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 PBE1PBE/Def2TZVPP

	hartrees
Energy at 0K	-216.984004
Energy at 298.15K
HF Energy	-216.984004
Nuclear repulsion energy	116.870721

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 PBE1PBE/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'	3260	3260	3.58	51.82	0.70	0.82
2	A'	3172	3172	3.36	171.05	0.12	0.21
3	A'	3159	3159	8.53	29.49	0.68	0.81
4	A'	3029	3029	33.03	185.77	0.10	0.18
5	A'	1734	1734	6.13	30.91	0.09	0.17
6	A'	1487	1487	6.04	13.59	0.53	0.69
7	A'	1445	1445	7.49	10.18	0.44	0.61
8	A'	1413	1413	9.40	4.77	0.75	0.86
9	A'	1315	1315	0.17	18.01	0.26	0.41
10	A'	1150	1150	61.95	1.72	0.75	0.86
11	A'	1019	1019	33.91	4.99	0.66	0.79
12	A'	923	923	1.18	4.26	0.06	0.11
13	A'	615	615	6.22	1.67	0.72	0.84
14	A'	264	264	2.00	1.27	0.51	0.68
15	A"	3065	3065	21.45	89.19	0.75	0.86
16	A"	1268	1268	0.00	5.81	0.75	0.86
17	A"	1046	1046	12.63	1.35	0.75	0.86
18	A"	1023	1023	6.90	0.03	0.75	0.86
19	A"	963	963	48.96	1.50	0.75	0.86
20	A"	563	563	11.37	3.20	0.75	0.86
21	A"	185	185	2.94	1.85	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16049.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16049.4 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 PBE1PBE/Def2TZVPP

A	B	C
0.58526	0.20086	0.15386

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

Geometric Data calculated at PBE1PBE/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.936	-0.209	0.000
C2	0.000	0.947	0.000
C3	1.320	0.852	0.000
F4	-0.268	-1.413	0.000
H5	1.943	1.736	0.000
H6	1.811	-0.113	0.000
H7	-0.484	1.920	0.000
H8	-1.582	-0.182	0.886
H9	-1.582	-0.182	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4868	2.4927	1.3773	3.4747	2.7491	2.1759	1.0961	1.0961
C2	1.4868		1.3234	2.3748	2.0977	2.0988	1.0872	2.1355	2.1355
C3	2.4927	1.3234		2.7657	1.0824	1.0828	2.0971	3.2050	3.2050
F4	1.3773	2.3748	2.7657		3.8481	2.4521	3.3399	2.0060	2.0060
H5	3.4747	2.0977	1.0824	3.8481		1.8544	2.4348	4.1099	4.1099
H6	2.7491	2.0988	1.0828	2.4521	1.8544		3.0668	3.5073	3.5073
H7	2.1759	1.0872	2.0971	3.3399	2.4348	3.0668		2.5313	2.5313
H8	1.0961	2.1355	3.2050	2.0060	4.1099	3.5073	2.5313		1.7710
H9	1.0961	2.1355	3.2050	2.0060	4.1099	3.5073	2.5313	1.7710

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	124.893	C1	C2	H7	114.523
C2	C1	F4	111.966	C2	C1	H8	110.622
C2	C1	H9	110.622	C2	C3	H5	121.040
C2	C3	H6	121.117	C3	C2	H7	120.584
F4	C1	H8	107.851	F4	C1	H9	107.851
H5	C3	H6	117.844

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.139
2	C	-0.146
3	C	-0.207
4	F	-0.228
5	H	0.098
6	H	0.102
7	H	0.091
8	H	0.076
9	H	0.076

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

	x	y	z	Total
	-0.898	1.439	0.000	1.696
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.242	-0.313	0.000
y	-0.313	-25.271	0.000
z	0.000	0.000	-25.226

Traceless
	x	y	z
x	4.007	-0.313	0.000
y	-0.313	-2.037	0.000
z	0.000	0.000	-1.970

Polar
3z²-r²	-3.939
x²-y²	4.029
xy	-0.313
xz	0.000
yz	0.000

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

	x	y	z
x	7.286	0.336	0.000
y	0.336	5.277	0.000
z	0.000	0.000	4.182

<r²> (average value of r²) Å²

<r²>	79.894
(<r²>)^1/2	8.938

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/Def2TZVPP

	hartrees
Energy at 0K	-216.983375
Energy at 298.15K
HF Energy	-216.983375
Nuclear repulsion energy	114.579610

