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	-235.585928
Energy at 298.15K	-235.599330
HF Energy	-235.585928
Nuclear repulsion energy	250.063927

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'	3136	2993	104.86
2	A'	3131	2988	12.96
3	A'	3127	2984	24.61
4	A'	3087	2946	21.87
5	A'	3075	2935	12.76
6	A'	3069	2929	6.07
7	A'	3051	2911	30.15
8	A'	3050	2910	27.08
9	A'	1512	1443	8.96
10	A'	1505	1436	2.16
11	A'	1501	1433	2.21
12	A'	1422	1357	8.79
13	A'	1421	1356	1.08
14	A'	1388	1324	0.43
15	A'	1372	1310	10.19
16	A'	1289	1231	1.90
17	A'	1263	1205	0.56
18	A'	1209	1154	0.24
19	A'	1153	1100	0.33
20	A'	1063	1014	0.37
21	A'	967	922	1.26
22	A'	956	912	1.08
23	A'	876	836	1.37
24	A'	819	782	1.06
25	A'	650	620	2.01
26	A'	427	408	0.13
27	A'	328	313	0.13
28	A'	99	95	0.01
29	A"	3135	2992	32.62
30	A"	3133	2990	24.35
31	A"	3128	2985	9.96
32	A"	3068	2927	66.44
33	A"	1507	1439	3.83
34	A"	1506	1437	0.15
35	A"	1478	1410	3.38
36	A"	1304	1244	0.71
37	A"	1280	1221	0.00
38	A"	1241	1184	0.10
39	A"	1152	1100	0.63
40	A"	1140	1088	0.09
41	A"	1002	956	3.88
42	A"	927	884	0.01
43	A"	918	876	0.01
44	A"	811	774	0.39
45	A"	375	358	0.01
46	A"	261	249	0.16
47	A"	256	244	0.00
48	A"	236	225	0.06

Unscaled Zero Point Vibrational Energy (zpe) 36900.6 cm^-1
Scaled (by 0.9543) Zero Point Vibrational Energy (zpe) 35214.3 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
0.25953	0.07755	0.07088

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	0.257	0.086	1.078
C2	0.257	0.086	-1.078
C3	-0.660	0.709	0.000
C4	0.851	-0.854	0.000
C5	-0.865	2.211	0.000
C6	0.257	-2.253	0.000
H7	0.995	0.809	1.445
H8	-0.225	-0.386	1.941
H9	0.995	0.809	-1.445
H10	-0.225	-0.386	-1.941
H11	-1.635	0.206	0.000
H12	1.944	-0.922	0.000
H13	0.098	2.734	0.000
H14	-0.838	-2.220	0.000
H15	-1.423	2.536	-0.885
H16	-1.423	2.536	0.885
H17	0.573	-2.815	-0.886
H18	0.573	-2.815	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		2.1562	1.5465	1.5489	2.6336	2.5761	1.0957	1.0954	2.7260	3.0935	2.1809	2.2418	2.8630	2.7714	3.5607	2.9768	3.5176	2.9244
C2	2.1562		1.5465	1.5489	2.6336	2.5761	2.7260	3.0935	1.0957	1.0954	2.1809	2.2418	2.8630	2.7714	2.9768	3.5607	2.9244	3.5176
C3	1.5465	1.5465		2.1740	1.5159	3.1010	2.1990	2.2706	2.1990	2.2706	1.0964	3.0732	2.1623	2.9340	2.1689	2.1689	3.8368	3.8368
C4	1.5489	1.5489	2.1740		3.5127	1.5200	2.2079	2.2678	2.2079	2.2678	2.7023	1.0955	3.6660	2.1722	4.1770	4.1770	2.1694	2.1694
C5	2.6336	2.6336	1.5159	3.5127		4.6031	2.7405	3.3048	2.7405	3.3048	2.1473	4.2083	1.0960	4.4307	1.0956	1.0956	5.3018	5.3018
C6	2.5761	2.5761	3.1010	1.5200	4.6031		3.4656	2.7360	3.4656	2.7360	3.1030	2.1490	4.9896	1.0961	5.1522	5.1522	1.0954	1.0954
H7	1.0957	2.7260	2.1990	2.2079	2.7405	3.4656		1.7780	2.8897	3.7919	3.0600	2.4470	2.5680	3.8238	3.7755	3.0230	4.3294	3.6908
H8	1.0954	3.0935	2.2706	2.2678	3.3048	2.7360	1.7780		3.7919	3.8818	2.4711	2.9595	3.6885	2.7396	4.2382	3.3302	3.8113	2.7651
H9	2.7260	1.0957	2.1990	2.2079	2.7405	3.4656	2.8897	3.7919		1.7780	3.0600	2.4470	2.5680	3.8238	3.0230	3.7755	3.6908	4.3294
H10	3.0935	1.0954	2.2706	2.2678	3.3048	2.7360	3.7919	3.8818	1.7780		2.4711	2.9595	3.6885	2.7396	3.3302	4.2382	2.7651	3.8113
H11	2.1809	2.1809	1.0964	2.7023	2.1473	3.1030	3.0600	2.4711	3.0600	2.4711		3.7527	3.0645	2.5533	2.5014	2.5014	3.8450	3.8450
H12	2.2418	2.2418	3.0732	1.0955	4.2083	2.1490	2.4470	2.9595	2.4470	2.9595	3.7527		4.0957	3.0703	4.9073	4.9073	2.4994	2.4994
H13	2.8630	2.8630	2.1623	3.6660	1.0960	4.9896	2.5680	3.6885	2.5680	3.6885	3.0645	4.0957		5.0412	1.7708	1.7708	5.6387	5.6387
H14	2.7714	2.7714	2.9340	2.1722	4.4307	1.0961	3.8238	2.7396	3.8238	2.7396	2.5533	3.0703	5.0412		4.8727	4.8727	1.7694	1.7694
H15	3.5607	2.9768	2.1689	4.1770	1.0956	5.1522	3.7755	4.2382	3.0230	3.3302	2.5014	4.9073	1.7708	4.8727		1.7704	5.7108	5.9792
H16	2.9768	3.5607	2.1689	4.1770	1.0956	5.1522	3.0230	3.3302	3.7755	4.2382	2.5014	4.9073	1.7708	4.8727	1.7704		5.9792	5.7108
H17	3.5176	2.9244	3.8368	2.1694	5.3018	1.0954	4.3294	3.8113	3.6908	2.7651	3.8450	2.4994	5.6387	1.7694	5.7108	5.9792		1.7723
H18	2.9244	3.5176	3.8368	2.1694	5.3018	1.0954	3.6908	2.7651	4.3294	3.8113	3.8450	2.4994	5.6387	1.7694	5.9792	5.7108	1.7723

