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 B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-217.054215
Energy at 298.15K
HF Energy	-216.812158
Nuclear repulsion energy	116.647622

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 B2PLYP/cc-pVTZ

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'	3267	3134	4.65	52.68	0.71	0.83
2	A'	3180	3051	4.42	167.39	0.12	0.22
3	A'	3166	3037	9.81	33.81	0.65	0.79
4	A'	3043	2920	35.23	174.60	0.10	0.18
5	A'	1715	1646	4.68	18.12	0.10	0.18
6	A'	1514	1452	2.87	13.51	0.53	0.70
7	A'	1460	1401	6.14	8.49	0.52	0.68
8	A'	1430	1372	11.10	4.19	0.75	0.86
9	A'	1324	1270	0.16	16.98	0.28	0.44
10	A'	1140	1094	49.26	1.75	0.74	0.85
11	A'	1017	976	38.84	4.66	0.69	0.82
12	A'	917	880	1.83	4.52	0.09	0.16
13	A'	613	588	6.57	1.62	0.73	0.85
14	A'	268	257	2.24	1.17	0.52	0.68
15	A"	3081	2956	25.77	86.61	0.75	0.86
16	A"	1278	1226	0.02	5.43	0.75	0.86
17	A"	1057	1014	11.27	0.82	0.75	0.86
18	A"	1029	987	10.74	0.12	0.75	0.86
19	A"	964	925	42.16	1.35	0.75	0.86
20	A"	566	543	10.25	4.71	0.75	0.86
21	A"	179	172	2.66	2.78	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16104.4 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15450.5 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 B2PLYP/cc-pVTZ

A	B	C
0.57995	0.20069	0.15337

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.205	0.000
C2	0.000	0.952	0.000
C3	1.323	0.848	0.000
F4	-0.266	-1.415	0.000
H5	1.950	1.727	0.000
H6	1.806	-0.117	0.000
H7	-0.477	1.925	0.000
H8	-1.583	-0.181	0.884
H9	-1.583	-0.181	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4920	2.4980	1.3856	3.4777	2.7495	2.1801	1.0922	1.0922
C2	1.4920		1.3271	2.3817	2.0980	2.0986	1.0839	2.1379	2.1379
C3	2.4980	1.3271		2.7655	1.0793	1.0793	2.0979	3.2072	3.2072
F4	1.3856	2.3817	2.7655		3.8447	2.4453	3.3464	2.0095	2.0095
H5	3.4777	2.0980	1.0793	3.8447		1.8496	2.4351	4.1111	4.1111
H6	2.7495	2.0986	1.0793	2.4453	1.8496		3.0633	3.5031	3.5031
H7	2.1801	1.0839	2.0979	3.3464	2.4351	3.0633		2.5373	2.5373
H8	1.0922	2.1379	3.2072	2.0095	4.1111	3.5031	2.5373		1.7678
H9	1.0922	2.1379	3.2072	2.0095	4.1111	3.5031	2.5373	1.7678

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	124.674	C1	C2	H7	114.711
C2	C1	F4	111.665	C2	C1	H8	110.693
C2	C1	H9	110.693	C2	C3	H5	121.008
C2	C3	H6	121.064	C3	C2	H7	120.614
F4	C1	H8	107.799	F4	C1	H9	107.799
H5	C3	H6	117.928

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.141
2	C	-0.153
3	C	-0.305
4	F	-0.240
5	H	0.130
6	H	0.145
7	H	0.137
8	H	0.072
9	H	0.072

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

	x	y	z	Total
	-0.891	1.455	0.000	1.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.402	-0.338	0.004
y	-0.338	-25.478	-0.007
z	0.004	-0.007	-25.278

Traceless
	x	y	z
x	3.976	-0.338	0.004
y	-0.338	-2.138	-0.007
z	0.004	-0.007	-1.838

Polar
3z²-r²	-3.676
x²-y²	4.076
xy	-0.338
xz	0.004
yz	-0.007

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

	x	y	z
x	7.062	0.290	-0.001
y	0.290	5.136	0.000
z	-0.001	0.000	3.802

<r²> (average value of r²) Å²

<r²>	80.143
(<r²>)^1/2	8.952

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-217.053648
Energy at 298.15K
HF Energy	-216.811542
Nuclear repulsion energy	114.345225

