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/Def2TZVPP

	hartrees
Energy at 0K	-217.063418
Energy at 298.15K
HF Energy	-216.822109
Nuclear repulsion energy	116.554523

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/Def2TZVPP

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'	3270	3270	4.00	49.89	0.71	0.83
2	A'	3182	3182	3.91	164.46	0.12	0.21
3	A'	3167	3167	9.44	36.00	0.58	0.73
4	A'	3049	3049	33.53	175.21	0.10	0.18
5	A'	1715	1715	4.98	21.72	0.07	0.14
6	A'	1511	1511	3.29	12.93	0.55	0.71
7	A'	1462	1462	5.79	8.79	0.42	0.59
8	A'	1427	1427	11.70	4.42	0.75	0.86
9	A'	1324	1324	0.17	17.91	0.26	0.41
10	A'	1137	1137	48.61	1.61	0.72	0.84
11	A'	1015	1015	42.79	5.00	0.67	0.80
12	A'	915	915	2.34	5.03	0.07	0.12
13	A'	613	613	6.98	1.72	0.73	0.85
14	A'	266	266	2.27	1.22	0.51	0.68
15	A"	3087	3087	22.49	84.06	0.75	0.86
16	A"	1277	1277	0.00	5.79	0.75	0.86
17	A"	1055	1055	12.65	0.89	0.75	0.86
18	A"	1027	1027	10.87	0.10	0.75	0.86
19	A"	962	962	43.95	1.69	0.75	0.86
20	A"	565	565	10.68	3.31	0.75	0.86
21	A"	175	175	2.98	1.87	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16100.8 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16100.8 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/Def2TZVPP

A	B	C
0.58027	0.19996	0.15297

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.206	0.000
C2	0.000	0.951	0.000
C3	1.324	0.852	0.000
F4	-0.267	-1.418	0.000
H5	1.947	1.733	0.000
H6	1.812	-0.111	0.000
H7	-0.480	1.923	0.000
H8	-1.582	-0.184	0.884
H9	-1.582	-0.184	-0.884

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4918	2.5004	1.3877	3.4791	2.7555	2.1786	1.0918	1.0918
C2	1.4918		1.3275	2.3843	2.0980	2.1001	1.0842	2.1387	2.1387
C3	2.5004	1.3275		2.7720	1.0794	1.0794	2.0978	3.2093	3.2093
F4	1.3877	2.3843	2.7720		3.8514	2.4559	3.3483	2.0085	2.0085
H5	3.4791	2.0980	1.0794	3.8514		1.8491	2.4339	4.1123	4.1123
H6	2.7555	2.1001	1.0794	2.4559	1.8491		3.0642	3.5081	3.5081
H7	2.1786	1.0842	2.0978	3.3483	2.4339	3.0642		2.5374	2.5374
H8	1.0918	2.1387	3.2093	2.0085	4.1123	3.5081	2.5374		1.7684
H9	1.0918	2.1387	3.2093	2.0085	4.1123	3.5081	2.5374	1.7684

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	124.871	C1	C2	H7	114.579
C2	C1	F4	111.742	C2	C1	H8	110.791
C2	C1	H9	110.791	C2	C3	H5	120.962
C2	C3	H6	121.172	C3	C2	H7	120.551
F4	C1	H8	107.599	F4	C1	H9	107.599
H5	C3	H6	117.866

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.142
2	C	-0.140
3	C	-0.207
4	F	-0.253
5	H	0.098
6	H	0.107
7	H	0.092
8	H	0.080
9	H	0.080

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

	x	y	z	Total
	-0.898	1.505	0.000	1.752
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.454	-0.326	0.003
y	-0.326	-25.676	-0.009
z	0.003	-0.009	-25.424

Traceless
	x	y	z
x	4.097	-0.326	0.003
y	-0.326	-2.237	-0.009
z	0.003	-0.009	-1.859

Polar
3z²-r²	-3.719
x²-y²	4.223
xy	-0.326
xz	0.003
yz	-0.009

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

	x	y	z
x	7.184	0.294	-0.001
y	0.294	5.254	0.000
z	-0.001	0.000	4.160

<r²> (average value of r²) Å²

<r²>	80.379
(<r²>)^1/2	8.965

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/Def2TZVPP

	hartrees
Energy at 0K	-217.063268
Energy at 298.15K
HF Energy	-216.821831
Nuclear repulsion energy	114.312309

