CCCBDB calculation results Page

using model chemistry: M06-2X/6-31+G**

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	2	yes	CS	¹A^'

State

Conformation

minimum conformation

conformer description

state description

yes

¹A^'

Conformer 1 (C2H)

Jump to S1C2

Vibrational Frequencies calculated at M06-2X/6-31+G**

Rotational Constants (cm^-1) from geometry optimized at M06-2X/6-31+G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at M06-2X/6-31+G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at M06-2X/6-31+G**

	hartrees
Energy at 0K	-235.733121
Energy at 298.15K	-235.746574
HF Energy	-235.733121
Nuclear repulsion energy	250.148345

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3130	2980	105.09
2	A'	3125	2975	10.73
3	A'	3121	2972	35.06
4	A'	3087	2939	23.31
5	A'	3074	2927	15.66
6	A'	3066	2919	3.15
7	A'	3050	2904	5.01
8	A'	3050	2904	50.92
9	A'	1511	1439	10.09
10	A'	1503	1431	3.93
11	A'	1498	1427	2.86
12	A'	1420	1352	14.02
13	A'	1418	1350	1.00
14	A'	1382	1316	0.88
15	A'	1366	1301	8.68
16	A'	1285	1224	3.60
17	A'	1256	1196	0.71
18	A'	1205	1148	0.05
19	A'	1149	1094	0.28
20	A'	1059	1008	0.19
21	A'	966	920	0.83
22	A'	953	907	0.98
23	A'	874	832	0.79
24	A'	820	781	0.98
25	A'	648	617	1.95
26	A'	434	413	0.03
27	A'	333	317	0.12
28	A'	114	109	0.02
29	A"	3135	2985	30.94
30	A"	3134	2984	26.15
31	A"	3122	2973	12.60
32	A"	3064	2917	72.46
33	A"	1504	1432	5.54
34	A"	1502	1431	0.05
35	A"	1474	1403	5.36
36	A"	1295	1233	0.20
37	A"	1271	1211	0.01
38	A"	1239	1180	0.02
39	A"	1147	1093	0.23
40	A"	1134	1080	0.04
41	A"	993	945	2.80
42	A"	926	882	0.02
43	A"	916	872	0.22
44	A"	809	770	0.29
45	A"	379	361	0.01
46	A"	266	253	0.06
47	A"	260	247	0.00
48	A"	235	224	0.03

Unscaled Zero Point Vibrational Energy (zpe) 36849.2 cm^-1
Scaled (by 0.9522) Zero Point Vibrational Energy (zpe) 35087.8 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 M06-2X/6-31+G**

