CCCBDB calculation results Page

using model chemistry: PBEPBE/cc-pVTZ

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-pVTZ

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBEPBE/cc-pVTZ

	hartrees
Energy at 0K	-235.582732
Energy at 298.15K	-235.595917
HF Energy	-235.582732
Nuclear repulsion energy	248.756006

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-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3027	3006	110.30
2	A'	3020	2999	14.82
3	A'	3016	2996	28.63
4	A'	2982	2962	16.75
5	A'	2971	2950	8.11
6	A'	2966	2945	8.63
7	A'	2952	2932	25.93
8	A'	2952	2931	34.91
9	A'	1449	1439	10.14
10	A'	1444	1434	3.05
11	A'	1437	1427	1.01
12	A'	1358	1349	7.40
13	A'	1355	1345	2.18
14	A'	1333	1324	0.35
15	A'	1312	1303	10.30
16	A'	1228	1220	4.19
17	A'	1212	1203	0.36
18	A'	1161	1153	0.25
19	A'	1108	1100	0.36
20	A'	1021	1014	0.95
21	A'	931	925	1.13
22	A'	916	910	0.70
23	A'	843	838	0.91
24	A'	784	778	0.97
25	A'	626	622	1.71
26	A'	411	409	0.10
27	A'	314	312	0.11
28	A'	86	86	0.01
29	A"	3023	3002	34.68
30	A"	3020	2999	17.19
31	A"	3018	2998	16.93
32	A"	2968	2947	77.63
33	A"	1445	1435	4.28
34	A"	1443	1433	0.93
35	A"	1416	1406	4.33
36	A"	1241	1233	0.33
37	A"	1227	1218	0.00
38	A"	1179	1171	0.07
39	A"	1105	1097	0.43
40	A"	1092	1085	0.00
41	A"	963	956	3.39
42	A"	885	879	0.00
43	A"	876	870	0.01
44	A"	780	775	0.20
45	A"	364	361	0.00
46	A"	252	250	0.08
47	A"	245	243	0.02
48	A"	229	228	0.02

Unscaled Zero Point Vibrational Energy (zpe) 35492.7 cm^-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 35247.8 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-pVTZ

A	B	C
0.25893	0.07659	0.06981

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

Geometric Data calculated at PBEPBE/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.252	0.082	1.084
C2	0.252	0.082	-1.084
C3	-0.660	0.723	0.000
C4	0.846	-0.865	0.000
C5	-0.847	2.233	0.000
C6	0.252	-2.271	0.000
H7	0.996	0.800	1.459
H8	-0.239	-0.391	1.946
H9	0.996	0.800	-1.459
H10	-0.239	-0.391	-1.946
H11	-1.645	0.234	0.000
H12	1.943	-0.935	0.000
H13	0.126	2.747	0.000
H14	-0.847	-2.241	0.000
H15	-1.403	2.567	-0.888
H16	-1.403	2.567	0.888
H17	0.570	-2.835	-0.889
H18	0.570	-2.835	0.889

