CCCBDB calculation results Page

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

Energy calculated at HF/Def2TZVPP

	hartrees
Energy at 0K	-234.257768
Energy at 298.15K	-234.271503
HF Energy	-234.257768
Nuclear repulsion energy	250.917536

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 HF/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3215	2914	19.58
2	A	3202	2903	60.74
3	A	3200	2901	21.07
4	A	3178	2880	20.91
5	A	3150	2855	34.92
6	A	3140	2846	4.20
7	A	1631	1478	1.71
8	A	1612	1461	4.71
9	A	1611	1460	0.57
10	A	1542	1397	3.76
11	A	1516	1374	1.91
12	A	1410	1278	0.08
13	A	1375	1246	1.19
14	A	1334	1209	0.00
15	A	1291	1170	0.12
16	A	1220	1106	0.76
17	A	1198	1086	1.15
18	A	1010	915	1.33
19	A	977	885	0.29
20	A	955	866	0.28
21	A	807	731	0.02
22	A	512	464	0.01
23	A	270	245	0.00
24	A	218	198	0.00
25	A	141	128	0.00
26	B	3231	2929	135.47
27	B	3205	2905	75.66
28	B	3198	2899	47.43
29	B	3172	2875	73.49
30	B	3154	2859	19.42
31	B	3145	2851	43.13
32	B	1612	1461	9.01
33	B	1610	1460	7.00
34	B	1603	1453	1.42
35	B	1532	1389	5.19
36	B	1483	1344	3.53
37	B	1397	1266	1.96
38	B	1377	1248	0.09
39	B	1273	1154	0.91
40	B	1175	1065	1.13
41	B	1066	966	1.62
42	B	1038	941	0.97
43	B	962	872	0.53
44	B	837	759	0.04
45	B	635	576	1.39
46	B	396	359	0.01
47	B	330	299	0.00
48	B	239	217	0.00

Unscaled Zero Point Vibrational Energy (zpe) 38692.1 cm^-1
Scaled (by 0.9064) Zero Point Vibrational Energy (zpe) 35070.5 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 HF/Def2TZVPP

A	B	C
0.15146	0.11157	0.07202

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

Geometric Data calculated at HF/Def2TZVPP

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.129	0.762	-0.170
C2	0.129	-0.762	-0.170
C3	0.129	0.760	1.351
C4	-0.129	-0.760	1.351
C5	0.704	1.658	-1.066
C6	-0.704	-1.658	-1.066
H7	-1.184	0.943	-0.355
H8	1.184	-0.943	-0.355
H9	1.164	0.990	1.578
H10	-0.504	1.381	1.971
H11	-1.164	-0.990	1.578
H12	0.504	-1.381	1.971
H13	1.763	1.504	-0.892
H14	0.505	1.460	-2.114
H15	0.487	2.706	-0.883
H16	-1.763	-1.504	-0.892
H17	-0.505	-1.460	-2.114
H18	-0.487	-2.706	-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		1.5462	1.5432	2.1522	1.5161	2.6442	1.0861	2.1600	2.1858	2.2602	2.6823	3.0949	2.1571	2.1605	2.1598	2.8859	2.9761	3.5585
C2	1.5462		2.1522	1.5432	2.6442	1.5161	2.1600	1.0861	2.6823	3.0949	2.1858	2.2602	2.8859	2.9761	3.5585	2.1571	2.1605	2.1598
C3	1.5432	2.1522		1.5416	2.6419	3.5191	2.1605	2.6312	1.0839	1.0820	2.1872	2.2599	2.8740	3.5553	2.9843	3.7069	4.1639	4.1692
C4	2.1522	1.5432	1.5416		3.5191	2.6419	2.6312	2.1605	2.1872	2.2599	1.0839	1.0820	3.7069	4.1639	4.1692	2.8740	3.5553	2.9843
C5	1.5161	2.6442	2.6419	3.5191		3.6030	2.1403	2.7392	2.7651	3.2801	4.1818	4.3009	1.0849	1.0852	1.0851	4.0145	3.5047	4.5274
C6	2.6442	1.5161	3.5191	2.6419	3.6030		2.7392	2.1403	4.1818	4.3009	2.7651	3.2801	4.0145	3.5047	4.5274	1.0849	1.0852	1.0851
H7	1.0861	2.1600	2.1605	2.6312	2.1403	2.7392		3.0272	3.0411	2.4623	2.7329	3.6958	3.0482	2.4934	2.4858	2.5713	3.0542	3.7520
H8	2.1600	1.0861	2.6312	2.1605	2.7392	2.1403	3.0272		2.7329	3.6958	3.0411	2.4623	2.5713	3.0542	3.7520	3.0482	2.4934	2.4858
H9	2.1858	2.6823	1.0839	2.1872	2.7651	4.1818	3.0411	2.7329		1.7581	3.0555	2.4916	2.5933	3.7792	3.0751	4.5703	4.7343	4.7366
H10	2.2602	3.0949	1.0820	2.2599	3.2801	4.3009	2.4623	3.6958	1.7581		2.4916	2.9398	3.6551	4.2089	3.2991	4.2551	4.9755	4.9844
H11	2.6823	2.1858	2.1872	1.0839	4.1818	2.7651	2.7329	3.0411	3.0555	2.4916		1.7581	4.5703	4.7343	4.7366	2.5933	3.7792	3.0751
H12	3.0949	2.2602	2.2599	1.0820	4.3009	3.2801	3.6958	2.4623	2.4916	2.9398	1.7581		4.2551	4.9755	4.9844	3.6551	4.2089	3.2991
H13	2.1571	2.8859	2.8740	3.7069	1.0849	4.0145	3.0482	2.5713	2.5933	3.6551	4.5703	4.2551		1.7540	1.7533	4.6352	3.9271	4.7734
H14	2.1605	2.9761	3.5553	4.1639	1.0852	3.5047	2.4934	3.0542	3.7792	4.2089	4.7343	4.9755	1.7540		1.7519	3.9271	3.0894	4.4555
H15	2.1598	3.5585	2.9843	4.1692	1.0851	4.5274	2.4858	3.7520	3.0751	3.2991	4.7366	4.9844	1.7533	1.7519		4.7734	4.4555	5.4985
H16	2.8859	2.1571	3.7069	2.8740	4.0145	1.0849	2.5713	3.0482	4.5703	4.2551	2.5933	3.6551	4.6352	3.9271	4.7734		1.7540	1.7533
H17	2.9761	2.1605	4.1639	3.5553	3.5047	1.0852	3.0542	2.4934	4.7343	4.9755	3.7792	4.2089	3.9271	3.0894	4.4555	1.7540		1.7519
H18	3.5585	2.1598	4.1692	2.9843	4.5274	1.0851	3.7520	2.4858	4.7366	4.9844	3.0751	3.2991	4.7734	4.4555	5.4985	1.7533	1.7519

