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 B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-217.139298
Energy at 298.15K
HF Energy	-217.139298
Nuclear repulsion energy	116.350392

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 B3LYPultrafine/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'	3261	3133	7.57	53.20	0.73	0.84
2	A'	3174	3049	4.76	138.58	0.12	0.21
3	A'	3155	3031	12.53	43.96	0.54	0.70
4	A'	3009	2891	44.95	160.50	0.11	0.20
5	A'	1736	1668	3.63	15.18	0.14	0.24
6	A'	1515	1455	2.70	19.01	0.61	0.76
7	A'	1452	1395	6.35	14.27	0.49	0.66
8	A'	1427	1371	16.87	11.42	0.69	0.81
9	A'	1319	1268	0.39	18.74	0.40	0.57
10	A'	1141	1096	46.58	1.93	0.73	0.84
11	A'	1018	978	33.64	5.40	0.74	0.85
12	A'	915	879	1.30	4.14	0.15	0.27
13	A'	609	585	4.97	1.60	0.72	0.84
14	A'	270	259	2.33	0.95	0.53	0.69
15	A"	3041	2922	44.07	100.36	0.75	0.86
16	A"	1262	1212	0.02	11.26	0.75	0.86
17	A"	1052	1011	9.52	0.50	0.75	0.86
18	A"	1028	988	9.81	0.01	0.75	0.86
19	A"	950	913	35.72	0.35	0.75	0.86
20	A"	563	541	7.55	12.00	0.75	0.86
21	A"	178	171	2.69	5.76	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16036.1 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 15407.5 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 B3LYPultrafine/6-31G**

A	B	C
0.57361	0.20085	0.15304

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.205	0.000
C2	0.000	0.957	0.000
C3	1.326	0.842	0.000
F4	-0.265	-1.414	0.000
H5	1.970	1.715	0.000
H6	1.799	-0.134	0.000
H7	-0.478	1.936	0.000
H8	-1.596	-0.175	0.886
H9	-1.596	-0.175	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4981	2.5008	1.3873	3.4907	2.7455	2.1921	1.1000	1.1000
C2	1.4981		1.3306	2.3859	2.1105	2.1040	1.0896	2.1482	2.1482
C3	2.5008	1.3306		2.7604	1.0849	1.0847	2.1093	3.2182	3.2182
F4	1.3873	2.3859	2.7604		3.8451	2.4288	3.3573	2.0231	2.0231
H5	3.4907	2.1105	1.0849	3.8451		1.8568	2.4572	4.1320	4.1320
H6	2.7455	2.1040	1.0847	2.4288	1.8568		3.0772	3.5093	3.5093
H7	2.1921	1.0896	2.1093	3.3573	2.4572	3.0772		2.5486	2.5486
H8	1.1000	2.1482	3.2182	2.0231	4.1320	3.5093	2.5486		1.7726
H9	1.1000	2.1482	3.2182	2.0231	4.1320	3.5093	2.5486	1.7726

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	124.169	C1	C2	H7	114.883
C2	C1	F4	111.497	C2	C1	H8	110.618
C2	C1	H9	110.618	C2	C3	H5	121.457
C2	C3	H6	120.842	C3	C2	H7	120.948
F4	C1	H8	108.301	F4	C1	H9	108.301
H5	C3	H6	117.701

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.117
2	C	-0.091
3	C	-0.224
4	F	-0.315
5	H	0.100
6	H	0.115
7	H	0.091
8	H	0.103
9	H	0.103

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

	x	y	z	Total
	-0.834	1.356	0.000	1.592
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.978	-0.339	0.000
y	-0.339	-24.712	0.000
z	0.000	0.000	-24.653

Traceless
	x	y	z
x	3.705	-0.339	0.000
y	-0.339	-1.897	0.000
z	0.000	0.000	-1.808

Polar
3z²-r²	-3.616
x²-y²	3.734
xy	-0.339
xz	0.000
yz	0.000

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

	x	y	z
x	6.632	0.268	0.000
y	0.268	4.633	0.000
z	0.000	0.000	2.930

<r²> (average value of r²) Å²

<r²>	79.963
(<r²>)^1/2	8.942

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G**

	hartrees
Energy at 0K	-217.138017
Energy at 298.15K
HF Energy	-217.138017
Nuclear repulsion energy	113.885955

