CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	C1 gauche	¹A

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-215.926433
Energy at 298.15K
HF Energy	-215.926433
Nuclear repulsion energy	117.333631

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3416	3083	9.97	53.27	0.74	0.85
2	A'	3333	3009	8.76	144.48	0.13	0.23
3	A'	3312	2990	15.23	33.69	0.70	0.83
4	A'	3200	2888	51.81	148.51	0.12	0.22
5	A'	1885	1701	2.33	27.07	0.19	0.32
6	A'	1646	1486	1.02	16.86	0.65	0.79
7	A'	1579	1425	17.35	11.57	0.53	0.70
8	A'	1560	1408	14.14	4.83	0.69	0.82
9	A'	1428	1289	0.68	24.34	0.36	0.52
10	A'	1243	1122	64.89	2.18	0.75	0.85
11	A'	1108	1000	38.59	5.43	0.73	0.84
12	A'	974	879	2.43	7.86	0.15	0.27
13	A'	656	592	8.97	1.72	0.72	0.84
14	A'	290	261	2.92	1.16	0.59	0.74
15	A"	3239	2923	55.14	93.39	0.75	0.86
16	A"	1381	1247	0.28	9.79	0.75	0.86
17	A"	1164	1051	17.40	1.80	0.75	0.86
18	A"	1118	1009	6.77	0.00	0.75	0.86
19	A"	1089	983	50.93	1.67	0.75	0.86
20	A"	617	557	7.84	12.33	0.75	0.86
21	A"	180	163	3.81	6.23	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17208.1 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15532.0 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 HF/6-31G**

A	B	C
0.59039	0.20212	0.15488

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

Geometric Data calculated at HF/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.218	0.000
C2	0.000	0.947	0.000
C3	1.313	0.853	0.000
F4	-0.260	-1.404	0.000
H5	1.933	1.731	0.000
H6	1.806	-0.101	0.000
H7	-0.481	1.913	0.000
H8	-1.577	-0.197	0.879
H9	-1.577	-0.197	-0.879

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4971	2.4939	1.3668	3.4715	2.7482	2.1805	1.0856	1.0856
C2	1.4971		1.3159	2.3659	2.0857	2.0883	1.0791	2.1371	2.1371
C3	2.4939	1.3159		2.7512	1.0752	1.0743	2.0833	3.1972	3.1972
F4	1.3668	2.3659	2.7512		3.8264	2.4429	3.3250	1.9908	1.9908
H5	3.4715	2.0857	1.0752	3.8264		1.8368	2.4204	4.0996	4.0996
H6	2.7482	2.0883	1.0743	2.4429	1.8368		3.0476	3.4964	3.4964
H7	2.1805	1.0791	2.0833	3.3250	2.4204	3.0476		2.5350	2.5350
H8	1.0856	2.1371	3.1972	1.9908	4.0996	3.4964	2.5350		1.7572
H9	1.0856	2.1371	3.1972	1.9908	4.0996	3.4964	2.5350	1.7572

picture of Allyl Fluoride state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.766	C1	C2	H7	114.671
C2	C1	F4	111.325	C2	C1	H8	110.670
C2	C1	H9	110.670	C2	C3	H5	121.124
C2	C3	H6	121.458	C3	C2	H7	120.563
F4	C1	H8	107.992	F4	C1	H9	107.992
H5	C3	H6	117.418

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.213
2	C	-0.178
3	C	-0.268
4	F	-0.410
5	H	0.130
6	H	0.151
7	H	0.135
8	H	0.114
9	H	0.114

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

	x	y	z	Total
	-0.884	1.591	0.000	1.820
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.732	-0.334	0.000
y	-0.334	-25.263	0.000
z	0.000	0.000	-24.973

Traceless
	x	y	z
x	4.386	-0.334	0.000
y	-0.334	-2.411	0.000
z	0.000	0.000	-1.976

Polar
3z²-r²	-3.951
x²-y²	4.531
xy	-0.334
xz	0.000
yz	0.000

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

	x	y	z
x	6.534	0.198	0.000
y	0.198	4.293	0.000
z	0.000	0.000	2.833

<r²> (average value of r²) Å²

<r²>	79.294
(<r²>)^1/2	8.905

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/6-31G**

	hartrees
Energy at 0K	-215.925577
Energy at 298.15K
HF Energy	-215.925577
Nuclear repulsion energy	115.015032

