CCCBDB calculation results Page

using model chemistry: HSEh1PBE/6-31G

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/6-31G

Rotational Constants (cm^-1) from geometry optimized at HSEh1PBE/6-31G
See section I.F.4 to change rotational constant units

Geometric Data calculated at HSEh1PBE/6-31G

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at HSEh1PBE/6-31G

	hartrees
Energy at 0K	-235.510976
Energy at 298.15K	-235.524451
HF Energy	-235.510976
Nuclear repulsion energy	249.019375

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/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3149	3013	94.49
2	A'	3135	2999	26.75
3	A'	3132	2997	36.71
4	A'	3097	2963	18.00
5	A'	3080	2946	8.98
6	A'	3075	2941	8.71
7	A'	3049	2917	29.42
8	A'	3048	2916	35.36
9	A'	1544	1477	15.84
10	A'	1541	1474	1.31
11	A'	1532	1465	1.36
12	A'	1457	1394	12.65
13	A'	1454	1391	2.61
14	A'	1409	1348	0.24
15	A'	1391	1330	7.22
16	A'	1309	1252	7.17
17	A'	1280	1225	0.30
18	A'	1235	1181	0.72
19	A'	1167	1117	0.16
20	A'	1084	1037	0.33
21	A'	994	951	1.53
22	A'	967	925	2.07
23	A'	889	850	1.70
24	A'	822	786	1.74
25	A'	665	636	1.86
26	A'	439	420	0.26
27	A'	331	317	0.13
28	A'	89	85	0.01
29	A"	3143	3006	22.59
30	A"	3138	3001	25.77
31	A"	3136	3000	25.67
32	A"	3076	2943	63.31
33	A"	1542	1475	5.41
34	A"	1541	1474	0.65
35	A"	1516	1450	8.15
36	A"	1320	1262	0.61
37	A"	1313	1256	0.12
38	A"	1259	1204	0.28
39	A"	1169	1118	1.99
40	A"	1164	1113	0.00
41	A"	1028	983	6.07
42	A"	932	892	0.00
43	A"	919	879	0.05
44	A"	839	802	0.23
45	A"	387	370	0.01
46	A"	266	254	0.28
47	A"	252	241	0.00
48	A"	235	225	0.07

Unscaled Zero Point Vibrational Energy (zpe) 37267.0 cm^-1
Scaled (by 0.9566) Zero Point Vibrational Energy (zpe) 35649.6 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/6-31G