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 B3LYPultrafine/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	3240	3113	14.72	63.27	0.61	0.76
2	A	3167	3043	7.01	119.58	0.24	0.39
3	A	3151	3028	10.80	55.99	0.12	0.21
4	A	3075	2955	35.11	64.81	0.69	0.82
5	A	3022	2904	43.20	122.09	0.13	0.23
6	A	1734	1666	0.43	15.50	0.14	0.24
7	A	1518	1458	0.54	10.73	0.67	0.80
8	A	1474	1416	18.28	12.50	0.52	0.69
9	A	1406	1351	20.11	5.83	0.68	0.81
10	A	1319	1267	0.17	15.23	0.47	0.64
11	A	1267	1217	3.73	15.42	0.73	0.84
12	A	1185	1138	1.85	2.07	0.71	0.83
13	A	1065	1024	101.71	5.69	0.52	0.69
14	A	1037	996	26.15	1.06	0.69	0.82
15	A	992	953	2.57	1.03	0.21	0.35
16	A	962	924	38.66	0.39	0.42	0.59
17	A	932	895	3.07	2.75	0.19	0.32
18	A	651	626	5.84	7.12	0.69	0.81
19	A	438	420	2.11	4.66	0.51	0.68
20	A	324	311	6.25	4.22	0.75	0.86
21	A	115	111	0.97	6.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16036.2 cm^-1
Scaled (by 0.9608) Zero Point Vibrational Energy (zpe) 15407.6 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 B3LYPultrafine/6-31G**

A	B	C
0.95168	0.14080	0.13561

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

Geometric Data calculated at B3LYPultrafine/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.445	0.295
C2	0.644	-0.374	0.237
C3	1.814	0.082	-0.206
F4	-1.657	-0.236	-0.324
H5	2.709	-0.533	-0.196
H6	1.923	1.093	-0.590
H7	0.553	-1.392	0.613
H8	-0.906	0.630	1.336
H9	-0.471	1.412	-0.204

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4965	2.4989	1.3960	3.4917	2.7580	2.1961	1.0989	1.0967
C2	1.4965		1.3317	2.3728	2.1157	2.1154	1.0889	2.1488	2.1511
C3	2.4989	1.3317		3.4879	1.0856	1.0875	2.1055	3.1741	2.6436
F4	1.3960	2.3728	3.4879		4.3778	3.8285	2.6650	2.0174	2.0342
H5	3.4917	2.1157	1.0856	4.3778		1.8485	2.4574	4.0946	3.7269
H6	2.7580	2.1154	1.0875	3.8285	1.8485		3.0826	3.4537	2.4456
H7	2.1961	1.0889	2.1055	2.6650	2.4574	3.0826		2.5963	3.0950
H8	1.0989	2.1488	3.1741	2.0174	4.0946	3.4537	2.5963		1.7811
H9	1.0967	2.1511	2.6436	2.0342	3.7269	2.4456	3.0950	1.7811

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	124.050	C1	C2	H7	115.392
C2	C1	F4	110.184	C2	C1	H8	110.841
C2	C1	H9	111.164	C2	C3	H5	121.813
C2	C3	H6	121.620	C3	C2	H7	120.540
F4	C1	H8	107.319	F4	C1	H9	108.792
H5	C3	H6	116.566

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.108
2	C	-0.058
3	C	-0.233
4	F	-0.323
5	H	0.109
6	H	0.101
7	H	0.103
8	H	0.099
9	H	0.094

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

	x	y	z	Total
	1.386	0.690	0.770	1.729
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.116	-0.998	-1.528
y	-0.998	-22.170	-0.831
z	-1.528	-0.831	-24.255

Traceless
	x	y	z
x	-1.904	-0.998	-1.528
y	-0.998	2.516	-0.831
z	-1.528	-0.831	-0.612

Polar
3z²-r²	-1.225
x²-y²	-2.946
xy	-0.998
xz	-1.528
yz	-0.831

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

	x	y	z
x	6.393	0.160	-0.878
y	0.160	4.495	-0.562
z	-0.878	-0.562	3.342

<r²> (average value of r²) Å²

<r²>	89.467
(<r²>)^1/2	9.459

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

using model chemistry: B3LYPultrafine/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: B3LYPultrafine/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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