.665
H14	C5	H15	107.504	H16	C6	H17	107.740
H16	C6	H18	107.665	H17	C6	H18	107.504

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	-0.052
2	C	-0.052
3	C	-0.167
4	C	-0.167
5	C	-0.293
6	C	-0.293
7	H	0.073
8	H	0.073
9	H	0.077
10	H	0.085
11	H	0.077
12	H	0.085
13	H	0.087
14	H	0.094
15	H	0.096
16	H	0.087
17	H	0.094
18	H	0.096

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	-0.096	0.096
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.544	-0.542	0.000
y	-0.542	-40.587	0.000
z	0.000	0.000	-40.793

Traceless
	x	y	z
x	1.146	-0.542	0.000
y	-0.542	-0.419	0.000
z	0.000	0.000	-0.727

Polar
3z²-r²	-1.454
x²-y²	1.043
xy	-0.542
xz	0.000
yz	0.000

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

	x	y	z
x	9.436	0.567	0.000
y	0.567	11.052	0.000
z	0.000	0.000	10.799

<r²> (average value of r²) Å²

<r²>	183.330
(<r²>)^1/2	13.540

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

using model chemistry: HSEh1PBE/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 ((1R,2R)-1,2-dimethylcyclobutane)

using model chemistry: HSEh1PBE/cc-pVTZ

States and conformations

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