A	B	C
0.25724	0.07790	0.07134

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

Geometric Data calculated at M06-2X/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.268	0.094	1.078
C2	0.268	0.094	-1.078
C3	-0.667	0.693	0.000
C4	0.867	-0.845	0.000
C5	-0.899	2.193	0.000
C6	0.268	-2.244	0.000
H7	0.994	0.832	1.435
H8	-0.203	-0.385	1.944
H9	0.994	0.832	-1.435
H10	-0.203	-0.385	-1.944
H11	-1.630	0.169	0.000
H12	1.960	-0.910	0.000
H13	0.056	2.730	0.000
H14	-0.828	-2.200	0.000
H15	-1.462	2.506	-0.886
H16	-1.462	2.506	0.886
H17	0.581	-2.804	-0.887
H18	0.581	-2.804	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		2.1569	1.5479	1.5501	2.6333	2.5740	1.0958	1.0953	2.7190	3.0962	2.1841	2.2439	2.8560	2.7613	3.5597	2.9746	3.5155	2.9209
C2	2.1569		1.5479	1.5501	2.6333	2.5740	2.7190	3.0962	1.0958	1.0953	2.1841	2.2439	2.8560	2.7613	2.9746	3.5597	2.9209	3.5155
C3	1.5479	1.5479		2.1721	1.5185	3.0815	2.2000	2.2708	2.2000	2.2708	1.0961	3.0776	2.1616	2.8974	2.1692	2.1692	3.8174	3.8174
C4	1.5501	1.5501	2.1721		3.5143	1.5221	2.2109	2.2664	2.2109	2.2664	2.6953	1.0947	3.6651	2.1707	4.1759	4.1759	2.1701	2.1701
C5	2.6333	2.6333	1.5185	3.5143		4.5878	2.7384	3.3034	2.7384	3.3034	2.1521	4.2200	1.0960	4.3941	1.0954	1.0954	5.2870	5.2870
C6	2.5740	2.5740	3.0815	1.5221	4.5878		3.4711	2.7305	3.4711	2.7305	3.0695	2.1546	4.9777	1.0964	5.1318	5.1318	1.0951	1.0951
H7	1.0958	2.7190	2.2000	2.2109	2.7384	3.4711		1.7813	2.8708	3.7862	3.0638	2.4555	2.5574	3.8178	3.7715	3.0225	4.3346	3.7006
H8	1.0953	3.0962	2.2708	2.2664	3.3034	2.7305	1.7813		3.7862	3.8883	2.4746	2.9553	3.6807	2.7323	4.2373	3.3260	3.8056	2.7538
H9	2.7190	1.0958	2.2000	2.2109	2.7384	3.4711	2.8708	3.7862		1.7813	3.0638	2.4555	2.5574	3.8178	3.0225	3.7715	3.7006	4.3346
H10	3.0962	1.0953	2.2708	2.2664	3.3034	2.7305	3.7862	3.8883	1.7813		2.4746	2.9553	3.6807	2.7323	3.3260	4.2373	2.7538	3.8056
H11	2.1841	2.1841	1.0961	2.6953	2.1521	3.0695	3.0638	2.4746	3.0638	2.4746		3.7489	3.0661	2.5014	2.5051	2.5051	3.8097	3.8097
H12	2.2439	2.2439	3.0776	1.0947	4.2200	2.1546	2.4555	2.9553	2.4555	2.9553	3.7489		4.1076	3.0720	4.9159	4.9159	2.5055	2.5055
H13	2.8560	2.8560	2.1616	3.6651	1.0960	4.9777	2.5574	3.6807	2.5574	3.6807	3.0661	4.1076		5.0086	1.7722	1.7722	5.6289	5.6289
H14	2.7613	2.7613	2.8974	2.1707	4.3941	1.0964	3.8178	2.7323	3.8178	2.7323	2.5014	3.0720	5.0086		4.8308	4.8308	1.7708	1.7708
H15	3.5597	2.9746	2.1692	4.1759	1.0954	5.1318	3.7715	4.2373	3.0225	3.3260	2.5051	4.9159	1.7722	4.8308		1.7726	5.6895	5.9595
H16	2.9746	3.5597	2.1692	4.1759	1.0954	5.1318	3.0225	3.3260	3.7715	4.2373	2.5051	4.9159	1.7722	4.8308	1.7726		5.9595	5.6895
H17	3.5155	2.9209	3.8174	2.1701	5.2870	1.0951	4.3346	3.8056	3.7006	2.7538	3.8097	2.5055	5.6289	1.7708	5.6895	5.9595		1.7743
H18	2.9209	3.5155	3.8174	2.1701	5.2870	1.0951	3.7006	2.7538	4.3346	3.8056	3.8097	2.5055	5.6289	1.7708	5.9595	5.6895	1.7743

picture of (1r,3r)-1,3-dimethylcyclobutane state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C3	C2	88.331	C1	C3	C5	118.352
C1	C3	H11	110.219	C1	C4	C2	88.169
C1	C4	C6	113.817	C1	C4	H12	114.989
C2	C3	C5	118.352	C2	C3	H11	110.219
C2	C4	C6	113.817	C2	C4	H12	114.989
C3	C1	C4	89.037	C3	C1	H7	111.496
C3	C1	H8	117.410	C3	C2	C4	89.037
C3	C2	H9	111.496	C3	C2	H10	117.410
C3	C5	H13	110.502	C3	C5	H15	111.142
C3	C5	H16	111.142	C4	C1	H7	112.214
C4	C1	H8	116.848	C4	C2	H9	112.214
C4	C2	H10	116.848	C4	C6	H14	110.939
C4	C6	H17	110.971	C4	C6	H18	110.971
C5	C3	H11	109.743	C6	C4	H12	109.771
H7	C1	H8	108.772	H9	C2	H10	108.772
H13	C5	H15	107.949	H13	C5	H16	107.949
H14	C6	H17	107.805	H14	C6	H18	107.805
H15	C5	H16	108.028	H17	C6	H18	108.215

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.350
2	C	-0.350
3	C	0.027
4	C	-0.002
5	C	-0.634
6	C	-0.539
7	H	0.152
8	H	0.153
9	H	0.152
10	H	0.153
11	H	0.150
12	H	0.146
13	H	0.150
14	H	0.154
15	H	0.158
16	H	0.158
17	H	0.160
18	H	0.160

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	-0.017	-0.015	0.000	0.022
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.106	0.268	0.000
y	0.268	-41.101	0.000
z	0.000	0.000	-40.949

Traceless
	x	y	z
x	0.919	0.268	0.000
y	0.268	-0.573	0.000
z	0.000	0.000	-0.346

Polar
3z²-r²	-0.691
x²-y²	0.995
xy	0.268
xz	0.000
yz	0.000

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

	x	y	z
x	9.440	-0.699	0.000
y	-0.699	11.184	0.000
z	0.000	0.000	9.886

<r²> (average value of r²) Å²

<r²>	190.682
(<r²>)^1/2	13.809

	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,3r)-1,3-dimethylcyclobutane)

using model chemistry: M06-2X/6-31+G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

All results from a given calculation for C₆H₁₂ ((1r,3r)-1,3-dimethylcyclobutane)