CCCBDB calculation results Page

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

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 PBEPBEultrafine/aug-cc-pVDZ

Rotational Constants (cm^-1) from geometry optimized at PBEPBEultrafine/aug-cc-pVDZ
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBEultrafine/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.526473
Energy at 298.15K	-235.539657
HF Energy	-235.526473
Nuclear repulsion energy	247.965369

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 PBEPBEultrafine/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3020	112.01
2	A'	3033	3014	25.62
3	A'	3028	3009	20.35
4	A'	2990	2972	20.15
5	A'	2980	2961	10.97
6	A'	2974	2956	6.59
7	A'	2955	2937	33.41
8	A'	2951	2933	34.70
9	A'	1436	1427	4.64
10	A'	1423	1415	3.40
11	A'	1420	1412	6.19
12	A'	1342	1334	6.47
13	A'	1340	1332	5.02
14	A'	1319	1311	0.06
15	A'	1303	1295	10.04
16	A'	1217	1210	3.68
17	A'	1203	1195	0.46
18	A'	1154	1147	0.15
19	A'	1112	1105	0.32
20	A'	1020	1013	0.87
21	A'	923	917	1.03
22	A'	913	907	0.45
23	A'	843	837	0.85
24	A'	784	779	0.90
25	A'	628	625	1.68
26	A'	423	420	0.06
27	A'	319	317	0.10
28	A'	95	95	0.01
29	A"	3035	3017	35.55
30	A"	3033	3014	14.34
31	A"	3031	3012	19.68
32	A"	2972	2954	86.35
33	A"	1423	1414	1.93
34	A"	1419	1410	1.69
35	A"	1407	1398	6.52
36	A"	1231	1223	0.24
37	A"	1212	1204	0.00
38	A"	1171	1164	0.04
39	A"	1097	1091	0.29
40	A"	1084	1078	0.01
41	A"	955	949	2.77
42	A"	885	880	0.00
43	A"	874	869	0.01
44	A"	778	774	0.13
45	A"	363	361	0.00
46	A"	253	252	0.07
47	A"	240	238	0.00
48	A"	221	219	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35422.8 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 35206.7 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 PBEPBEultrafine/aug-cc-pVDZ

A	B	C
0.25721	0.07621	0.06947

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

Geometric Data calculated at PBEPBEultrafine/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.252	0.083	1.087
C2	0.252	0.083	-1.087
C3	-0.661	0.725	0.000
C4	0.847	-0.867	0.000
C5	-0.848	2.239	0.000
C6	0.252	-2.277	0.000
H7	1.001	0.804	1.463
H8	-0.243	-0.394	1.954
H9	1.001	0.804	-1.463
H10	-0.243	-0.394	-1.954
H11	-1.653	0.234	0.000
H12	1.951	-0.936	0.000
H13	0.132	2.754	0.000
H14	-0.854	-2.246	0.000
H15	-1.407	2.574	-0.894
H16	-1.407	2.574	0.894
H17	0.574	-2.842	-0.895
H18	0.574	-2.842	0.895

