CCCBDB calculation results Page

using model chemistry: PBEPBE/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/cc-pVDZ

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVDZ

	hartrees
Energy at 0K	-235.509765
Energy at 298.15K	-235.522960
HF Energy	-235.509765
Nuclear repulsion energy	247.788956

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3038	3021	97.97
2	A'	3035	3018	9.96
3	A'	3029	3012	27.92
4	A'	2985	2968	18.59
5	A'	2972	2955	10.82
6	A'	2969	2952	11.82
7	A'	2956	2939	32.70
8	A'	2955	2938	27.34
9	A'	1423	1415	8.54
10	A'	1417	1409	2.65
11	A'	1413	1405	1.50
12	A'	1346	1339	2.46
13	A'	1344	1336	3.43
14	A'	1319	1312	0.37
15	A'	1304	1296	12.76
16	A'	1224	1217	1.20
17	A'	1204	1197	0.29
18	A'	1156	1149	0.37
19	A'	1116	1109	0.37
20	A'	1024	1018	1.32
21	A'	926	921	1.03
22	A'	912	907	0.81
23	A'	846	841	1.45
24	A'	790	785	0.91
25	A'	629	625	1.80
26	A'	416	414	0.17
27	A'	316	314	0.09
28	A'	86	86	0.01
29	A"	3040	3023	28.14
30	A"	3038	3020	21.97
31	A"	3029	3011	8.28
32	A"	2969	2952	72.29
33	A"	1419	1411	4.08
34	A"	1417	1409	0.04
35	A"	1389	1381	3.31
36	A"	1237	1230	1.32
37	A"	1215	1208	0.00
38	A"	1177	1170	0.15
39	A"	1099	1092	0.35
40	A"	1086	1080	0.04
41	A"	962	956	3.14
42	A"	891	886	0.00
43	A"	879	874	0.02
44	A"	778	773	0.25
45	A"	366	364	0.01
46	A"	257	256	0.06
47	A"	253	251	0.03
48	A"	234	233	0.08

Unscaled Zero Point Vibrational Energy (zpe) 35442.5 cm^-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 35236.9 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/cc-pVDZ

A	B	C
0.25747	0.07613	0.06933

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

Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.251	0.081	1.087
C2	0.251	0.081	-1.087
C3	-0.660	0.727	0.000
C4	0.846	-0.868	0.000
C5	-0.842	2.241	0.000
C6	0.251	-2.277	0.000
H7	1.003	0.802	1.467
H8	-0.247	-0.396	1.955
H9	1.003	0.802	-1.467
H10	-0.247	-0.396	-1.955
H11	-1.656	0.237	0.000
H12	1.952	-0.937	0.000
H13	0.140	2.758	0.000
H14	-0.859	-2.249	0.000
H15	-1.402	2.580	-0.896
H16	-1.402	2.580	0.896
H17	0.572	-2.846	-0.897
H18	0.572	-2.846	0.897

