CCCBDB calculation results Page

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

Energy calculated at wB97X-D/6-311G**

	hartrees
Energy at 0K	-235.837653
Energy at 298.15K	-235.851306
HF Energy	-235.837653
Nuclear repulsion energy	250.256428

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 wB97X-D/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3112	2977	4.67
2	A	3111	2976	16.79
3	A	3107	2972	43.47
4	A	3060	2927	26.24
5	A	3040	2907	11.40
6	A	3034	2902	17.92
7	A	1518	1451	3.95
8	A	1511	1445	6.94
9	A	1510	1444	0.23
10	A	1433	1371	6.09
11	A	1410	1349	0.49
12	A	1307	1251	0.06
13	A	1273	1218	2.39
14	A	1247	1193	0.25
15	A	1201	1149	0.11
16	A	1155	1105	0.11
17	A	1142	1093	2.32
18	A	970	928	1.53
19	A	931	891	1.17
20	A	911	872	0.76
21	A	779	745	0.01
22	A	496	475	0.01
23	A	292	279	0.00
24	A	231	221	0.01
25	A	151	144	0.00
26	B	3125	2989	94.54
27	B	3111	2976	54.21
28	B	3108	2973	24.52
29	B	3058	2925	66.36
30	B	3049	2916	20.32
31	B	3034	2902	39.34
32	B	1510	1445	13.39
33	B	1510	1444	9.09
34	B	1493	1428	3.00
35	B	1424	1362	9.88
36	B	1379	1319	2.25
37	B	1299	1242	2.09
38	B	1277	1221	0.24
39	B	1194	1142	0.81
40	B	1122	1073	0.45
41	B	1012	968	3.34
42	B	988	945	2.02
43	B	916	876	0.56
44	B	804	769	0.25
45	B	602	576	1.84
46	B	388	371	0.05
47	B	327	313	0.03
48	B	279	267	0.02

Unscaled Zero Point Vibrational Energy (zpe) 36968.3 cm^-1
Scaled (by 0.9565) Zero Point Vibrational Energy (zpe) 35360.2 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 wB97X-D/6-311G**

A	B	C
0.15059	0.11154	0.07199

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

Geometric Data calculated at wB97X-D/6-311G**

Point Group is C₂

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.130	0.764	-0.171
C2	0.130	-0.764	-0.171
C3	0.130	0.762	1.355
C4	-0.130	-0.762	1.355
C5	0.708	1.654	-1.068
C6	-0.708	-1.654	-1.068
H7	-1.196	0.942	-0.358
H8	1.196	-0.942	-0.358
H9	1.177	0.991	1.575
H10	-0.506	1.390	1.981
H11	-1.177	-0.991	1.575
H12	0.506	-1.390	1.981
H13	1.775	1.490	-0.886
H14	0.511	1.448	-2.124
H15	0.495	2.712	-0.887
H16	-1.775	-1.490	-0.886
H17	-0.511	-1.448	-2.124
H18	-0.495	-2.712	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		1.5496	1.5473	2.1574	1.5170	2.6430	1.0966	2.1686	2.1930	2.2718	2.6878	3.1101	2.1608	2.1674	2.1681	2.8800	2.9758	3.5676
C2	1.5496		2.1574	1.5473	2.6430	1.5170	2.1686	1.0966	2.6878	3.1101	2.1930	2.2718	2.8800	2.9758	3.5676	2.1608	2.1674	2.1681
C3	1.5473	2.1574		1.5462	2.6454	3.5227	2.1734	2.6401	1.0941	1.0918	2.1983	2.2729	2.8728	3.5665	2.9935	3.7040	4.1714	4.1816
C4	2.1574	1.5473	1.5462		3.5227	2.6454	2.6401	2.1734	2.1983	2.2729	1.0941	1.0918	3.7040	4.1714	4.1816	2.8728	3.5665	2.9935
C5	1.5170	2.6430	2.6454	3.5227		3.5988	2.1538	2.7351	2.7650	3.2919	4.1880	4.3131	1.0947	1.0945	1.0942	4.0105	3.4968	4.5326
C6	2.6430	1.5170	3.5227	2.6454	3.5988		2.7351	2.1538	4.1880	4.3131	2.7650	3.2919	4.0105	3.4968	4.5326	1.0947	1.0945	1.0942
H7	1.0966	2.1686	2.1734	2.6401	2.1538	2.7351		3.0446	3.0612	2.4787	2.7337	3.7153	3.0672	2.5085	2.5050	2.5545	3.0500	3.7578
H8	2.1686	1.0966	2.6401	2.1734	2.7351	2.1538	3.0446		2.7337	3.7153	3.0612	2.4787	2.5545	3.0500	3.7578	3.0672	2.5085	2.5050
H9	2.1930	2.6878	1.0941	2.1983	2.7650	4.1880	3.0612	2.7337		1.7769	3.0780	2.5075	2.5810	3.7869	3.0804	4.5747	4.7423	4.7513
H10	2.2718	3.1101	1.0918	2.2729	3.2919	4.3131	2.4787	3.7153	1.7769		2.5075	2.9595	3.6645	4.2295	3.3123	4.2567	4.9908	5.0053
H11	2.6878	2.1930	2.1983	1.0941	4.1880	2.7650	2.7337	3.0612	3.0780	2.5075		1.7769	4.5747	4.7423	4.7513	2.5810	3.7869	3.0804
H12	3.1101	2.2718	2.2729	1.0918	4.3131	3.2919	3.7153	2.4787	2.5075	2.9595	1.7769		4.2567	4.9908	5.0053	3.6645	4.2295	3.3123
H13	2.1608	2.8800	2.8728	3.7040	1.0947	4.0105	3.0672	2.5545	2.5810	3.6645	4.5747	4.2567		1.7705	1.7699	4.6348	3.9233	4.7759
H14	2.1674	2.9758	3.5665	4.1714	1.0945	3.4968	2.5085	3.0500	3.7869	4.2295	4.7423	4.9908	1.7705		1.7690	3.9233	3.0713	4.4554
H15	2.1681	3.5676	2.9935	4.1816	1.0942	4.5326	2.5050	3.7578	3.0804	3.3123	4.7513	5.0053	1.7699	1.7690		4.7759	4.4554	5.5138
H16	2.8800	2.1608	3.7040	2.8728	4.0105	1.0947	2.5545	3.0672	4.5747	4.2567	2.5810	3.6645	4.6348	3.9233	4.7759		1.7705	1.7699
H17	2.9758	2.1674	4.1714	3.5665	3.4968	1.0945	3.0500	2.5085	4.7423	4.9908	3.7869	4.2295	3.9233	3.0713	4.4554	1.7705		1.7690
H18	3.5676	2.1681	4.1816	2.9935	4.5326	1.0942	3.7578	2.5050	4.7513	5.0053	3.0804	3.3123	4.7759	4.4554	5.5138	1.7699	1.7690