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	88.393	C1	C3	C5	118.620
C1	C3	H11	110.046	C1	C4	C2	88.221
C1	C4	C6	114.157	C1	C4	H12	114.852
C2	C3	C5	118.620	C2	C3	H11	110.046
C2	C4	C6	114.157	C2	C4	H12	114.852
C3	C1	C4	89.229	C3	C1	H7	111.527
C3	C1	H8	117.495	C3	C2	C4	89.229
C3	C2	H9	111.527	C3	C2	H10	117.495
C3	C5	H13	110.728	C3	C5	H15	111.281
C3	C5	H16	111.281	C4	C1	H7	112.068
C4	C1	H8	117.062	C4	C2	H9	112.068
C4	C2	H10	117.062	C4	C6	H14	111.233
C4	C6	H17	111.045	C4	C6	H18	111.045
C5	C3	H11	109.518	C6	C4	H12	109.425
H7	C1	H8	108.480	H9	C2	H10	108.480
H13	C5	H15	107.801	H13	C5	H16	107.801
H14	C6	H17	107.685	H14	C6	H18	107.685
H15	C5	H16	107.791	H17	C6	H18	107.988

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.226
2	C	-0.226
3	C	-0.110
4	C	-0.128
5	C	-0.386
6	C	-0.380
7	H	0.118
8	H	0.116
9	H	0.118
10	H	0.116
11	H	0.120
12	H	0.114
13	H	0.120
14	H	0.123
15	H	0.128
16	H	0.128
17	H	0.127
18	H	0.127

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

	x	y	z	Total
	-0.026	0.003	0.000	0.026
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.074	0.330	0.000
y	0.330	-39.881	0.000
z	0.000	0.000	-39.746

Traceless
	x	y	z
x	0.739	0.330	0.000
y	0.330	-0.471	0.000
z	0.000	0.000	-0.268

Polar
3z²-r²	-0.536
x²-y²	0.807
xy	0.330
xz	0.000
yz	0.000

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

	x	y	z
x	8.602	-0.587	0.000
y	-0.587	10.190	0.000
z	0.000	0.000	8.895

<r²> (average value of r²) Å²

<r²>	190.618
(<r²>)^1/2	13.806

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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)