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/Def2TZVPP

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	3253	3253	9.50	59.05	0.59	0.74
2	A	3182	3182	5.70	112.61	0.23	0.37
3	A	3161	3161	8.01	77.82	0.12	0.22
4	A	3117	3117	20.27	66.04	0.72	0.84
5	A	3063	3063	31.63	130.58	0.08	0.15
6	A	1711	1711	0.49	22.98	0.09	0.16
7	A	1520	1520	3.04	4.58	0.64	0.78
8	A	1475	1475	16.68	9.42	0.53	0.69
9	A	1404	1404	13.02	3.49	0.33	0.50
10	A	1326	1326	0.05	13.82	0.32	0.49
11	A	1279	1279	4.21	9.29	0.66	0.80
12	A	1192	1192	2.88	1.20	0.68	0.81
13	A	1041	1041	66.20	2.86	0.57	0.73
14	A	1035	1035	81.61	3.86	0.63	0.77
15	A	996	996	3.36	1.78	0.10	0.19
16	A	975	975	47.80	1.35	0.64	0.78
17	A	938	938	3.60	3.24	0.13	0.23
18	A	665	665	7.20	2.22	0.47	0.64
19	A	437	437	2.17	3.50	0.41	0.58
20	A	336	336	7.38	1.89	0.75	0.86
21	A	115	115	1.02	3.69	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16110.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16110.0 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 B2PLYP/Def2TZVPP

A	B	C
0.92237	0.14260	0.13854

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

Geometric Data calculated at B2PLYP/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.427	0.329
C2	0.646	-0.379	0.253
C3	1.793	0.094	-0.222
F4	-1.637	-0.223	-0.354
H5	2.691	-0.506	-0.236
H6	1.869	1.103	-0.607
H7	0.583	-1.393	0.628
H8	-0.940	0.545	1.360
H9	-0.471	1.409	-0.121

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4896	2.4829	1.3983	3.4712	2.7297	2.1934	1.0907	1.0892
C2	1.4896		1.3289	2.3675	2.1063	2.1047	1.0831	2.1432	2.1414
C3	2.4829	1.3289		3.4475	1.0799	1.0819	2.0977	3.1897	2.6203
F4	1.3983	2.3675	3.4475		4.3386	3.7565	2.6946	2.0047	2.0197
H5	3.4712	2.1063	1.0799	4.3386		1.8442	2.4448	4.1025	3.6984
H6	2.7297	2.1047	1.0819	3.7565	1.8442		3.0671	3.4736	2.4092
H7	2.1934	1.0831	2.0977	2.6946	2.4448	3.0671		2.5712	3.0863
H8	1.0907	2.1432	3.1897	2.0047	4.1025	3.4736	2.5712		1.7779
H9	1.0892	2.1414	2.6203	2.0197	3.6984	2.4092	3.0863	1.7779

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	123.404	C1	C2	H7	116.087
C2	C1	F4	110.092	C2	C1	H8	111.386
C2	C1	H9	111.326	C2	C3	H5	121.610
C2	C3	H6	121.286	C3	C2	H7	120.502
F4	C1	H8	106.649	F4	C1	H9	107.926
H5	C3	H6	117.103

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.133
2	C	-0.120
3	C	-0.187
4	F	-0.254
5	H	0.101
6	H	0.086
7	H	0.099
8	H	0.073
9	H	0.069

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

	x	y	z	Total
	1.525	0.736	0.879	1.908
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.989	-1.142	-1.986
y	-1.142	-22.776	-1.002
z	-1.986	-1.002	-25.017

Traceless
	x	y	z
x	-2.093	-1.142	-1.986
y	-1.142	2.727	-1.002
z	-1.986	-1.002	-0.634

Polar
3z²-r²	-1.269
x²-y²	-3.213
xy	-1.142
xz	-1.986
yz	-1.002

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

	x	y	z
x	7.079	0.250	-0.710
y	0.250	5.096	-0.327
z	-0.710	-0.327	4.530

<r²> (average value of r²) Å²

<r²>	88.943
(<r²>)^1/2	9.431

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

using model chemistry: B2PLYP/Def2TZVPP

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/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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