CCCBDB calculation results Page

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G**

Rotational Constants (cm^-1) from geometry optimized at PBE1PBE/6-311G**
See section I.F.4 to change rotational constant units

Geometric Data calculated at PBE1PBE/6-311G**

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (CS)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G**

	hartrees
Energy at 0K	-235.609651
Energy at 298.15K	-235.623055
HF Energy	-235.609651
Nuclear repulsion energy	250.180245

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 PBE1PBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3117	2991	114.06
2	A'	3110	2984	16.53
3	A'	3106	2980	27.79
4	A'	3072	2947	18.79
5	A'	3059	2935	10.52
6	A'	3053	2929	5.34
7	A'	3035	2912	30.48
8	A'	3034	2911	28.38
9	A'	1498	1437	10.96
10	A'	1491	1430	3.32
11	A'	1487	1426	2.70
12	A'	1407	1350	9.85
13	A'	1406	1349	5.14
14	A'	1379	1323	0.29
15	A'	1363	1308	8.01
16	A'	1278	1226	4.44
17	A'	1254	1203	0.54
18	A'	1201	1152	0.25
19	A'	1151	1104	0.22
20	A'	1057	1014	0.25
21	A'	961	922	1.12
22	A'	951	913	0.87
23	A'	873	838	1.27
24	A'	816	783	1.37
25	A'	649	623	1.82
26	A'	425	408	0.13
27	A'	326	313	0.11
28	A'	97	93	0.01
29	A"	3114	2987	36.43
30	A"	3111	2985	26.45
31	A"	3108	2982	9.83
32	A"	3052	2928	71.62
33	A"	1492	1432	5.83
34	A"	1491	1430	0.28
35	A"	1463	1404	6.77
36	A"	1292	1239	0.24
37	A"	1271	1220	0.00
38	A"	1228	1178	0.08
39	A"	1144	1098	0.61
40	A"	1132	1086	0.07
41	A"	996	956	4.20
42	A"	922	884	0.00
43	A"	912	875	0.00
44	A"	806	773	0.25
45	A"	374	359	0.01
46	A"	261	250	0.12
47	A"	253	243	0.00
48	A"	234	225	0.05

Unscaled Zero Point Vibrational Energy (zpe) 36657.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 35169.0 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 PBE1PBE/6-311G**

A	B	C
0.26002	0.07761	0.07090

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

Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.256	0.085	1.078
C2	0.256	0.085	-1.078
C3	-0.660	0.710	0.000
C4	0.850	-0.854	0.000
C5	-0.861	2.211	0.000
C6	0.256	-2.252	0.000
H7	0.993	0.807	1.445
H8	-0.227	-0.388	1.938
H9	0.993	0.807	-1.445
H10	-0.227	-0.388	-1.938
H11	-1.634	0.210	0.000
H12	1.942	-0.922	0.000
H13	0.103	2.732	0.000
H14	-0.839	-2.219	0.000
H15	-1.418	2.536	-0.885
H16	-1.418	2.536	0.885
H17	0.573	-2.813	-0.886
H18	0.573	-2.813	0.886

Atom - Atom Distances (Å)