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 HF/6-31G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A	3395	3064	18.96	61.80	0.59	0.75
2	A	3333	3008	7.50	112.38	0.27	0.42
3	A	3308	2986	15.36	56.33	0.13	0.23
4	A	3264	2946	38.84	61.83	0.73	0.84
5	A	3211	2898	49.99	113.53	0.13	0.23
6	A	1883	1700	0.40	27.05	0.18	0.31
7	A	1650	1489	0.88	8.15	0.71	0.83
8	A	1597	1441	31.04	10.15	0.58	0.73
9	A	1529	1380	24.10	5.65	0.48	0.65
10	A	1425	1286	0.09	19.18	0.39	0.56
11	A	1383	1249	4.08	14.98	0.73	0.84
12	A	1280	1155	3.20	2.28	0.68	0.81
13	A	1179	1064	147.27	6.13	0.63	0.77
14	A	1141	1030	10.95	2.20	0.71	0.83
15	A	1093	986	48.72	1.35	0.74	0.85
16	A	1072	967	13.12	1.68	0.14	0.24
17	A	1001	904	4.93	4.05	0.16	0.28
18	A	705	636	6.96	8.15	0.66	0.80
19	A	472	426	2.54	4.79	0.49	0.66
20	A	356	321	7.82	3.68	0.75	0.86
21	A	119	108	1.51	7.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17196.3 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15521.4 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 HF/6-31G**

A	B	C
0.97794	0.14336	0.13768

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

Geometric Data calculated at HF/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.610	0.445	0.284
C2	0.642	-0.372	0.229
C3	1.802	0.084	-0.197
F4	-1.640	-0.238	-0.314
H5	2.685	-0.529	-0.187
H6	1.915	1.088	-0.570
H7	0.551	-1.384	0.591
H8	-0.905	0.635	1.311
H9	-0.487	1.393	-0.225

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4961	2.4857	1.3725	3.4687	2.7422	2.1881	1.0849	1.0831
C2	1.4961		1.3169	2.3491	2.0915	2.0955	1.0781	2.1392	2.1439
C3	2.4857	1.3169		3.4583	1.0753	1.0773	2.0824	3.1466	2.6369
F4	1.3725	2.3491	3.4583		4.3368	3.8025	2.6329	1.9854	1.9987
H5	3.4687	2.0915	1.0753	4.3368		1.8313	2.4270	4.0605	3.7094
H6	2.7422	2.0955	1.0773	3.8025	1.8313		3.0521	3.4198	2.4458
H7	2.1881	1.0781	2.0824	2.6329	2.4270	3.0521		2.5911	3.0747
H8	1.0849	2.1392	3.1466	1.9854	4.0605	3.4198	2.5911		1.7636
H9	1.0831	2.1439	2.6369	1.9987	3.7094	2.4458	3.0747	1.7636

picture of Allyl Fluoride state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.048	C1	C2	H7	115.467
C2	C1	F4	109.871	C2	C1	H8	110.946
C2	C1	H9	111.439	C2	C3	H5	121.595
C2	C3	H6	121.827	C3	C2	H7	120.469
F4	C1	H8	107.204	F4	C1	H9	108.385
H5	C3	H6	116.579

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.198
2	C	-0.141
3	C	-0.279
4	F	-0.416
5	H	0.138
6	H	0.129
7	H	0.149
8	H	0.111
9	H	0.111

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

	x	y	z	Total
	1.569	0.852	0.861	1.982
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.634	-1.141	-1.765
y	-1.141	-22.168	-0.944
z	-1.765	-0.944	-24.573

Traceless
	x	y	z
x	-2.264	-1.141	-1.765
y	-1.141	2.935	-0.944
z	-1.765	-0.944	-0.671

Polar
3z²-r²	-1.343
x²-y²	-3.466
xy	-1.141
xz	-1.765
yz	-0.944

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

	x	y	z
x	6.172	0.299	-0.917
y	0.299	4.282	-0.572
z	-0.917	-0.572	3.213

<r²> (average value of r²) Å²

<r²>	88.374
(<r²>)^1/2	9.401

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)

using model chemistry: HF/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

	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 CH2CHCH2F (Allyl Fluoride)

using model chemistry: HF/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂CHCH₂F (Allyl Fluoride)