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/6-31G**

	hartrees
Energy at 0K	-216.887190
Energy at 298.15K
HF Energy	-216.887190
Nuclear repulsion energy	116.763124

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/6-31G**

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'	3292	3137	6.09	52.11	0.72	0.84
2	A'	3206	3056	4.29	139.95	0.12	0.22
3	A'	3188	3038	10.92	37.14	0.60	0.75
4	A'	3044	2901	42.52	158.96	0.11	0.20
5	A'	1761	1678	3.65	16.76	0.15	0.26
6	A'	1531	1459	3.00	19.39	0.60	0.75
7	A'	1464	1395	9.75	15.75	0.51	0.67
8	A'	1440	1373	14.68	8.77	0.73	0.85
9	A'	1326	1264	0.26	17.44	0.39	0.56
10	A'	1169	1114	53.97	2.29	0.75	0.85
11	A'	1030	982	28.46	4.98	0.74	0.85
12	A'	933	890	0.90	3.99	0.16	0.27
13	A'	614	585	4.30	1.51	0.72	0.84
14	A'	270	258	2.24	0.93	0.54	0.70
15	A"	3080	2935	40.56	99.73	0.75	0.86
16	A"	1275	1215	0.01	11.37	0.75	0.86
17	A"	1059	1009	9.94	0.63	0.75	0.86
18	A"	1033	985	12.47	0.02	0.75	0.86
19	A"	954	909	43.82	0.53	0.75	0.86
20	A"	563	536	9.42	11.72	0.75	0.86
21	A"	180	172	2.84	5.67	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16205.0 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 15445.0 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/6-31G**

A	B	C
0.57783	0.20245	0.15426

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.941	-0.205	0.000
C2	0.000	0.953	0.000
C3	1.324	0.836	0.000
F4	-0.267	-1.406	0.000
H5	1.971	1.707	0.000
H6	1.797	-0.141	0.000
H7	-0.476	1.934	0.000
H8	-1.592	-0.174	0.886
H9	-1.592	-0.174	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4926	2.4926	1.3766	3.4838	2.7391	2.1890	1.0998	1.0998
C2	1.4926		1.3288	2.3738	2.1100	2.1041	1.0900	2.1422	2.1422
C3	2.4926	1.3288		2.7484	1.0856	1.0856	2.1080	3.2100	3.2100
F4	1.3766	2.3738	2.7484		3.8338	2.4207	3.3458	2.0145	2.0145
H5	3.4838	2.1100	1.0856	3.8338		1.8567	2.4569	4.1249	4.1249
H6	2.7391	2.1041	1.0856	2.4207	1.8567		3.0777	3.5032	3.5032
H7	2.1890	1.0900	2.1080	3.3458	2.4569	3.0777		2.5439	2.5439
H8	1.0998	2.1422	3.2100	2.0145	4.1249	3.5032	2.5439		1.7722
H9	1.0998	2.1422	3.2100	2.0145	4.1249	3.5032	2.5439	1.7722

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	124.023	C1	C2	H7	115.017
C2	C1	F4	111.586	C2	C1	H8	110.534
C2	C1	H9	110.534	C2	C3	H5	121.511
C2	C3	H6	120.936	C3	C2	H7	120.959
F4	C1	H8	108.351	F4	C1	H9	108.351
H5	C3	H6	117.553

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.020
2	C	-0.161
3	C	-0.377
4	F	-0.308
5	H	0.172
6	H	0.188
7	H	0.169
8	H	0.168
9	H	0.168

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

	x	y	z	Total
	-0.832	1.356	0.000	1.591
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.753	-0.370	0.000
y	-0.370	-24.489	0.000
z	0.000	0.000	-24.742

Traceless
	x	y	z
x	3.863	-0.370	0.000
y	-0.370	-1.742	0.000
z	0.000	0.000	-2.122

Polar
3z²-r²	-4.243
x²-y²	3.737
xy	-0.370
xz	0.000
yz	0.000

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

	x	y	z
x	6.559	0.263	0.000
y	0.263	4.532	0.000
z	0.000	0.000	2.882

<r²> (average value of r²) Å²

<r²>	79.426
(<r²>)^1/2	8.912

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBE1PBE/6-31G**

	hartrees
Energy at 0K	-216.885787
Energy at 298.15K
HF Energy	-216.885787
Nuclear repulsion energy	114.274725

