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	-235.612032
Energy at 298.15K	-235.625444
HF Energy	-235.612032
Nuclear repulsion energy	250.160988

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'	3116	2990	140.84
2	A'	3108	2983	17.41
3	A'	3104	2979	34.61
4	A'	3072	2948	18.48
5	A'	3058	2935	10.89
6	A'	3053	2929	7.11
7	A'	3036	2914	44.88
8	A'	3036	2913	22.23
9	A'	1516	1455	13.06
10	A'	1510	1449	3.91
11	A'	1504	1443	1.88
12	A'	1422	1365	13.63
13	A'	1421	1363	1.85
14	A'	1391	1335	0.43
15	A'	1373	1318	8.01
16	A'	1286	1234	4.39
17	A'	1264	1213	0.44
18	A'	1209	1160	0.20
19	A'	1153	1106	0.20
20	A'	1061	1018	0.18
21	A'	969	929	1.01
22	A'	955	916	0.94
23	A'	877	842	1.20
24	A'	817	784	1.36
25	A'	651	625	1.78
26	A'	429	411	0.10
27	A'	327	314	0.11
28	A'	96	93	0.01
29	A"	3112	2986	43.77
30	A"	3109	2983	32.12
31	A"	3106	2980	10.23
32	A"	3051	2928	83.58
33	A"	1512	1451	6.40
34	A"	1510	1449	0.59
35	A"	1480	1421	6.90
36	A"	1300	1248	0.23
37	A"	1279	1227	0.00
38	A"	1235	1185	0.06
39	A"	1152	1105	0.59
40	A"	1140	1094	0.04
41	A"	1004	964	4.16
42	A"	924	887	0.00
43	A"	916	879	0.02
44	A"	812	779	0.27
45	A"	376	361	0.01
46	A"	262	251	0.11
47	A"	257	247	0.00
48	A"	236	226	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36792.8 cm^-1
Scaled (by 0.9596) Zero Point Vibrational Energy (zpe) 35306.3 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/6-311G*

A	B	C
0.26050	0.07758	0.07082

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	0.255	0.085	1.078
C2	0.255	0.085	-1.078
C3	-0.659	0.711	0.000
C4	0.849	-0.855	0.000
C5	-0.858	2.212	0.000
C6	0.255	-2.252	0.000
H7	0.993	0.804	1.448
H8	-0.229	-0.388	1.938
H9	0.993	0.804	-1.448
H10	-0.229	-0.388	-1.938
H11	-1.635	0.213	0.000
H12	1.941	-0.922	0.000
H13	0.105	2.733	0.000
H14	-0.839	-2.221	0.000
H15	-1.414	2.540	-0.884
H16	-1.414	2.540	0.884
H17	0.571	-2.814	-0.885
H18	0.571	-2.814	0.885