A	B	C
0.25975	0.07686	0.06988

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

Geometric Data calculated at HSEh1PBE/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.249	0.080	1.086
C2	0.249	0.080	-1.086
C3	-0.662	0.724	0.000
C4	0.846	-0.865	0.000
C5	-0.835	2.232	0.000
C6	0.249	-2.267	0.000
H7	0.990	0.795	1.464
H8	-0.244	-0.394	1.941
H9	0.990	0.795	-1.464
H10	-0.244	-0.394	-1.941
H11	-1.648	0.241	0.000
H12	1.939	-0.934	0.000
H13	0.141	2.733	0.000
H14	-0.848	-2.229	0.000
H15	-1.386	2.569	-0.887
H16	-1.386	2.569	0.887
H17	0.564	-2.829	-0.887
H18	0.564	-2.829	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		2.1720	1.5564	1.5586	2.6430	2.5866	1.0965	1.0952	2.7501	3.1035	2.1913	2.2510	2.8688	2.7778	3.5716	2.9842	3.5295	2.9329
C2	2.1720		1.5564	1.5586	2.6430	2.5866	2.7501	3.1035	1.0965	1.0952	2.1913	2.2510	2.8688	2.7778	2.9842	3.5716	2.9329	3.5295
C3	1.5564	1.5564		2.1900	1.5188	3.1264	2.2084	2.2787	2.2084	2.2787	1.0976	3.0846	2.1643	2.9587	2.1716	2.1716	3.8614	3.8614
C4	1.5586	1.5586	2.1900		3.5240	1.5239	2.2179	2.2751	2.2179	2.2751	2.7277	1.0960	3.6667	2.1746	4.1903	4.1903	2.1732	2.1732
C5	2.6430	2.6430	1.5188	3.5240		4.6283	2.7462	3.3193	2.7462	3.3193	2.1508	4.2101	1.0972	4.4617	1.0968	1.0968	5.3256	5.3256
C6	2.5866	2.5866	3.1264	1.5239	4.6283		3.4739	2.7418	3.4739	2.7418	3.1446	2.1529	5.0018	1.0973	5.1814	5.1814	1.0966	1.0966
H7	1.0965	2.7501	2.2084	2.2179	2.7462	3.4739		1.7787	2.9285	3.8121	3.0671	2.4565	2.5736	3.8295	3.7842	3.0212	4.3405	3.6935
H8	1.0952	3.1035	2.2787	2.2751	3.3193	2.7418	1.7787		3.8121	3.8821	2.4784	2.9709	3.7014	2.7384	4.2523	3.3464	3.8183	2.7729
H9	2.7501	1.0965	2.2084	2.2179	2.7462	3.4739	2.9285	3.8121		1.7787	3.0671	2.4565	2.5736	3.8295	3.0212	3.7842	3.6935	4.3405
H10	3.1035	1.0952	2.2787	2.2751	3.3193	2.7418	3.8121	3.8821	1.7787		2.4784	2.9709	3.7014	2.7384	3.3464	4.2523	2.7729	3.8183
H11	2.1913	2.1913	1.0976	2.7277	2.1508	3.1446	3.0671	2.4784	3.0671	2.4784		3.7748	3.0679	2.5966	2.5045	2.5045	3.8865	3.8865
H12	2.2510	2.2510	3.0846	1.0960	4.2101	2.1529	2.4565	2.9709	2.4565	2.9709	3.7748		4.0848	3.0734	4.9109	4.9109	2.5034	2.5034
H13	2.8688	2.8688	2.1643	3.6667	1.0972	5.0018	2.5736	3.7014	2.5736	3.7014	3.0679	4.0848		5.0603	1.7737	1.7737	5.6484	5.6484
H14	2.7778	2.7778	2.9587	2.1746	4.4617	1.0973	3.8295	2.7384	3.8295	2.7384	2.5966	3.0734	5.0603		4.9089	4.9089	1.7724	1.7724
H15	3.5716	2.9842	2.1716	4.1903	1.0968	5.1814	3.7842	4.2523	3.0212	3.3464	2.5045	4.9109	1.7737	4.9089		1.7731	5.7392	6.0072
H16	2.9842	3.5716	2.1716	4.1903	1.0968	5.1814	3.0212	3.3464	3.7842	4.2523	2.5045	4.9109	1.7737	4.9089	1.7731		6.0072	5.7392
H17	3.5295	2.9329	3.8614	2.1732	5.3256	1.0966	4.3405	3.8183	3.6935	2.7729	3.8865	2.5034	5.6484	1.7724	5.7392	6.0072		1.7749
H18	2.9329	3.5295	3.8614	2.1732	5.3256	1.0966	3.6935	2.7729	4.3405	3.8183	3.8865	2.5034	5.6484	1.7724	6.0072	5.7392	1.7749

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	88.498	C1	C3	C5	118.509
C1	C3	H11	110.112	C1	C4	C2	88.336
C1	C4	C6	114.087	C1	C4	H12	114.865
C2	C3	C5	118.509	C2	C3	H11	110.112
C2	C4	C6	114.087	C2	C4	H12	114.865
C3	C1	C4	89.342	C3	C1	H7	111.527
C3	C1	H8	117.437	C3	C2	C4	89.342
C3	C2	H9	111.527	C3	C2	H10	117.437
C3	C5	H13	110.620	C3	C5	H15	111.224
C3	C5	H16	111.224	C4	C1	H7	112.123
C4	C1	H8	116.954	C4	C2	H9	112.123
C4	C2	H10	116.954	C4	C6	H14	111.073
C4	C6	H17	111.003	C4	C6	H18	111.003
C5	C3	H11	109.528	C6	C4	H12	109.434
H7	C1	H8	108.493	H9	C2	H10	108.493
H13	C5	H15	107.883	H13	C5	H16	107.883
H14	C6	H17	107.783	H14	C6	H18	107.783
H15	C5	H16	107.863	H17	C6	H18	108.051

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.296
2	C	-0.296
3	C	-0.157
4	C	-0.173
5	C	-0.483
6	C	-0.476
7	H	0.156
8	H	0.153
9	H	0.156
10	H	0.153
11	H	0.159
12	H	0.153
13	H	0.153
14	H	0.157
15	H	0.160
16	H	0.160
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
	-0.030	0.006	0.000	0.031
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.261	0.295	0.000
y	0.295	-39.998	0.000
z	0.000	0.000	-39.976

Traceless
	x	y	z
x	0.726	0.295	0.000
y	0.295	-0.379	0.000
z	0.000	0.000	-0.347

Polar
3z²-r²	-0.694
x²-y²	0.736
xy	0.295
xz	0.000
yz	0.000

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

	x	y	z
x	8.393	-0.507	0.000
y	-0.507	9.871	0.000
z	0.000	0.000	8.719

<r²> (average value of r²) Å²

<r²>	192.310
(<r²>)^1/2	13.868

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

using model chemistry: HSEh1PBE/6-31G

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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