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	-217.131503
Energy at 298.15K
HF Energy	-217.131503
Nuclear repulsion energy	116.290887

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'	3262	3125	8.62	52.73	0.73	0.85
2	A'	3181	3047	5.02	129.66	0.12	0.21
3	A'	3158	3025	14.45	51.61	0.47	0.64
4	A'	3017	2890	46.53	157.24	0.12	0.21
5	A'	1740	1667	3.48	14.30	0.13	0.24
6	A'	1532	1468	2.18	20.36	0.60	0.75
7	A'	1464	1402	5.59	13.58	0.48	0.65
8	A'	1439	1378	19.89	12.52	0.68	0.81
9	A'	1327	1271	0.34	18.27	0.40	0.57
10	A'	1143	1095	44.65	2.00	0.72	0.84
11	A'	1022	979	35.57	5.31	0.74	0.85
12	A'	916	878	1.43	4.13	0.16	0.27
13	A'	609	584	4.91	1.62	0.72	0.84
14	A'	271	260	2.27	0.93	0.53	0.69
15	A"	3047	2919	46.58	100.76	0.75	0.86
16	A"	1267	1213	0.01	11.72	0.75	0.86
17	A"	1058	1014	8.96	0.46	0.75	0.86
18	A"	1029	986	11.32	0.02	0.75	0.86
19	A"	948	909	37.06	0.42	0.75	0.86
20	A"	562	539	7.76	12.21	0.75	0.86
21	A"	176	168	2.71	5.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16084.2 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 15408.7 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
0.57383	0.20041	0.15280

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	-0.946	-0.206	0.000
C2	0.000	0.957	0.000
C3	1.326	0.844	0.000
F4	-0.265	-1.415	0.000
H5	1.969	1.719	0.000
H6	1.805	-0.130	0.000
H7	-0.479	1.936	0.000
H8	-1.596	-0.178	0.887
H9	-1.596	-0.178	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4988	2.5031	1.3872	3.4934	2.7521	2.1924	1.1002	1.1002
C2	1.4988		1.3312	2.3867	2.1118	2.1071	1.0903	2.1498	2.1498
C3	2.5031	1.3312		2.7638	1.0858	1.0854	2.1101	3.2207	3.2207
F4	1.3872	2.3867	2.7638		3.8494	2.4373	3.3580	2.0219	2.0219
H5	3.4934	2.1118	1.0858	3.8494		1.8562	2.4581	4.1350	4.1350
H6	2.7521	2.1071	1.0854	2.4373	1.8562		3.0801	3.5156	3.5156
H7	2.1924	1.0903	2.1101	3.3580	2.4581	3.0801		2.5501	2.5501
H8	1.1002	2.1498	3.2207	2.0219	4.1350	3.5156	2.5501		1.7737
H9	1.1002	2.1498	3.2207	2.0219	4.1350	3.5156	2.5501	1.7737

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	124.267	C1	C2	H7	114.811
C2	C1	F4	111.520	C2	C1	H8	110.680
C2	C1	H9	110.680	C2	C3	H5	121.457
C2	C3	H6	121.037	C3	C2	H7	120.922
F4	C1	H8	108.196	F4	C1	H9	108.196
H5	C3	H6	117.506

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.024
2	C	-0.114
3	C	-0.322
4	F	-0.309
5	H	0.143
6	H	0.159
7	H	0.133
8	H	0.143
9	H	0.143

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

	x	y	z	Total
	-0.827	1.371	0.000	1.601
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.954	-0.348	0.000
y	-0.348	-24.707	0.000
z	0.000	0.000	-24.685

Traceless
	x	y	z
x	3.742	-0.348	0.000
y	-0.348	-1.887	0.000
z	0.000	0.000	-1.854

Polar
3z²-r²	-3.709
x²-y²	3.753
xy	-0.348
xz	0.000
yz	0.000

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

	x	y	z
x	6.572	0.266	0.000
y	0.266	4.576	0.000
z	0.000	0.000	2.874

<r²> (average value of r²) Å²

<r²>	80.067
(<r²>)^1/2	8.948

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYPultrafine/6-31G*

	hartrees
Energy at 0K	-217.130354
Energy at 298.15K
HF Energy	-217.130354
Nuclear repulsion energy	113.858730

