CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-311G**

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 HSEh1PBE/6-311G**

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-311G**

	hartrees
Energy at 0K	-235.627970
Energy at 298.15K	-235.641377
HF Energy	-235.627970
Nuclear repulsion energy	250.179425

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/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3114	2991	118.64
2	A'	3107	2984	16.19
3	A'	3103	2980	29.78
4	A'	3069	2948	18.94
5	A'	3057	2936	10.66
6	A'	3050	2930	5.48
7	A'	3033	2913	32.11
8	A'	3032	2912	28.54
9	A'	1498	1439	11.01
10	A'	1491	1432	3.31
11	A'	1487	1428	2.60
12	A'	1408	1352	11.25
13	A'	1407	1351	3.41
14	A'	1380	1325	0.34
15	A'	1363	1309	8.12
16	A'	1278	1228	4.50
17	A'	1254	1205	0.51
18	A'	1201	1154	0.25
19	A'	1149	1103	0.23
20	A'	1057	1015	0.28
21	A'	962	924	1.08
22	A'	951	913	0.90
23	A'	873	838	1.22
24	A'	815	783	1.32
25	A'	649	624	1.80
26	A'	426	409	0.12
27	A'	327	314	0.11
28	A'	97	93	0.01
29	A"	3110	2987	38.15
30	A"	3108	2985	26.86
31	A"	3105	2982	10.54
32	A"	3049	2928	73.35
33	A"	1493	1434	5.62
34	A"	1491	1432	0.43
35	A"	1464	1406	6.67
36	A"	1292	1241	0.25
37	A"	1272	1221	0.00
38	A"	1228	1179	0.07
39	A"	1144	1099	0.60
40	A"	1132	1087	0.06
41	A"	997	957	4.12
42	A"	921	884	0.00
43	A"	911	875	0.01
44	A"	806	774	0.25
45	A"	375	360	0.01
46	A"	261	251	0.11
47	A"	254	244	0.00
48	A"	234	225	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36642.1 cm^-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 35191.0 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/6-311G**

A	B	C
0.26009	0.07762	0.07089

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

Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.256	0.085	1.078
C2	0.256	0.085	-1.078
C3	-0.660	0.710	0.000
C4	0.850	-0.855	0.000
C5	-0.860	2.211	0.000
C6	0.256	-2.252	0.000
H7	0.993	0.807	1.446
H8	-0.227	-0.388	1.938
H9	0.993	0.807	-1.446
H10	-0.227	-0.388	-1.938
H11	-1.634	0.211	0.000
H12	1.942	-0.922	0.000
H13	0.104	2.731	0.000
H14	-0.839	-2.218	0.000
H15	-1.417	2.537	-0.885
H16	-1.417	2.537	0.885
H17	0.572	-2.813	-0.886
H18	0.572	-2.813	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1559	1.5462	1.5486	2.6321	2.5744	1.0945	1.0940	2.7260	3.0908	2.1794	2.2400	2.8610	2.7691	3.5582	2.9743	3.5149	2.9217
C2	2.1559		1.5462	1.5486	2.6321	2.5744	2.7260	3.0908	1.0945	1.0940	2.1794	2.2400	2.8610	2.7691	2.9743	3.5582	2.9217	3.5149
C3	1.5462	1.5462		2.1741	1.5146	3.1009	2.1976	2.2690	2.1976	2.2690	1.0950	3.0708	2.1603	2.9341	2.1664	2.1664	3.8357	3.8357
C4	1.5486	1.5486	2.1741		3.5107	1.5188	2.2067	2.2657	2.2067	2.2657	2.7027	1.0938	3.6625	2.1705	4.1741	4.1741	2.1670	2.1670
C5	2.6321	2.6321	1.5146	3.5107		4.6014	2.7381	3.3034	2.7381	3.3034	2.1452	4.2033	1.0951	4.4299	1.0948	1.0948	5.2990	5.2990
C6	2.5744	2.5744	3.1009	1.5188	4.6014		3.4627	2.7324	3.4627	2.7324	3.1048	2.1475	4.9860	1.0952	5.1498	5.1498	1.0945	1.0945
H7	1.0945	2.7260	2.1976	2.2067	2.7381	3.4627		1.7768	2.8911	3.7898	3.0569	2.4448	2.5660	3.8202	3.7724	3.0192	4.3256	3.6865
H8	1.0940	3.0908	2.2690	2.2657	3.3034	2.7324	1.7768		3.7898	3.8760	2.4685	2.9570	3.6869	2.7351	4.2352	3.3285	3.8068	2.7617
H9	2.7260	1.0945	2.1976	2.2067	2.7381	3.4627	2.8911	3.7898		1.7768	3.0569	2.4448	2.5660	3.8202	3.0192	3.7724	3.6865	4.3256
H10	3.0908	1.0940	2.2690	2.2657	3.3034	2.7324	3.7898	3.8760	1.7768		2.4685	2.9570	3.6869	2.7351	3.3285	4.2352	2.7617	3.8068
H11	2.1794	2.1794	1.0950	2.7027	2.1452	3.1048	3.0569	2.4685	3.0569	2.4685		3.7507	3.0614	2.5560	2.4982	2.4982	3.8462	3.8462
H12	2.2400	2.2400	3.0708	1.0938	4.2033	2.1475	2.4448	2.9570	2.4448	2.9570	3.7507		4.0893	3.0677	4.9016	4.9016	2.4971	2.4971
H13	2.8610	2.8610	2.1603	3.6625	1.0951	4.9860	2.5660	3.6869	2.5660	3.6869	3.0614	4.0893		5.0385	1.7699	1.7699	5.6338	5.6338
H14	2.7691	2.7691	2.9341	2.1705	4.4299	1.0952	3.8202	2.7351	3.8202	2.7351	2.5560	3.0677	5.0385		4.8714	4.8714	1.7685	1.7685
H15	3.5582	2.9743	2.1664	4.1741	1.0948	5.1498	3.7724	4.2352	3.0192	3.3285	2.4982	4.9016	1.7699	4.8714		1.7694	5.7075	5.9758
H16	2.9743	3.5582	2.1664	4.1741	1.0948	5.1498	3.0192	3.3285	3.7724	4.2352	2.4982	4.9016	1.7699	4.8714	1.7694		5.9758	5.7075
H17	3.5149	2.9217	3.8357	2.1670	5.2990	1.0945	4.3256	3.8068	3.6865	2.7617	3.8462	2.4971	5.6338	1.7685	5.7075	5.9758		1.7710
H18	2.9217	3.5149	3.8357	2.1670	5.2990	1.0945	3.6865	2.7617	4.3256	3.8068	3.8462	2.4971	5.6338	1.7685	5.9758	5.7075	1.7710