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/6-31G**

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	3271	3118	12.09	61.78	0.60	0.75
2	A	3200	3050	5.94	116.96	0.24	0.39
3	A	3182	3033	10.22	52.45	0.12	0.22
4	A	3110	2965	33.99	66.06	0.71	0.83
5	A	3056	2912	40.44	120.96	0.12	0.22
6	A	1758	1676	0.44	16.75	0.15	0.26
7	A	1534	1462	0.82	10.54	0.67	0.80
8	A	1483	1413	22.91	11.52	0.55	0.71
9	A	1416	1350	19.26	6.13	0.65	0.79
10	A	1325	1263	0.10	14.19	0.47	0.64
11	A	1280	1220	3.42	14.86	0.73	0.84
12	A	1196	1140	1.76	1.89	0.71	0.83
13	A	1106	1054	107.15	5.59	0.53	0.69
14	A	1043	994	24.00	0.98	0.71	0.83
15	A	1004	957	2.07	1.23	0.19	0.32
16	A	965	920	46.81	0.55	0.48	0.65
17	A	938	894	2.75	2.41	0.20	0.34
18	A	655	624	7.19	6.97	0.70	0.82
19	A	441	420	2.47	4.71	0.53	0.69
20	A	322	307	5.93	3.96	0.75	0.86
21	A	116	111	0.96	6.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16199.7 cm^-1
Scaled (by 0.9531) Zero Point Vibrational Energy (zpe) 15440.0 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/6-31G**

A	B	C
0.96570	0.14174	0.13628

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

Geometric Data calculated at PBE1PBE/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.441	0.289
C2	0.639	-0.378	0.229
C3	1.811	0.084	-0.199
F4	-1.652	-0.232	-0.318
H5	2.706	-0.531	-0.192
H6	1.922	1.101	-0.570
H7	0.545	-1.401	0.590
H8	-0.898	0.630	1.332
H9	-0.468	1.407	-0.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4917	2.4919	1.3843	3.4857	2.7507	2.1931	1.0990	1.0970
C2	1.4917		1.3300	2.3607	2.1149	2.1141	1.0895	2.1434	2.1458
C3	2.4919	1.3300		3.4798	1.0863	1.0884	2.1047	3.1591	2.6351
F4	1.3843	2.3607	3.4798		4.3707	3.8230	2.6500	2.0089	2.0252
H5	3.4857	2.1149	1.0863	4.3707		1.8501	2.4571	4.0817	3.7192
H6	2.7507	2.1141	1.0884	3.8230	1.8501		3.0825	3.4338	2.4357
H7	2.1931	1.0895	2.1047	2.6500	2.4571	3.0825		2.5994	3.0910
H8	1.0990	2.1434	3.1591	2.0089	4.0817	3.4338	2.5994		1.7807
H9	1.0970	2.1458	2.6351	2.0252	3.7192	2.4357	3.0910	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	123.940	C1	C2	H7	115.464
C2	C1	F4	110.275	C2	C1	H8	110.745
C2	C1	H9	111.057	C2	C3	H5	121.828
C2	C3	H6	121.580	C3	C2	H7	120.577
F4	C1	H8	107.434	F4	C1	H9	108.858
H5	C3	H6	116.592

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G** Charges (e)

Number	Element	Mulliken
1	C	-0.031
2	C	-0.128
3	C	-0.385
4	F	-0.316
5	H	0.180
6	H	0.173
7	H	0.181
8	H	0.165
9	H	0.161

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

	x	y	z	Total
	1.376	0.685	0.766	1.718
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.919	-0.974	-1.556
y	-0.974	-21.967	-0.893
z	-1.556	-0.893	-24.320

Traceless
	x	y	z
x	-1.776	-0.974	-1.556
y	-0.974	2.652	-0.893
z	-1.556	-0.893	-0.877

Polar
3z²-r²	-1.753
x²-y²	-2.952
xy	-0.974
xz	-1.556
yz	-0.893

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

	x	y	z
x	6.295	0.176	-0.865
y	0.176	4.438	-0.545
z	-0.865	-0.545	3.259

<r²> (average value of r²) Å²

<r²>	88.953
(<r²>)^1/2	9.431

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

using model chemistry: PBE1PBE/6-31G**

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/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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