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	3241	3105	16.14	63.57	0.60	0.75
2	A	3171	3038	6.83	124.76	0.23	0.38
3	A	3158	3025	13.14	47.94	0.13	0.23
4	A	3083	2953	36.69	65.09	0.69	0.82
5	A	3032	2904	44.69	119.97	0.14	0.24
6	A	1738	1665	0.40	14.93	0.14	0.24
7	A	1535	1471	0.43	11.04	0.67	0.80
8	A	1484	1422	18.50	12.64	0.52	0.68
9	A	1417	1357	22.42	6.04	0.68	0.81
10	A	1327	1271	0.18	15.19	0.48	0.64
11	A	1273	1219	3.70	15.97	0.73	0.84
12	A	1191	1141	1.83	2.04	0.72	0.84
13	A	1065	1020	101.41	5.76	0.52	0.68
14	A	1038	994	27.57	1.12	0.68	0.81
15	A	996	955	2.74	0.93	0.21	0.35
16	A	960	920	39.75	0.44	0.46	0.63
17	A	935	896	3.22	2.78	0.19	0.32
18	A	652	625	5.96	7.20	0.69	0.82
19	A	437	419	2.14	4.64	0.52	0.68
20	A	324	310	6.32	4.30	0.75	0.86
21	A	116	111	0.97	6.59	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16085.8 cm^-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 15410.2 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
0.94902	0.14079	0.13565

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	-0.608	0.445	0.296
C2	0.644	-0.374	0.239
C3	1.814	0.082	-0.206
F4	-1.656	-0.236	-0.326
H5	2.710	-0.533	-0.199
H6	1.924	1.094	-0.592
H7	0.553	-1.392	0.615
H8	-0.911	0.628	1.337
H9	-0.473	1.412	-0.202

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4970	2.5000	1.3961	3.4939	2.7606	2.1965	1.0991	1.0969
C2	1.4970		1.3323	2.3726	2.1174	2.1173	1.0895	2.1510	2.1524
C3	2.5000	1.3323		3.4868	1.0864	1.0883	2.1069	3.1788	2.6456
F4	1.3961	2.3726	3.4868		4.3776	3.8284	2.6653	2.0162	2.0332
H5	3.4939	2.1174	1.0864	4.3776		1.8487	2.4601	4.1006	3.7298
H6	2.7606	2.1173	1.0883	3.8284	1.8487		3.0851	3.4605	2.4490
H7	2.1965	1.0895	2.1069	2.6653	2.4601	3.0851		2.5971	3.0964
H8	1.0991	2.1510	3.1788	2.0162	4.1006	3.4605	2.5971		1.7821
H9	1.0969	2.1524	2.6456	2.0332	3.7298	2.4490	3.0964	1.7821

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	124.061	C1	C2	H7	115.349
C2	C1	F4	110.138	C2	C1	H8	110.972
C2	C1	H9	111.220	C2	C3	H5	121.863
C2	C3	H6	121.690	C3	C2	H7	120.575
F4	C1	H8	107.212	F4	C1	H9	108.693
H5	C3	H6	116.446

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.014
2	C	-0.081
3	C	-0.330
4	F	-0.318
5	H	0.151
6	H	0.144
7	H	0.145
8	H	0.139
9	H	0.136

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

	x	y	z	Total
	1.397	0.687	0.777	1.740
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.104	-0.997	-1.547
y	-0.997	-22.161	-0.855
z	-1.547	-0.855	-24.275

Traceless
	x	y	z
x	-1.886	-0.997	-1.547
y	-0.997	2.529	-0.855
z	-1.547	-0.855	-0.643

Polar
3z²-r²	-1.286
x²-y²	-2.943
xy	-0.997
xz	-1.547
yz	-0.855

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

	x	y	z
x	6.331	0.161	-0.884
y	0.161	4.442	-0.566
z	-0.884	-0.566	3.286

<r²> (average value of r²) Å²

<r²>	89.485
(<r²>)^1/2	9.460

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)