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 B2PLYP/cc-pVTZ

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	3248	3116	10.61	61.68	0.59	0.74
2	A	3179	3050	5.87	116.05	0.24	0.39
3	A	3158	3030	8.56	77.41	0.12	0.22
4	A	3112	2986	22.19	66.82	0.72	0.84
5	A	3058	2934	33.65	130.35	0.08	0.15
6	A	1712	1642	0.53	18.76	0.12	0.21
7	A	1521	1459	2.57	4.97	0.66	0.80
8	A	1474	1415	17.00	9.07	0.62	0.76
9	A	1406	1349	12.33	3.21	0.36	0.52
10	A	1325	1271	0.07	13.20	0.36	0.52
11	A	1279	1227	4.23	9.42	0.68	0.81
12	A	1191	1143	2.85	1.23	0.69	0.82
13	A	1048	1005	96.32	4.10	0.59	0.74
14	A	1036	994	45.24	2.18	0.71	0.83
15	A	997	957	3.46	1.39	0.12	0.21
16	A	975	935	45.97	1.14	0.62	0.77
17	A	937	899	3.30	2.87	0.15	0.26
18	A	663	636	7.00	2.98	0.52	0.68
19	A	437	419	2.20	3.68	0.44	0.61
20	A	334	321	7.11	2.52	0.75	0.86
21	A	115	111	1.06	4.55	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16102.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 15448.9 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 B2PLYP/cc-pVTZ

A	B	C
0.92827	0.14256	0.13832

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.429	0.324
C2	0.645	-0.378	0.251
C3	1.795	0.093	-0.219
F4	-1.639	-0.225	-0.350
H5	2.691	-0.509	-0.230
H6	1.874	1.101	-0.603
H7	0.578	-1.392	0.625
H8	-0.933	0.558	1.356
H9	-0.470	1.408	-0.134

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4899	2.4836	1.3961	3.4720	2.7309	2.1926	1.0909	1.0894
C2	1.4899		1.3284	2.3665	2.1062	2.1042	1.0830	2.1421	2.1405
C3	2.4836	1.3284		3.4508	1.0799	1.0818	2.0973	3.1845	2.6203
F4	1.3961	2.3665	3.4508		4.3411	3.7633	2.6884	2.0050	2.0199
H5	3.4720	2.1062	1.0799	4.3411		1.8439	2.4449	4.0981	3.6984
H6	2.7309	2.1042	1.0818	3.7633	1.8439		3.0667	3.4663	2.4100
H7	2.1926	1.0830	2.0973	2.6884	2.4449	3.0667		2.5732	3.0848
H8	1.0909	2.1421	3.1845	2.0050	4.0981	3.4663	2.5732		1.7772
H9	1.0894	2.1405	2.6203	2.0199	3.6984	2.4100	3.0848	1.7772

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	123.482	C1	C2	H7	116.002
C2	C1	F4	110.122	C2	C1	H8	111.260
C2	C1	H9	111.221	C2	C3	H5	121.645
C2	C3	H6	121.283	C3	C2	H7	120.508
F4	C1	H8	106.806	F4	C1	H9	108.080
H5	C3	H6	117.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.135
2	C	-0.119
3	C	-0.297
4	F	-0.251
5	H	0.135
6	H	0.128
7	H	0.140
8	H	0.064
9	H	0.063

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

	x	y	z	Total
	1.479	0.719	0.849	1.851
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.828	-1.087	-1.875
y	-1.087	-22.677	-0.957
z	-1.875	-0.957	-24.863

Traceless
	x	y	z
x	-2.059	-1.087	-1.875
y	-1.087	2.669	-0.957
z	-1.875	-0.957	-0.610

Polar
3z²-r²	-1.220
x²-y²	-3.152
xy	-1.087
xz	-1.875
yz	-0.957

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

	x	y	z
x	6.906	0.212	-0.756
y	0.212	4.970	-0.403
z	-0.756	-0.403	4.196

<r²> (average value of r²) Å²

<r²>	88.882
(<r²>)^1/2	9.428

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

using model chemistry: B2PLYP/cc-pVTZ

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: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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