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	88.311	C1	C2	C6	119.050
C1	C2	H8	108.871	C1	C3	C4	88.435
C1	C3	H9	111.088	C1	C3	H10	117.780
C1	C5	H13	110.618	C1	C5	H14	111.158
C1	C5	H15	111.228	C2	C1	C3	88.311
C2	C1	C5	119.050	C2	C1	H7	108.871
C2	C4	C3	88.435	C2	C4	H11	111.088
C2	C4	H12	117.780	C2	C6	H16	110.618
C2	C6	H17	111.158	C2	C6	H18	111.228
C3	C1	C5	119.374	C3	C1	H7	109.398
C3	C4	H11	111.595	C3	C4	H12	117.973
C4	C2	C6	119.374	C4	C2	H8	109.398
C4	C3	H9	111.595	C4	C3	H10	117.973
C5	C1	H7	109.949	C6	C2	H8	109.949
H9	C3	H10	108.761	H11	C4	H12	108.761
H13	C5	H14	107.941	H13	C5	H15	107.911
H14	C5	H15	107.845	H16	C6	H17	107.941
H16	C6	H18	107.911	H17	C6	H18	107.845

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.203
2	C	-0.203
3	C	-0.209
4	C	-0.209
5	C	-0.276
6	C	-0.276
7	H	0.118
8	H	0.118
9	H	0.117
10	H	0.118
11	H	0.117
12	H	0.118
13	H	0.105
14	H	0.114
15	H	0.117
16	H	0.105
17	H	0.114
18	H	0.117

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	-0.094	0.094
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.528	-0.511	0.000
y	-0.511	-40.491	0.000
z	0.000	0.000	-40.693

Traceless
	x	y	z
x	1.064	-0.511	0.000
y	-0.511	-0.381	0.000
z	0.000	0.000	-0.683

Polar
3z²-r²	-1.367
x²-y²	0.963
xy	-0.511
xz	0.000
yz	0.000

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

	x	y	z
x	9.074	0.488	0.000
y	0.488	10.459	0.000
z	0.000	0.000	10.241

<r²> (average value of r²) Å²

<r²>	183.996
(<r²>)^1/2	13.565

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

using model chemistry: wB97X-D/6-311G**

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: wB97X-D/6-311G**

States and conformations

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