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/6-311G*

	hartrees
Energy at 0K	-216.942913
Energy at 298.15K
HF Energy	-216.942913
Nuclear repulsion energy	116.808519

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/6-311G*

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'	3263	3127	7.98	54.65	0.72	0.84
2	A'	3177	3045	5.74	158.68	0.15	0.26
3	A'	3162	3030	13.84	30.31	0.72	0.84
4	A'	3042	2916	42.33	170.70	0.12	0.21
5	A'	1745	1672	4.64	21.37	0.13	0.24
6	A'	1512	1449	4.93	15.84	0.59	0.75
7	A'	1453	1393	8.86	12.34	0.54	0.70
8	A'	1430	1370	11.82	6.97	0.75	0.86
9	A'	1322	1267	0.11	16.84	0.32	0.49
10	A'	1152	1105	56.76	2.14	0.75	0.86
11	A'	1024	982	37.79	4.72	0.70	0.82
12	A'	928	889	1.50	3.38	0.12	0.22
13	A'	618	592	5.71	1.72	0.74	0.85
14	A'	268	257	2.34	1.19	0.54	0.70
15	A"	3080	2952	36.40	98.55	0.75	0.86
16	A"	1278	1225	0.02	8.98	0.75	0.86
17	A"	1050	1007	12.29	1.11	0.75	0.86
18	A"	1027	984	13.36	0.12	0.75	0.86
19	A"	948	909	51.83	1.21	0.75	0.86
20	A"	561	538	12.33	7.38	0.75	0.86
21	A"	184	176	3.01	4.06	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16110.8 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 15442.2 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 PBE1PBE/6-311G*

A	B	C
0.58112	0.20175	0.15410

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.939	-0.205	0.000
C2	0.000	0.951	0.000
C3	1.321	0.842	0.000
F4	-0.268	-1.410	0.000
H5	1.959	1.720	0.000
H6	1.803	-0.129	0.000
H7	-0.478	1.930	0.000
H8	-1.584	-0.180	0.887
H9	-1.584	-0.180	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4890	2.4907	1.3787	3.4787	2.7432	2.1842	1.0972	1.0972
C2	1.4890		1.3256	2.3754	2.1045	2.1021	1.0895	2.1388	2.1388
C3	2.4907	1.3256		2.7559	1.0848	1.0847	2.1021	3.2050	3.2050
F4	1.3787	2.3754	2.7559		3.8406	2.4350	3.3461	2.0080	2.0080
H5	3.4787	2.1045	1.0848	3.8406		1.8555	2.4457	4.1169	4.1169
H6	2.7432	2.1021	1.0847	2.4350	1.8555		3.0731	3.5022	3.5022
H7	2.1842	1.0895	2.1021	3.3461	2.4457	3.0731		2.5420	2.5420
H8	1.0972	2.1388	3.2050	2.0080	4.1169	3.5022	2.5420		1.7738
H9	1.0972	2.1388	3.2050	2.0080	4.1169	3.5022	2.5420	1.7738

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	124.386	C1	C2	H7	114.915
C2	C1	F4	111.799	C2	C1	H8	110.669
C2	C1	H9	110.669	C2	C3	H5	121.317
C2	C3	H6	121.097	C3	C2	H7	120.698
F4	C1	H8	107.844	F4	C1	H9	107.844
H5	C3	H6	117.586

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.114
2	C	-0.284
3	C	-0.430
4	F	-0.265
5	H	0.222
6	H	0.233
7	H	0.208
8	H	0.215
9	H	0.215

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

	x	y	z	Total
	-0.905	1.471	0.000	1.727
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.996	-0.352	0.000
y	-0.352	-25.051	0.000
z	0.000	0.000	-25.180

Traceless
	x	y	z
x	4.119	-0.352	0.000
y	-0.352	-1.963	0.000
z	0.000	0.000	-2.156

Polar
3z²-r²	-4.312
x²-y²	4.055
xy	-0.352
xz	0.000
yz	0.000

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

	x	y	z
x	6.828	0.265	0.000
y	0.265	4.682	0.000
z	0.000	0.000	3.254

<r²> (average value of r²) Å²

<r²>	79.721
(<r²>)^1/2	8.929

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/6-311G*

	hartrees
Energy at 0K	-216.941532
Energy at 298.15K
HF Energy	-216.941532
Nuclear repulsion energy	114.390867