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 PBE1PBE/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	3243	3243	8.64	60.72	0.59	0.74
2	A	3171	3171	5.16	119.39	0.22	0.37
3	A	3151	3151	7.88	72.55	0.12	0.21
4	A	3098	3098	20.26	68.48	0.69	0.82
5	A	3043	3043	30.89	138.65	0.09	0.16
6	A	1732	1732	0.66	31.48	0.11	0.19
7	A	1497	1497	4.00	4.95	0.61	0.75
8	A	1458	1458	19.92	9.22	0.56	0.72
9	A	1389	1389	11.29	3.96	0.34	0.51
10	A	1315	1315	0.10	13.45	0.34	0.50
11	A	1270	1270	4.15	8.95	0.67	0.80
12	A	1185	1185	2.67	1.13	0.68	0.81
13	A	1070	1070	122.88	4.95	0.60	0.75
14	A	1036	1036	23.21	1.57	0.72	0.84
15	A	994	994	2.67	1.75	0.13	0.23
16	A	976	976	53.52	1.25	0.50	0.66
17	A	932	932	1.90	2.54	0.14	0.25
18	A	662	662	7.90	2.18	0.50	0.67
19	A	438	438	2.48	3.66	0.42	0.59
20	A	330	330	6.67	1.83	0.75	0.85
21	A	116	116	0.94	3.75	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16051.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16051.0 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 PBE1PBE/Def2TZVPP

A	B	C
0.94416	0.14299	0.13841

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

Geometric Data calculated at PBE1PBE/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.427	0.315
C2	0.643	-0.379	0.241
C3	1.794	0.092	-0.212
F4	-1.639	-0.223	-0.341
H5	2.693	-0.512	-0.221
H6	1.880	1.108	-0.586
H7	0.570	-1.401	0.604
H8	-0.922	0.564	1.354
H9	-0.469	1.408	-0.148

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4863	2.4782	1.3872	3.4695	2.7287	2.1908	1.0950	1.0930
C2	1.4863		1.3244	2.3599	2.1058	2.1036	1.0865	2.1399	2.1403
C3	2.4782	1.3244		3.4503	1.0830	1.0851	2.0965	3.1712	2.6188
F4	1.3872	2.3599	3.4503		4.3433	3.7702	2.6756	2.0014	2.0161
H5	3.4695	2.1058	1.0830	4.3433		1.8483	2.4452	4.0877	3.7000
H6	2.7287	2.1036	1.0851	3.7702	1.8483		3.0699	3.4515	2.4088
H7	2.1908	1.0865	2.0965	2.6756	2.4452	3.0699		2.5786	3.0873
H8	1.0950	2.1399	3.1712	2.0014	4.0877	3.4515	2.5786		1.7807
H9	1.0930	2.1403	2.6188	2.0161	3.7000	2.4088	3.0873	1.7807

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	123.592	C1	C2	H7	115.887
C2	C1	F4	110.374	C2	C1	H8	111.086
C2	C1	H9	111.237	C2	C3	H5	121.704
C2	C3	H6	121.316	C3	C2	H7	120.510
F4	C1	H8	106.881	F4	C1	H9	108.171
H5	C3	H6	116.978

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.128
2	C	-0.129
3	C	-0.184
4	F	-0.230
5	H	0.101
6	H	0.083
7	H	0.097
8	H	0.068
9	H	0.065

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

	x	y	z	Total
	1.457	0.711	0.830	1.822
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.622	-1.112	-1.892
y	-1.112	-22.490	-0.999
z	-1.892	-0.999	-24.839

Traceless
	x	y	z
x	-1.958	-1.112	-1.892
y	-1.112	2.741	-0.999
z	-1.892	-0.999	-0.783

Polar
3z²-r²	-1.566
x²-y²	-3.132
xy	-1.112
xz	-1.892
yz	-0.999

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

	x	y	z
x	7.155	0.240	-0.714
y	0.240	5.138	-0.322
z	-0.714	-0.322	4.525

<r²> (average value of r²) Å²

<r²>	88.611
(<r²>)^1/2	9.413

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

using model chemistry: PBE1PBE/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: PBE1PBE/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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