CCCBDB calculation results Page

using model chemistry: PBEPBE/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 PBEPBE/aug-cc-pVDZ

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/aug-cc-pVDZ

	hartrees
Energy at 0K	-235.526527
Energy at 298.15K	-235.539719
HF Energy	-235.526527
Nuclear repulsion energy	247.950218

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 PBEPBE/aug-cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3039	3021	112.03
2	A'	3032	3014	22.49
3	A'	3029	3010	24.27
4	A'	2991	2973	19.55
5	A'	2980	2962	11.38
6	A'	2974	2956	6.28
7	A'	2955	2937	32.68
8	A'	2952	2934	34.82
9	A'	1434	1425	6.02
10	A'	1425	1416	1.87
11	A'	1421	1413	6.30
12	A'	1342	1334	5.82
13	A'	1341	1333	5.61
14	A'	1321	1313	0.20
15	A'	1304	1296	9.81
16	A'	1218	1210	3.72
17	A'	1204	1196	0.40
18	A'	1156	1149	0.15
19	A'	1113	1106	0.33
20	A'	1020	1014	0.81
21	A'	925	919	0.91
22	A'	913	908	0.61
23	A'	844	839	0.85
24	A'	785	781	0.89
25	A'	628	625	1.66
26	A'	420	417	0.06
27	A'	318	316	0.11
28	A'	90	89	0.01
29	A"	3037	3018	35.32
30	A"	3034	3015	15.62
31	A"	3032	3013	18.58
32	A"	2973	2955	86.21
33	A"	1422	1414	3.80
34	A"	1420	1412	0.09
35	A"	1406	1397	6.18
36	A"	1231	1224	0.26
37	A"	1212	1205	0.00
38	A"	1170	1163	0.05
39	A"	1098	1091	0.29
40	A"	1085	1078	0.01
41	A"	955	949	2.76
42	A"	888	883	0.00
43	A"	876	871	0.01
44	A"	779	774	0.13
45	A"	366	363	0.00
46	A"	253	252	0.06
47	A"	246	244	0.01
48	A"	226	224	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35439.4 cm^-1
Scaled (by 0.9939) Zero Point Vibrational Energy (zpe) 35223.2 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 PBEPBE/aug-cc-pVDZ

