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 PBEPBE/TZVP

	hartrees
Energy at 0K	-216.960301
Energy at 298.15K
HF Energy	-216.960301
Nuclear repulsion energy	115.665198

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 PBEPBE/TZVP

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'	3175	3139	4.31	56.39	0.70	0.83
2	A'	3088	3054	2.84	153.74	0.12	0.22
3	A'	3069	3035	10.84	61.14	0.39	0.57
4	A'	2937	2904	35.08	204.77	0.11	0.19
5	A'	1669	1650	6.39	26.72	0.09	0.16
6	A'	1439	1423	7.27	15.67	0.57	0.72
7	A'	1399	1384	4.62	13.19	0.44	0.61
8	A'	1360	1345	10.69	13.91	0.67	0.80
9	A'	1277	1263	0.09	17.38	0.28	0.44
10	A'	1089	1076	42.49	1.88	0.75	0.86
11	A'	974	963	50.60	5.27	0.69	0.82
12	A'	888	878	3.25	3.25	0.10	0.17
13	A'	595	588	5.52	2.05	0.74	0.85
14	A'	254	251	2.17	1.46	0.53	0.70
15	A"	2970	2937	24.49	102.85	0.75	0.86
16	A"	1214	1200	0.35	9.96	0.75	0.86
17	A"	1001	990	11.81	0.94	0.75	0.86
18	A"	985	974	11.97	0.06	0.75	0.86
19	A"	912	901	47.05	0.86	0.75	0.86
20	A"	539	533	12.28	5.22	0.75	0.86
21	A"	170	168	3.08	2.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15501.7 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 15328.1 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 PBEPBE/TZVP

A	B	C
0.57391	0.19636	0.15050

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.206	0.000
C2	0.000	0.954	0.000
C3	1.331	0.864	0.000
F4	-0.271	-1.434	0.000
H5	1.957	1.757	0.000
H6	1.832	-0.105	0.000
H7	-0.494	1.933	0.000
H8	-1.594	-0.179	0.893
H9	-1.594	-0.179	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4946	2.5129	1.4000	3.5017	2.7761	2.1848	1.1055	1.1055
C2	1.4946		1.3343	2.4040	2.1156	2.1161	1.0962	2.1495	2.1495
C3	2.5129	1.3343		2.8021	1.0905	1.0910	2.1152	3.2311	3.2311
F4	1.4000	2.4040	2.8021		3.8926	2.4879	3.3744	2.0305	2.0305
H5	3.5017	2.1156	1.0905	3.8926		1.8666	2.4578	4.1416	4.1416
H6	2.7761	2.1161	1.0910	2.4879	1.8666		3.0925	3.5406	3.5406
H7	2.1848	1.0962	2.1152	3.3744	2.4578	3.0925		2.5423	2.5423
H8	1.1055	2.1495	3.2311	2.0305	4.1416	3.5406	2.5423		1.7859
H9	1.1055	2.1495	3.2311	2.0305	4.1416	3.5406	2.5423	1.7859

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	125.229	C1	C2	H7	114.103
C2	C1	F4	112.258	C2	C1	H8	110.633
C2	C1	H9	110.633	C2	C3	H5	121.166
C2	C3	H6	121.172	C3	C2	H7	120.668
F4	C1	H8	107.691	F4	C1	H9	107.691
H5	C3	H6	117.662

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.034
2	C	-0.126
3	C	-0.252
4	F	-0.216
5	H	0.117
6	H	0.136
7	H	0.129
8	H	0.123
9	H	0.123

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

	x	y	z	Total
	-0.928	1.533	0.000	1.792
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.468	-0.325	0.000
y	-0.325	-25.657	0.000
z	0.000	0.000	-25.524

Traceless
	x	y	z
x	4.122	-0.325	0.000
y	-0.325	-2.161	0.000
z	0.000	0.000	-1.961

Polar
3z²-r²	-3.922
x²-y²	4.189
xy	-0.325
xz	0.000
yz	0.000

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

	x	y	z
x	7.475	0.354	0.000
y	0.354	5.291	0.000
z	0.000	0.000	4.036

<r²> (average value of r²) Å²

<r²>	81.469
(<r²>)^1/2	9.026

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBE/TZVP

	hartrees
Energy at 0K	-216.960052
Energy at 298.15K
HF Energy	-216.960052
Nuclear repulsion energy	113.425985