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	88.317	C1	C2	C6	119.416
C1	C2	H8	109.034	C1	C3	C4	88.481
C1	C3	H9	111.416	C1	C3	H10	117.777
C1	C5	H13	110.976	C1	C5	H14	111.227
C1	C5	H15	111.181	C2	C1	C3	88.317
C2	C1	C5	119.416	C2	C1	H7	109.034
C2	C4	C3	88.481	C2	C4	H11	111.416
C2	C4	H12	117.777	C2	C6	H16	110.976
C2	C6	H17	111.227	C2	C6	H18	111.181
C3	C1	C5	119.436	C3	C1	H7	109.278
C3	C4	H11	111.643	C3	C4	H12	117.877
C4	C2	C6	119.436	C4	C2	H8	109.278
C4	C3	H9	111.643	C4	C3	H10	117.877
C5	C1	H7	109.560	C6	C2	H8	109.560
H9	C3	H10	108.526	H11	C4	H12	108.526
H13	C5	H14	107.848	H13	C5	H15	107.799
H14	C5	H15	107.647	H16	C6	H17	107.848
H16	C6	H18	107.799	H17	C6	H18	107.647

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.071
2	C	0.071
3	C	-0.114
4	C	-0.114
5	C	-0.224
6	C	-0.224
7	H	0.026
8	H	0.026
9	H	0.040
10	H	0.043
11	H	0.040
12	H	0.043
13	H	0.040
14	H	0.056
15	H	0.061
16	H	0.040
17	H	0.056
18	H	0.061

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	-0.061	0.061
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.792	-0.615	0.000
y	-0.615	-40.978	0.000
z	0.000	0.000	-41.137

Traceless
	x	y	z
x	1.265	-0.615	0.000
y	-0.615	-0.513	0.000
z	0.000	0.000	-0.751

Polar
3z²-r²	-1.503
x²-y²	1.186
xy	-0.615
xz	0.000
yz	0.000

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

	x	y	z
x	9.004	0.494	0.000
y	0.494	10.505	0.000
z	0.000	0.000	10.292

<r²> (average value of r²) Å²

<r²>	183.901
(<r²>)^1/2	13.561

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

using model chemistry: HF/Def2TZVPP

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: HF/Def2TZVPP

States and conformations

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