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1556	1.5461	1.5484	2.6318	2.5738	1.0948	1.0944	2.7280	3.0907	2.1797	2.2403	2.8632	2.7710	3.5586	2.9752	3.5150	2.9225
C2	2.1556		1.5461	1.5484	2.6318	2.5738	2.7280	3.0907	1.0948	1.0944	2.1797	2.2403	2.8632	2.7710	2.9752	3.5586	2.9225	3.5150
C3	1.5461	1.5461		2.1744	1.5142	3.1015	2.1988	2.2689	2.1988	2.2689	1.0955	3.0711	2.1618	2.9380	2.1671	2.1671	3.8371	3.8371
C4	1.5484	1.5484	2.1744		3.5102	1.5183	2.2072	2.2663	2.2072	2.2663	2.7039	1.0944	3.6645	2.1721	4.1749	4.1749	2.1676	2.1676
C5	2.6318	2.6318	1.5142	3.5102		4.6013	2.7393	3.3030	2.7393	3.3030	2.1449	4.2025	1.0951	4.4336	1.0947	1.0947	5.2998	5.2998
C6	2.5738	2.5738	3.1015	1.5183	4.6013		3.4619	2.7326	3.4619	2.7326	3.1066	2.1477	4.9879	1.0952	5.1513	5.1513	1.0945	1.0945
H7	1.0948	2.7280	2.1988	2.2072	2.7393	3.4619		1.7758	2.8964	3.7920	3.0580	2.4451	2.5701	3.8221	3.7742	3.0204	4.3260	3.6863
H8	1.0944	3.0907	2.2689	2.2663	3.3030	2.7326	1.7758		3.7920	3.8757	2.4683	2.9584	3.6888	2.7368	4.2354	3.3295	3.8072	2.7634
H9	2.7280	1.0948	2.1988	2.2072	2.7393	3.4619	2.8964	3.7920		1.7758	3.0580	2.4451	2.5701	3.8221	3.0204	3.7742	3.6863	4.3260
H10	3.0907	1.0944	2.2689	2.2663	3.3030	2.7326	3.7920	3.8757	1.7758		2.4683	2.9584	3.6888	2.7368	3.3295	4.2354	2.7634	3.8072
H11	2.1797	2.1797	1.0955	2.7039	2.1449	3.1066	3.0580	2.4683	3.0580	2.4683		3.7522	3.0627	2.5610	2.4991	2.4991	3.8485	3.8485
H12	2.2403	2.2403	3.0711	1.0944	4.2025	2.1477	2.4451	2.9584	2.4451	2.9584	3.7522		4.0907	3.0693	4.9018	4.9018	2.4982	2.4982
H13	2.8632	2.8632	2.1618	3.6645	1.0951	4.9879	2.5701	3.6888	2.5701	3.6888	3.0627	4.0907		5.0438	1.7684	1.7684	5.6367	5.6367
H14	2.7710	2.7710	2.9380	2.1721	4.4336	1.0952	3.8221	2.7368	3.8221	2.7368	2.5610	3.0693	5.0438		4.8767	4.8767	1.7671	1.7671
H15	3.5586	2.9752	2.1671	4.1749	1.0947	5.1513	3.7742	4.2354	3.0204	3.3295	2.4991	4.9018	1.7684	4.8767		1.7682	5.7102	5.9779
H16	2.9752	3.5586	2.1671	4.1749	1.0947	5.1513	3.0204	3.3295	3.7742	4.2354	2.4991	4.9018	1.7684	4.8767	1.7682		5.9779	5.7102
H17	3.5150	2.9225	3.8371	2.1676	5.2998	1.0945	4.3260	3.8072	3.6863	2.7634	3.8485	2.4982	5.6367	1.7671	5.7102	5.9779		1.7696
H18	2.9225	3.5150	3.8371	2.1676	5.2998	1.0945	3.6863	2.7634	4.3260	3.8072	3.8485	2.4982	5.6367	1.7671	5.9779	5.7102	1.7696

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	88.394	C1	C3	C5	118.630
C1	C3	H11	110.040	C1	C4	C2	88.225
C1	C4	C6	114.122	C1	C4	H12	114.836
C2	C3	C5	118.630	C2	C3	H11	110.040
C2	C4	C6	114.122	C2	C4	H12	114.836
C3	C1	C4	89.282	C3	C1	H7	111.595
C3	C1	H8	117.446	C3	C2	C4	89.282
C3	C2	H9	111.595	C3	C2	H10	117.446
C3	C5	H13	110.875	C3	C5	H15	111.313
C3	C5	H16	111.313	C4	C1	H7	112.096
C4	C1	H8	117.044	C4	C2	H9	112.096
C4	C2	H10	117.044	C4	C6	H14	111.395
C4	C6	H17	111.079	C4	C6	H18	111.079
C5	C3	H11	109.511	C6	C4	H12	109.501
H7	C1	H8	108.423	H9	C2	H10	108.423
H13	C5	H15	107.721	H13	C5	H16	107.721
H14	C6	H17	107.616	H14	C6	H18	107.616
H15	C5	H16	107.726	H17	C6	H18	107.884

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.407
2	C	-0.407
3	C	-0.247
4	C	-0.258
5	C	-0.645
6	C	-0.654
7	H	0.219
8	H	0.217
9	H	0.219
10	H	0.217
11	H	0.215
12	H	0.209
13	H	0.211
14	H	0.219
15	H	0.223
16	H	0.223
17	H	0.224
18	H	0.224

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

	x	y	z	Total
	-0.015	-0.002	0.000	0.015
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.637	0.395	0.000
y	0.395	-40.866	0.000
z	0.000	0.000	-40.502

Traceless
	x	y	z
x	1.047	0.395	0.000
y	0.395	-0.796	0.000
z	0.000	0.000	-0.250

Polar
3z²-r²	-0.501
x²-y²	1.229
xy	0.395
xz	0.000
yz	0.000

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

	x	y	z
x	9.064	-0.668	0.000
y	-0.668	10.893	0.000
z	0.000	0.000	9.478

<r²> (average value of r²) Å²

<r²>	191.069
(<r²>)^1/2	13.823

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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)