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1742	1.5582	1.5608	2.6534	2.5965	1.1088	1.1089	2.7582	3.1196	2.2001	2.2614	2.8910	2.8000	3.5927	3.0021	3.5502	2.9505
C2	2.1742		1.5582	1.5608	2.6534	2.5965	2.7582	3.1196	1.1088	1.1089	2.2001	2.2614	2.8910	2.8000	3.0021	3.5927	2.9505	3.5502
C3	1.5582	1.5582		2.1930	1.5251	3.1385	2.2186	2.2924	2.2186	2.2924	1.1096	3.0971	2.1830	2.9818	2.1881	2.1881	3.8836	3.8836
C4	1.5608	1.5608	2.1930		3.5372	1.5297	2.2281	2.2890	2.2281	2.2890	2.7344	1.1087	3.6933	2.1937	4.2120	4.2120	2.1889	2.1889
C5	2.6534	2.6534	1.5251	3.5372		4.6480	2.7614	3.3366	2.7614	3.3366	2.1628	4.2318	1.1099	4.4894	1.1095	1.1095	5.3549	5.3549
C6	2.5965	2.5965	3.1385	1.5297	4.6480		3.4924	2.7581	3.4924	2.7581	3.1548	2.1658	5.0357	1.1098	5.2079	5.2079	1.1093	1.1093
H7	1.1088	2.7582	2.2186	2.2281	2.7614	3.4924		1.7992	2.9336	3.8353	3.0884	2.4653	2.5923	3.8630	3.8113	3.0448	4.3677	3.7171
H8	1.1089	3.1196	2.2924	2.2890	3.3366	2.7581	1.7992		3.8353	3.9106	2.4917	2.9921	3.7312	2.7618	4.2804	3.3639	3.8474	2.7911
H9	2.7582	1.1088	2.2186	2.2281	2.7614	3.4924	2.9336	3.8353		1.7992	3.0884	2.4653	2.5923	3.8630	3.0448	3.8113	3.7171	4.3677
H10	3.1196	1.1089	2.2924	2.2890	3.3366	2.7581	3.8353	3.9106	1.7992		2.4917	2.9921	3.7312	2.7618	3.3639	4.2804	2.7911	3.8474
H11	2.2001	2.2001	1.1096	2.7344	2.1628	3.1548	3.0884	2.4917	3.0884	2.4917		3.7941	3.0951	2.6100	2.5212	2.5212	3.9073	3.9073
H12	2.2614	2.2614	3.0971	1.1087	4.2318	2.1658	2.4653	2.9921	2.4653	2.9921	3.7941		4.1152	3.1019	4.9421	4.9421	2.5203	2.5203
H13	2.8910	2.8910	2.1830	3.6933	1.1099	5.0357	2.5923	3.7312	2.5923	3.7312	3.0951	4.1152		5.1049	1.7925	1.7925	5.6910	5.6910
H14	2.8000	2.8000	2.9818	2.1937	4.4894	1.1098	3.8630	2.7618	3.8630	2.7618	2.6100	3.1019	5.1049		4.9408	4.9408	1.7908	1.7908
H15	3.5927	3.0021	2.1881	4.2120	1.1095	5.2079	3.8113	4.2804	3.0448	3.3639	2.5212	4.9421	1.7925	4.9408		1.7915	5.7735	6.0453
H16	3.0021	3.5927	2.1881	4.2120	1.1095	5.2079	3.0448	3.3639	3.8113	4.2804	2.5212	4.9421	1.7925	4.9408	1.7915		6.0453	5.7735
H17	3.5502	2.9505	3.8836	2.1889	5.3549	1.1093	4.3677	3.8474	3.7171	2.7911	3.9073	2.5203	5.6910	1.7908	5.7735	6.0453		1.7932
H18	2.9505	3.5502	3.8836	2.1889	5.3549	1.1093	3.7171	2.7911	4.3677	3.8474	3.9073	2.5203	5.6910	1.7908	6.0453	5.7735	1.7932

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	88.480	C1	C3	C5	118.755
C1	C3	H11	109.976	C1	C4	C2	88.294
C1	C4	C6	114.314	C1	C4	H12	114.742
C2	C3	C5	118.755	C2	C3	H11	109.976
C2	C4	C6	114.314	C2	C4	H12	114.742
C3	C1	C4	89.354	C3	C1	H7	111.470
C3	C1	H8	117.534	C3	C2	C4	89.354
C3	C2	H9	111.470	C3	C2	H10	117.534
C3	C5	H13	110.895	C3	C5	H15	111.325
C3	C5	H16	111.325	C4	C1	H7	112.037
C4	C1	H8	117.041	C4	C2	H9	112.037
C4	C2	H10	117.041	C4	C6	H14	111.428
C4	C6	H17	111.083	C4	C6	H18	111.083
C5	C3	H11	109.338	C6	C4	H12	109.302
H7	C1	H8	108.443	H9	C2	H10	108.443
H13	C5	H15	107.727	H13	C5	H16	107.727
H14	C6	H17	107.609	H14	C6	H18	107.609
H15	C5	H16	107.670	H17	C6	H18	107.853

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.075
2	C	0.075
3	C	-0.156
4	C	-0.163
5	C	0.002
6	C	-0.004
7	H	0.006
8	H	0.007
9	H	0.006
10	H	0.007
11	H	-0.004
12	H	-0.016
13	H	0.023
14	H	0.023
15	H	0.030
16	H	0.030
17	H	0.030
18	H	0.030

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

	x	y	z	Total
	-0.038	0.003	0.000	0.038
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.751	0.229	0.000
y	0.229	-40.589	0.000
z	0.000	0.000	-40.570

Traceless
	x	y	z
x	0.828	0.229	0.000
y	0.229	-0.428	0.000
z	0.000	0.000	-0.400

Polar
3z²-r²	-0.800
x²-y²	0.837
xy	0.229
xz	0.000
yz	0.000

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

	x	y	z
x	9.285	-0.644	0.000
y	-0.644	11.353	0.000
z	0.000	0.000	9.671

<r²> (average value of r²) Å²

<r²>	194.337
(<r²>)^1/2	13.940

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C6H12 ((1r,3r)-1,3-dimethylcyclobutane)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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