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	88.401	C1	C3	C5	118.618
C1	C3	H11	110.039	C1	C4	C2	88.229
C1	C4	C6	114.124	C1	C4	H12	114.839
C2	C3	C5	118.618	C2	C3	H11	110.039
C2	C4	C6	114.124	C2	C4	H12	114.839
C3	C1	C4	89.258	C3	C1	H7	111.500
C3	C1	H8	117.473	C3	C2	C4	89.258
C3	C2	H9	111.500	C3	C2	H10	117.473
C3	C5	H13	110.720	C3	C5	H15	111.226
C3	C5	H16	111.226	C4	C1	H7	112.060
C4	C1	H8	117.002	C4	C2	H9	112.060
C4	C2	H10	117.002	C4	C6	H14	111.233
C4	C6	H17	110.992	C4	C6	H18	110.992
C5	C3	H11	109.526	C6	C4	H12	109.490
H7	C1	H8	108.554	H9	C2	H10	108.554
H13	C5	H15	107.847	H13	C5	H16	107.847
H14	C6	H17	107.734	H14	C6	H18	107.734
H15	C5	H16	107.824	H17	C6	H18	108.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.173
2	C	-0.173
3	C	-0.262
4	C	-0.261
5	C	-0.288
6	C	-0.298
7	H	0.122
8	H	0.122
9	H	0.122
10	H	0.122
11	H	0.132
12	H	0.123
13	H	0.110
14	H	0.113
15	H	0.121
16	H	0.121
17	H	0.123
18	H	0.123

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

	x	y	z	Total
	-0.020	-0.005	0.000	0.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.595	0.335	0.000
y	0.335	-40.635	0.000
z	0.000	0.000	-40.437

Traceless
	x	y	z
x	0.941	0.335	0.000
y	0.335	-0.619	0.000
z	0.000	0.000	-0.321

Polar
3z²-r²	-0.643
x²-y²	1.040
xy	0.335
xz	0.000
yz	0.000

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

	x	y	z
x	9.195	-0.686	0.000
y	-0.686	11.078	0.000
z	0.000	0.000	9.596

<r²> (average value of r²) Å²

<r²>	190.895
(<r²>)^1/2	13.816

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

using model chemistry: HSEh1PBE/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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