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1738	1.5586	1.5612	2.6534	2.5977	1.1061	1.1062	2.7543	3.1175	2.1988	2.2593	2.8862	2.7982	3.5896	2.9995	3.5478	2.9490
C2	2.1738		1.5586	1.5612	2.6534	2.5977	2.7543	3.1175	1.1061	1.1062	2.1988	2.2593	2.8862	2.7982	2.9995	3.5896	2.9490	3.5478
C3	1.5586	1.5586		2.1934	1.5250	3.1378	2.2164	2.2902	2.2164	2.2902	1.1066	3.0958	2.1783	2.9777	2.1848	2.1848	3.8800	3.8800
C4	1.5612	1.5612	2.1934		3.5383	1.5297	2.2271	2.2868	2.2271	2.2868	2.7318	1.1059	3.6908	2.1899	4.2098	4.2098	2.1856	2.1856
C5	2.6534	2.6534	1.5250	3.5383		4.6475	2.7600	3.3336	2.7600	3.3336	2.1605	4.2324	1.1071	4.4850	1.1068	1.1068	5.3517	5.3517
C6	2.5977	2.5977	3.1378	1.5297	4.6475		3.4922	2.7584	3.4922	2.7584	3.1517	2.1635	5.0318	1.1069	5.2039	5.2039	1.1065	1.1065
H7	1.1061	2.7543	2.2164	2.2271	2.7600	3.4922		1.7953	2.9269	3.8290	3.0841	2.4645	2.5878	3.8588	3.8066	3.0424	4.3639	3.7155
H8	1.1062	3.1175	2.2902	2.2868	3.3336	2.7584	1.7953		3.8290	3.9079	2.4901	2.9872	3.7234	2.7612	4.2747	3.3592	3.8444	2.7902
H9	2.7543	1.1061	2.2164	2.2271	2.7600	3.4922	2.9269	3.8290		1.7953	3.0841	2.4645	2.5878	3.8588	3.0424	3.8066	3.7155	4.3639
H10	3.1175	1.1062	2.2902	2.2868	3.3336	2.7584	3.8290	3.9079	1.7953		2.4901	2.9872	3.7234	2.7612	3.3592	4.2747	2.7902	3.8444
H11	2.1988	2.1988	1.1066	2.7318	2.1605	3.1517	3.0841	2.4901	3.0841	2.4901		3.7890	3.0881	2.6057	2.5168	2.5168	3.9018	3.9018
H12	2.2593	2.2593	3.0958	1.1059	4.2324	2.1635	2.4645	2.9872	2.4645	2.9872	3.7890		4.1138	3.0956	4.9394	4.9394	2.5158	2.5158
H13	2.8862	2.8862	2.1783	3.6908	1.1071	5.0318	2.5878	3.7234	2.5878	3.7234	3.0881	4.1138		5.0963	1.7896	1.7896	5.6844	5.6844
H14	2.7982	2.7982	2.9777	2.1899	4.4850	1.1069	3.8588	2.7612	3.8588	2.7612	2.6057	3.0956	5.0963		4.9334	4.9334	1.7876	1.7876
H15	3.5896	2.9995	2.1848	4.2098	1.1068	5.2039	3.8066	4.2747	3.0424	3.3592	2.5168	4.9394	1.7896	4.9334		1.7884	5.7672	6.0383
H16	2.9995	3.5896	2.1848	4.2098	1.1068	5.2039	3.0424	3.3592	3.8066	4.2747	2.5168	4.9394	1.7896	4.9334	1.7884		6.0383	5.7672
H17	3.5478	2.9490	3.8800	2.1856	5.3517	1.1065	4.3639	3.8444	3.7155	2.7902	3.9018	2.5158	5.6844	1.7876	5.7672	6.0383		1.7898
H18	2.9490	3.5478	3.8800	2.1856	5.3517	1.1065	3.7155	2.7902	4.3639	3.8444	3.9018	2.5158	5.6844	1.7876	6.0383	5.7672	1.7898

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	88.433	C1	C3	C5	118.736
C1	C3	H11	110.021	C1	C4	C2	88.247
C1	C4	C6	114.366	C1	C4	H12	114.720
C2	C3	C5	118.736	C2	C3	H11	110.021
C2	C4	C6	114.366	C2	C4	H12	114.720
C3	C1	C4	89.348	C3	C1	H7	111.430
C3	C1	H8	117.496	C3	C2	C4	89.348
C3	C2	H9	111.430	C3	C2	H10	117.496
C3	C5	H13	110.702	C3	C5	H15	111.232
C3	C5	H16	111.232	C4	C1	H7	112.096
C4	C1	H8	117.012	C4	C2	H9	112.096
C4	C2	H10	117.012	C4	C6	H14	111.303
C4	C6	H17	110.983	C4	C6	H18	110.983
C5	C3	H11	109.336	C6	C4	H12	109.289
H7	C1	H8	108.488	H9	C2	H10	108.488
H13	C5	H15	107.870	H13	C5	H16	107.870
H14	C6	H17	107.732	H14	C6	H18	107.732
H15	C5	H16	107.785	H17	C6	H18	107.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/aug-cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	1.460
2	C	1.460
3	C	0.176
4	C	0.250
5	C	0.496
6	C	0.543
7	H	-0.486
8	H	-0.535
9	H	-0.486
10	H	-0.535
11	H	-0.649
12	H	-0.699
13	H	-0.201
14	H	-0.183
15	H	-0.129
16	H	-0.129
17	H	-0.177
18	H	-0.177

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

	x	y	z	Total
	-0.021	-0.018	0.000	0.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.227	0.295	0.000
y	0.295	-41.552	0.000
z	0.000	0.000	-41.270

Traceless
	x	y	z
x	1.184	0.295	0.000
y	0.295	-0.803	0.000
z	0.000	0.000	-0.381

Polar
3z²-r²	-0.762
x²-y²	1.325
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	10.483	-0.802	0.000
y	-0.802	12.946	0.000
z	0.000	0.000	11.120

<r²> (average value of r²) Å²

<r²>	194.502
(<r²>)^1/2	13.946

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

using model chemistry: PBEPBEultrafine/aug-cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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