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/6-311G*

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	3109	15.81	63.87	0.61	0.75
2	A	3175	3044	8.63	115.46	0.27	0.42
3	A	3153	3022	13.28	67.53	0.15	0.26
4	A	3109	2980	29.97	73.38	0.71	0.83
5	A	3054	2927	40.87	126.75	0.11	0.19
6	A	1743	1670	0.60	21.11	0.15	0.26
7	A	1515	1453	2.60	7.47	0.69	0.82
8	A	1472	1411	25.11	9.49	0.63	0.77
9	A	1408	1349	13.30	5.13	0.51	0.68
10	A	1321	1266	0.15	12.89	0.39	0.56
11	A	1283	1230	3.82	13.16	0.71	0.83
12	A	1192	1143	2.10	1.24	0.74	0.85
13	A	1076	1032	119.73	4.69	0.61	0.76
14	A	1036	993	31.05	1.50	0.75	0.85
15	A	998	956	2.62	1.07	0.19	0.31
16	A	960	920	55.49	1.13	0.55	0.71
17	A	936	897	2.75	2.22	0.16	0.28
18	A	655	628	8.60	4.24	0.64	0.78
19	A	441	422	3.07	4.46	0.50	0.66
20	A	326	313	6.60	3.14	0.75	0.86
21	A	117	113	1.10	5.83	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16106.5 cm^-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 15438.1 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 PBE1PBE/6-311G*

A	B	C
0.96033	0.14213	0.13695

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

Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.438	0.297
C2	0.641	-0.375	0.234
C3	1.806	0.085	-0.203
F4	-1.648	-0.230	-0.325
H5	2.700	-0.529	-0.201
H6	1.914	1.101	-0.577
H7	0.552	-1.399	0.595
H8	-0.909	0.608	1.337
H9	-0.474	1.406	-0.197

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4881	2.4862	1.3873	3.4786	2.7465	2.1901	1.0964	1.0944
C2	1.4881		1.3268	2.3608	2.1105	2.1112	1.0887	2.1411	2.1446
C3	2.4862	1.3268		3.4706	1.0852	1.0874	2.1002	3.1643	2.6342
F4	1.3873	2.3608	3.4706		4.3607	3.8112	2.6557	2.0027	2.0180
H5	3.4786	2.1105	1.0852	4.3607		1.8483	2.4505	4.0844	3.7172
H6	2.7465	2.1112	1.0874	3.8112	1.8483		3.0781	3.4456	2.4368
H7	2.1901	1.0887	2.1002	2.6557	2.4505	3.0781		2.5903	3.0890
H8	1.0964	2.1411	3.1643	2.0027	4.0844	3.4456	2.5903		1.7825
H9	1.0944	2.1446	2.6342	2.0180	3.7172	2.4368	3.0890	1.7825

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	123.968	C1	C2	H7	115.541
C2	C1	F4	110.323	C2	C1	H8	110.972
C2	C1	H9	111.372	C2	C3	H5	121.771
C2	C3	H6	121.653	C3	C2	H7	120.479
F4	C1	H8	106.893	F4	C1	H9	108.226
H5	C3	H6	116.575

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.136
2	C	-0.231
3	C	-0.442
4	F	-0.272
5	H	0.229
6	H	0.220
7	H	0.217
8	H	0.209
9	H	0.208

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

	x	y	z	Total
	1.478	0.754	0.823	1.852
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.519	-1.102	-1.802
y	-1.102	-22.249	-1.030
z	-1.802	-1.030	-24.761

Traceless
	x	y	z
x	-2.014	-1.102	-1.802
y	-1.102	2.892	-1.030
z	-1.802	-1.030	-0.878

Polar
3z²-r²	-1.755
x²-y²	-3.271
xy	-1.102
xz	-1.802
yz	-1.030

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

	x	y	z
x	6.562	0.222	-0.826
y	0.222	4.620	-0.472
z	-0.826	-0.472	3.623

<r²> (average value of r²) Å²

<r²>	88.998
(<r²>)^1/2	9.434

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

using model chemistry: PBE1PBE/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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