A	B	C
0.25748	0.07619	0.06941

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

Geometric Data calculated at PBEPBE/aug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.252	0.082	1.087
C2	0.252	0.082	-1.087
C3	-0.661	0.726	0.000
C4	0.847	-0.867	0.000
C5	-0.846	2.239	0.000
C6	0.252	-2.277	0.000
H7	1.001	0.803	1.465
H8	-0.244	-0.394	1.953
H9	1.001	0.803	-1.465
H10	-0.244	-0.394	-1.953
H11	-1.653	0.235	0.000
H12	1.951	-0.937	0.000
H13	0.135	2.753	0.000
H14	-0.855	-2.245	0.000
H15	-1.405	2.575	-0.894
H16	-1.405	2.575	0.894
H17	0.573	-2.843	-0.895
H18	0.573	-2.843	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		2.1740	1.5585	1.5613	2.6533	2.5974	1.1062	1.1062	2.7554	3.1172	2.1985	2.2595	2.8861	2.7971	3.5894	2.9993	3.5477	2.9488
C2	2.1740		1.5585	1.5613	2.6533	2.5974	2.7554	3.1172	1.1062	1.1062	2.1985	2.2595	2.8861	2.7971	2.9993	3.5894	2.9488	3.5477
C3	1.5585	1.5585		2.1936	1.5249	3.1381	2.2167	2.2899	2.2167	2.2899	1.1066	3.0958	2.1781	2.9775	2.1847	2.1847	3.8804	3.8804
C4	1.5613	1.5613	2.1936		3.5381	1.5297	2.2271	2.2868	2.2271	2.2868	2.7323	1.1059	3.6901	2.1894	4.2096	4.2096	2.1857	2.1857
C5	2.6533	2.6533	1.5249	3.5381		4.6476	2.7603	3.3338	2.7603	3.3338	2.1605	4.2318	1.1070	4.4849	1.1068	1.1068	5.3518	5.3518
C6	2.5974	2.5974	3.1381	1.5297	4.6476		3.4917	2.7578	3.4917	2.7578	3.1526	2.1635	5.0313	1.1068	5.2041	5.2041	1.1065	1.1065
H7	1.1062	2.7554	2.2167	2.2271	2.7603	3.4917		1.7952	2.9296	3.8298	3.0841	2.4646	2.5883	3.8578	3.8070	3.0420	4.3638	3.7147
H8	1.1062	3.1172	2.2899	2.2868	3.3338	2.7578	1.7952		3.8298	3.9067	2.4894	2.9877	3.7237	2.7596	4.2746	3.3594	3.8439	2.7897
H9	2.7554	1.1062	2.2167	2.2271	2.7603	3.4917	2.9296	3.8298		1.7952	3.0841	2.4646	2.5883	3.8578	3.0420	3.8070	3.7147	4.3638
H10	3.1172	1.1062	2.2899	2.2868	3.3338	2.7578	3.8298	3.9067	1.7952		2.4894	2.9877	3.7237	2.7596	3.3594	4.2746	2.7897	3.8439
H11	2.1985	2.1985	1.1066	2.7323	2.1605	3.1526	3.0841	2.4894	3.0841	2.4894		3.7894	3.0880	2.6061	2.5169	2.5169	3.9026	3.9026
H12	2.2595	2.2595	3.0958	1.1059	4.2318	2.1635	2.4646	2.9877	2.4646	2.9877	3.7894		4.1126	3.0953	4.9388	4.9388	2.5161	2.5161
H13	2.8861	2.8861	2.1781	3.6901	1.1070	5.0313	2.5883	3.7237	2.5883	3.7237	3.0880	4.1126		5.0957	1.7895	1.7895	5.6840	5.6840
H14	2.7971	2.7971	2.9775	2.1894	4.4849	1.1068	3.8578	2.7596	3.8578	2.7596	2.6061	3.0953	5.0957		4.9334	4.9334	1.7876	1.7876
H15	3.5894	2.9993	2.1847	4.2096	1.1068	5.2041	3.8070	4.2746	3.0420	3.3594	2.5169	4.9388	1.7895	4.9334		1.7885	5.7674	6.0386
H16	2.9993	3.5894	2.1847	4.2096	1.1068	5.2041	3.0420	3.3594	3.8070	4.2746	2.5169	4.9388	1.7895	4.9334	1.7885		6.0386	5.7674
H17	3.5477	2.9488	3.8804	2.1857	5.3518	1.1065	4.3638	3.8439	3.7147	2.7897	3.9026	2.5161	5.6840	1.7876	5.7674	6.0386		1.7899
H18	2.9488	3.5477	3.8804	2.1857	5.3518	1.1065	3.7147	2.7897	4.3638	3.8439	3.9026	2.5161	5.6840	1.7876	6.0386	5.7674	1.7899

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	88.448	C1	C3	C5	118.740
C1	C3	H11	110.006	C1	C4	C2	88.250
C1	C4	C6	114.342	C1	C4	H12	114.739
C2	C3	C5	118.740	C2	C3	H11	110.006
C2	C4	C6	114.342	C2	C4	H12	114.739
C3	C1	C4	89.357	C3	C1	H7	111.460
C3	C1	H8	117.486	C3	C2	C4	89.357
C3	C2	H9	111.460	C3	C2	H10	117.486
C3	C5	H13	110.693	C3	C5	H15	111.230
C3	C5	H16	111.230	C4	C1	H7	112.093
C4	C1	H8	117.008	C4	C2	H9	112.093
C4	C2	H10	117.008	C4	C6	H14	111.271
C4	C6	H17	110.994	C4	C6	H18	110.994
C5	C3	H11	109.342	C6	C4	H12	109.294
H7	C1	H8	108.473	H9	C2	H10	108.473
H13	C5	H15	107.870	H13	C5	H16	107.870
H14	C6	H17	107.735	H14	C6	H18	107.735
H15	C5	H16	107.798	H17	C6	H18	107.956

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.461
2	C	1.461
3	C	0.176
4	C	0.249
5	C	0.495
6	C	0.544
7	H	-0.487
8	H	-0.535
9	H	-0.487
10	H	-0.535
11	H	-0.646
12	H	-0.700
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
	-0.020	-0.018	0.000	0.027
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-40.221	0.290	0.000
y	0.290	-41.558	0.000
z	0.000	0.000	-41.269

Traceless
	x	y	z
x	1.192	0.290	0.000
y	0.290	-0.812	0.000
z	0.000	0.000	-0.380

Polar
3z²-r²	-0.760
x²-y²	1.337
xy	0.290
xz	0.000
yz	0.000

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

	x	y	z
x	10.475	-0.796	0.000
y	-0.796	12.952	0.000
z	0.000	0.000	11.120

<r²> (average value of r²) Å²

<r²>	194.552
(<r²>)^1/2	13.948

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

using model chemistry: PBEPBE/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)