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 PBEPBE/TZVP

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	3157	3121	10.41	67.54	0.59	0.74
2	A	3084	3050	6.61	125.24	0.24	0.39
3	A	3068	3033	8.93	80.97	0.13	0.23
4	A	3007	2974	23.35	77.80	0.69	0.82
5	A	2953	2920	33.91	149.56	0.09	0.17
6	A	1664	1645	0.58	28.05	0.11	0.19
7	A	1446	1430	3.49	7.37	0.59	0.74
8	A	1414	1398	16.68	11.77	0.54	0.70
9	A	1346	1331	11.57	5.68	0.53	0.70
10	A	1278	1264	0.10	13.12	0.37	0.54
11	A	1222	1208	3.79	12.91	0.68	0.81
12	A	1146	1134	1.86	1.19	0.74	0.85
13	A	998	986	9.98	0.48	0.73	0.84
14	A	980	969	137.31	7.45	0.57	0.72
15	A	957	947	4.17	1.42	0.11	0.20
16	A	929	919	53.32	0.65	0.55	0.71
17	A	902	892	4.06	2.78	0.19	0.31
18	A	642	634	7.38	2.98	0.59	0.75
19	A	423	418	2.58	4.25	0.47	0.64
20	A	321	318	7.01	2.75	0.75	0.86
21	A	114	112	0.91	4.46	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15525.5 cm^-1
Scaled (by 0.9888) Zero Point Vibrational Energy (zpe) 15351.6 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 PBEPBE/TZVP

A	B	C
0.91420	0.14029	0.13629

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

Geometric Data calculated at PBEPBE/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.428	0.330
C2	0.650	-0.379	0.252
C3	1.806	0.092	-0.223
F4	-1.655	-0.223	-0.355
H5	2.713	-0.516	-0.233
H6	1.892	1.110	-0.612
H7	0.580	-1.404	0.631
H8	-0.936	0.548	1.376
H9	-0.469	1.424	-0.123

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4927	2.4954	1.4133	3.4938	2.7532	2.2013	1.1040	1.1020
C2	1.4927		1.3359	2.3878	2.1236	2.1227	1.0949	2.1532	2.1543
C3	2.4954	1.3359		3.4779	1.0913	1.0935	2.1141	3.2068	2.6385
F4	1.4133	2.3878	3.4779		4.3788	3.7975	2.7122	2.0264	2.0428
H5	3.4938	2.1236	1.0913	4.3788		1.8606	2.4665	4.1270	3.7280
H6	2.7532	2.1227	1.0935	3.7975	1.8606		3.0960	3.5022	2.4313
H7	2.2013	1.0949	2.1141	2.7122	2.4665	3.0960		2.5807	3.1083
H8	1.1040	2.1532	3.2068	2.0264	4.1270	3.5022	2.5807		1.7975
H9	1.1020	2.1543	2.6385	2.0428	3.7280	2.4313	3.1083	1.7975

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	123.727	C1	C2	H7	115.730
C2	C1	F4	110.475	C2	C1	H8	111.155
C2	C1	H9	111.363	C2	C3	H5	121.751
C2	C3	H6	121.475	C3	C2	H7	120.533
F4	C1	H8	106.564	F4	C1	H9	107.975
H5	C3	H6	116.772

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.058
2	C	-0.082
3	C	-0.263
4	F	-0.216
5	H	0.123
6	H	0.123
7	H	0.142
8	H	0.117
9	H	0.114

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

	x	y	z	Total
	1.569	0.735	0.896	1.951
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.047	-1.195	-1.977
y	-1.195	-22.756	-1.025
z	-1.977	-1.025	-25.097

Traceless
	x	y	z
x	-2.121	-1.195	-1.977
y	-1.195	2.816	-1.025
z	-1.977	-1.025	-0.695

Polar
3z²-r²	-1.391
x²-y²	-3.291
xy	-1.195
xz	-1.977
yz	-1.025

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

	x	y	z
x	7.338	0.231	-0.810
y	0.231	5.145	-0.403
z	-0.810	-0.403	4.436

<r²> (average value of r²) Å²

<r²>	90.148
(<r²>)^1/2	9.495

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

using model chemistry: PBEPBE/TZVP

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: PBEPBE/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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