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1680	1.5548	1.5575	2.6475	2.5913	1.0994	1.0990	2.7449	3.1055	2.1901	2.2511	2.8790	2.7894	3.5782	2.9920	3.5360	2.9408
C2	2.1680		1.5548	1.5575	2.6475	2.5913	2.7449	3.1055	1.0994	1.0990	2.1901	2.2511	2.8790	2.7894	2.9920	3.5782	2.9408	3.5360
C3	1.5548	1.5548		2.1888	1.5216	3.1303	2.2084	2.2812	2.2084	2.2812	1.0998	3.0857	2.1705	2.9699	2.1775	2.1775	3.8681	3.8681
C4	1.5575	1.5575	2.1888		3.5308	1.5262	2.2187	2.2778	2.2187	2.2778	2.7226	1.0988	3.6828	2.1816	4.1987	4.1987	2.1782	2.1782
C5	2.6475	2.6475	1.5216	3.5308		4.6366	2.7534	3.3228	2.7534	3.3228	2.1525	4.2210	1.1001	4.4739	1.0999	1.0999	5.3369	5.3369
C6	2.5913	2.5913	3.1303	1.5262	4.6366		3.4802	2.7501	3.4802	2.7501	3.1425	2.1550	5.0193	1.1000	5.1903	5.1903	1.0996	1.0996
H7	1.0994	2.7449	2.2084	2.2187	2.7534	3.4802		1.7834	2.9178	3.8124	3.0698	2.4559	2.5839	3.8433	3.7935	3.0343	4.3476	3.7031
H8	1.0990	3.1055	2.2812	2.2778	3.3228	2.7501	1.7834		3.8124	3.8914	2.4803	2.9735	3.7098	2.7527	4.2587	3.3501	3.8293	2.7827
H9	2.7449	1.0994	2.2084	2.2187	2.7534	3.4802	2.9178	3.8124		1.7834	3.0698	2.4559	2.5839	3.8433	3.0343	3.7935	3.7031	4.3476
H10	3.1055	1.0990	2.2812	2.2778	3.3228	2.7501	3.8124	3.8914	1.7834		2.4803	2.9735	3.7098	2.7527	3.3501	4.2587	2.7827	3.8293
H11	2.1901	2.1901	1.0998	2.7226	2.1525	3.1425	3.0698	2.4803	3.0698	2.4803		3.7730	3.0738	2.6001	2.5081	2.5081	3.8878	3.8878
H12	2.2511	2.2511	3.0857	1.0988	4.2210	2.1550	2.4559	2.9735	2.4559	2.9735	3.7730		4.1050	3.0806	4.9240	4.9240	2.5066	2.5066
H13	2.8790	2.8790	2.1705	3.6828	1.1001	5.0193	2.5839	3.7098	2.5839	3.7098	3.0738	4.1050		5.0813	1.7775	1.7775	5.6689	5.6689
H14	2.7894	2.7894	2.9699	2.1816	4.4739	1.1000	3.8433	2.7527	3.8433	2.7527	2.6001	3.0806	5.0813		4.9207	4.9207	1.7759	1.7759
H15	3.5782	2.9920	2.1775	4.1987	1.0999	5.1903	3.7935	4.2587	3.0343	3.3501	2.5081	4.9240	1.7775	4.9207		1.7765	5.7510	6.0194
H16	2.9920	3.5782	2.1775	4.1987	1.0999	5.1903	3.0343	3.3501	3.7935	4.2587	2.5081	4.9240	1.7775	4.9207	1.7765		6.0194	5.7510
H17	3.5360	2.9408	3.8681	2.1782	5.3369	1.0996	4.3476	3.8293	3.7031	2.7827	3.8878	2.5066	5.6689	1.7759	5.7510	6.0194		1.7782
H18	2.9408	3.5360	3.8681	2.1782	5.3369	1.0996	3.7031	2.7827	4.3476	3.8293	3.8878	2.5066	5.6689	1.7759	6.0194	5.7510	1.7782

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	88.408	C1	C3	C5	118.762
C1	C3	H11	109.998	C1	C4	C2	88.211
C1	C4	C6	114.339	C1	C4	H12	114.771
C2	C3	C5	118.762	C2	C3	H11	109.998
C2	C4	C6	114.339	C2	C4	H12	114.771
C3	C1	C4	89.380	C3	C1	H7	111.463
C3	C1	H8	117.515	C3	C2	C4	89.380
C3	C2	H9	111.463	C3	C2	H10	117.515
C3	C5	H13	110.749	C3	C5	H15	111.314
C3	C5	H16	111.314	C4	C1	H7	112.091
C4	C1	H8	117.008	C4	C2	H9	112.091
C4	C2	H10	117.008	C4	C6	H14	111.308
C4	C6	H17	111.056	C4	C6	H18	111.056
C5	C3	H11	109.345	C6	C4	H12	109.277
H7	C1	H8	108.430	H9	C2	H10	108.430
H13	C5	H15	107.792	H13	C5	H16	107.792
H14	C6	H17	107.674	H14	C6	H18	107.674
H15	C5	H16	107.719	H17	C6	H18	107.909

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.131
2	C	-0.131
3	C	-0.031
4	C	-0.039
5	C	-0.291
6	C	-0.289
7	H	0.061
8	H	0.064
9	H	0.061
10	H	0.064
11	H	0.065
12	H	0.066
13	H	0.084
14	H	0.086
15	H	0.091
16	H	0.091
17	H	0.090
18	H	0.090

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

	x	y	z	Total
	-0.020	-0.011	0.000	0.023
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.976	0.297	0.000
y	0.297	-41.145	0.000
z	0.000	0.000	-40.906

Traceless
	x	y	z
x	1.050	0.297	0.000
y	0.297	-0.704	0.000
z	0.000	0.000	-0.345

Polar
3z²-r²	-0.691
x²-y²	1.169
xy	0.297
xz	0.000
yz	0.000

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

	x	y	z
x	9.931	-0.761	0.000
y	-0.761	12.225	0.000
z	0.000	0.000	10.419

<r²> (average value of r²) Å²

<r²>	193.372
(<r²>)^1/2	13.906

	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-pVTZ

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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