	C1	C2	C3	C4	C5	C6	H7	H8	H9	H10	H11	H12	H13	H14	H15	H16	H17	H18
C1		2.1558	1.5461	1.5485	2.6321	2.5744	1.0947	1.0942	2.7257	3.0909	2.1794	2.2400	2.8614	2.7694	3.5582	2.9742	3.5150	2.9217
C2	2.1558		1.5461	1.5485	2.6321	2.5744	2.7257	3.0909	1.0947	1.0942	2.1794	2.2400	2.8614	2.7694	2.9742	3.5582	2.9217	3.5150
C3	1.5461	1.5461		2.1740	1.5146	3.1008	2.1976	2.2690	2.1976	2.2690	1.0951	3.0707	2.1605	2.9342	2.1663	2.1663	3.8357	3.8357
C4	1.5485	1.5485	2.1740		3.5107	1.5188	2.2066	2.2658	2.2066	2.2658	2.7024	1.0940	3.6630	2.1707	4.1741	4.1741	2.1670	2.1670
C5	2.6321	2.6321	1.5146	3.5107		4.6013	2.7383	3.3033	2.7383	3.3033	2.1451	4.2035	1.0953	4.4300	1.0950	1.0950	5.2989	5.2989
C6	2.5744	2.5744	3.1008	1.5188	4.6013		3.4627	2.7326	3.4627	2.7326	3.1044	2.1475	4.9864	1.0953	5.1495	5.1495	1.0947	1.0947
H7	1.0947	2.7257	2.1976	2.2066	2.7383	3.4627		1.7771	2.8905	3.7898	3.0571	2.4446	2.5664	3.8206	3.7727	3.0196	4.3255	3.6865
H8	1.0942	3.0909	2.2690	2.2658	3.3033	2.7326	1.7771		3.7898	3.8762	2.4684	2.9572	3.6871	2.7355	4.2352	3.3282	3.8071	2.7619
H9	2.7257	1.0947	2.1976	2.2066	2.7383	3.4627	2.8905	3.7898		1.7771	3.0571	2.4446	2.5664	3.8206	3.0196	3.7727	3.6865	4.3255
H10	3.0909	1.0942	2.2690	2.2658	3.3033	2.7326	3.7898	3.8762	1.7771		2.4684	2.9572	3.6871	2.7355	3.3282	4.2352	2.7619	3.8071
H11	2.1794	2.1794	1.0951	2.7024	2.1451	3.1044	3.0571	2.4684	3.0571	2.4684		3.7506	3.0617	2.5558	2.4980	2.4980	3.8460	3.8460
H12	2.2400	2.2400	3.0707	1.0940	4.2035	2.1475	2.4446	2.9572	2.4446	2.9572	3.7506		4.0900	3.0680	4.9018	4.9018	2.4969	2.4969
H13	2.8614	2.8614	2.1605	3.6630	1.0953	4.9864	2.5664	3.6871	2.5664	3.6871	3.0617	4.0900		5.0390	1.7703	1.7703	5.6342	5.6342
H14	2.7694	2.7694	2.9342	2.1707	4.4300	1.0953	3.8206	2.7355	3.8206	2.7355	2.5558	3.0680	5.0390		4.8712	4.8712	1.7689	1.7689
H15	3.5582	2.9742	2.1663	4.1741	1.0950	5.1495	3.7727	4.2352	3.0196	3.3282	2.4980	4.9018	1.7703	4.8712		1.7697	5.7073	5.9757
H16	2.9742	3.5582	2.1663	4.1741	1.0950	5.1495	3.0196	3.3282	3.7727	4.2352	2.4980	4.9018	1.7703	4.8712	1.7697		5.9757	5.7073
H17	3.5150	2.9217	3.8357	2.1670	5.2989	1.0947	4.3255	3.8071	3.6865	2.7619	3.8460	2.4969	5.6342	1.7689	5.7073	5.9757		1.7713
H18	2.9217	3.5150	3.8357	2.1670	5.2989	1.0947	3.6865	2.7619	4.3255	3.8071	3.8460	2.4969	5.6342	1.7689	5.9757	5.7073	1.7713

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	88.400	C1	C3	C5	118.628
C1	C3	H11	110.032	C1	C4	C2	88.227
C1	C4	C6	114.133	C1	C4	H12	114.835
C2	C3	C5	118.628	C2	C3	H11	110.032
C2	C4	C6	114.133	C2	C4	H12	114.835
C3	C1	C4	89.256	C3	C1	H7	111.500
C3	C1	H8	117.469	C3	C2	C4	89.256
C3	C2	H9	111.500	C3	C2	H10	117.469
C3	C5	H13	110.730	C3	C5	H15	111.215
C3	C5	H16	111.215	C4	C1	H7	112.050
C4	C1	H8	117.006	C4	C2	H9	112.050
C4	C2	H10	117.006	C4	C6	H14	111.242
C4	C6	H17	110.982	C4	C6	H18	110.982
C5	C3	H11	109.519	C6	C4	H12	109.484
H7	C1	H8	108.561	H9	C2	H10	108.561
H13	C5	H15	107.853	H13	C5	H16	107.853
H14	C6	H17	107.740	H14	C6	H18	107.740
H15	C5	H16	107.825	H17	C6	H18	108.004

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)

Number	Element	Mulliken
1	C	-0.171
2	C	-0.171
3	C	-0.267
4	C	-0.268
5	C	-0.287
6	C	-0.296
7	H	0.122
8	H	0.122
9	H	0.122
10	H	0.122
11	H	0.133
12	H	0.124
13	H	0.111
14	H	0.113
15	H	0.121
16	H	0.121
17	H	0.123
18	H	0.123

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

	x	y	z	Total
	-0.020	-0.005	0.000	0.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-39.568	0.341	0.000
y	0.341	-40.610	0.000
z	0.000	0.000	-40.411

Traceless
	x	y	z
x	0.942	0.341	0.000
y	0.341	-0.621	0.000
z	0.000	0.000	-0.322

Polar
3z²-r²	-0.643
x²-y²	1.042
xy	0.341
xz	0.000
yz	0.000

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

	x	y	z
x	9.182	-0.686	0.000
y	-0.686	11.058	0.000
z	0.000	0.000	9.580

<r²> (average value of r²) Å²

<r²>	190.875
(<r²>)^1/2	13.816

	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: PBE1PBE/6-311G**

States and conformations

Conformer 1 (C2H)

Conformer 2 (CS)

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