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/6-31G**

	hartrees
Energy at 0K	-216.922284
Energy at 298.15K
HF Energy	-216.731261
Nuclear repulsion energy	116.515276

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/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'	3308	3308	6.60	50.47	0.73	0.84
2	A'	3216	3216	5.22	139.57	0.12	0.21
3	A'	3198	3198	10.68	36.11	0.60	0.75
4	A'	3060	3060	42.95	149.08	0.11	0.20
5	A'	1741	1741	2.64	10.53	0.12	0.22
6	A'	1542	1542	1.60	18.63	0.62	0.76
7	A'	1472	1472	7.34	11.91	0.50	0.66
8	A'	1447	1447	17.13	8.59	0.73	0.84
9	A'	1332	1332	0.39	17.38	0.39	0.56
10	A'	1152	1152	44.28	2.10	0.72	0.84
11	A'	1028	1028	32.78	5.21	0.75	0.85
12	A'	928	928	1.84	4.72	0.16	0.27
13	A'	612	612	5.18	1.52	0.73	0.85
14	A'	275	275	2.61	0.86	0.53	0.69
15	A"	3101	3101	42.12	92.45	0.75	0.86
16	A"	1276	1276	0.03	10.91	0.75	0.86
17	A"	1068	1068	10.69	0.37	0.75	0.86
18	A"	1036	1036	12.31	0.02	0.75	0.86
19	A"	952	952	34.41	0.33	0.75	0.86
20	A"	566	566	7.39	11.89	0.75	0.86
21	A"	175	175	2.83	5.55	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16242.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16242.6 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 B2PLYP/6-31G**

A	B	C
0.57163	0.20241	0.15378

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.948	-0.200	0.000
C2	0.000	0.958	0.000
C3	1.326	0.831	0.000
F4	-0.264	-1.409	0.000
H5	1.974	1.698	0.000
H6	1.789	-0.146	0.000
H7	-0.468	1.938	0.000
H8	-1.594	-0.173	0.885
H9	-1.594	-0.173	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4964	2.4968	1.3884	3.4841	2.7373	2.1917	1.0958	1.0958
C2	1.4964		1.3321	2.3814	2.1082	2.1022	1.0865	2.1450	2.1450
C3	2.4968	1.3321		2.7473	1.0818	1.0815	2.1082	3.2118	3.2118
F4	1.3884	2.3814	2.7473		3.8288	2.4106	3.3534	2.0194	2.0194
H5	3.4841	2.1082	1.0818	3.8288		1.8528	2.4542	4.1244	4.1244
H6	2.7373	2.1022	1.0815	2.4106	1.8528		3.0724	3.4966	3.4966
H7	2.1917	1.0865	2.1082	3.3534	2.4542	3.0724		2.5508	2.5508
H8	1.0958	2.1450	3.2118	2.0194	4.1244	3.4966	2.5508		1.7696
H9	1.0958	2.1450	3.2118	2.0194	4.1244	3.4966	2.5508	1.7696

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	123.845	C1	C2	H7	115.183
C2	C1	F4	111.218	C2	C1	H8	110.729
C2	C1	H9	110.729	C2	C3	H5	121.361
C2	C3	H6	120.797	C3	C2	H7	120.972
F4	C1	H8	108.177	F4	C1	H9	108.177
H5	C3	H6	117.841

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.130
2	C	-0.112
3	C	-0.231
4	F	-0.330
5	H	0.106
6	H	0.123
7	H	0.102
8	H	0.106
9	H	0.106

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

	x	y	z	Total
	-0.827	1.397	0.000	1.624
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.035	-0.366	0.009
y	-0.366	-24.866	-0.003
z	0.009	-0.003	-24.761

Traceless
	x	y	z
x	3.778	-0.366	0.009
y	-0.366	-1.968	-0.003
z	0.009	-0.003	-1.810

Polar
3z²-r²	-3.620
x²-y²	3.830
xy	-0.366
xz	0.009
yz	-0.003

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

	x	y	z
x	6.460	0.217	-0.002
y	0.217	4.551	0.000
z	-0.002	0.000	2.891

<r²> (average value of r²) Å²

<r²>	79.717
(<r²>)^1/2	8.928

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/6-31G**

	hartrees
Energy at 0K	-216.921037
Energy at 298.15K
HF Energy	-216.730059
Nuclear repulsion energy	114.029507

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/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	3286	3286	13.36	59.53	0.61	0.76
2	A	3213	3213	6.68	108.74	0.24	0.39
3	A	3193	3193	9.16	59.80	0.12	0.21
4	A	3128	3128	34.64	63.01	0.74	0.85
5	A	3073	3073	40.90	112.62	0.11	0.20
6	A	1739	1739	0.34	10.91	0.12	0.22
7	A	1545	1545	0.50	9.95	0.68	0.81
8	A	1493	1493	18.53	11.43	0.54	0.70
9	A	1423	1423	21.38	5.16	0.65	0.79
10	A	1332	1332	0.13	14.08	0.46	0.63
11	A	1282	1282	3.51	14.87	0.73	0.84
12	A	1201	1201	2.21	2.11	0.70	0.82
13	A	1077	1077	99.52	5.72	0.52	0.68
14	A	1043	1043	29.41	0.95	0.63	0.78
15	A	1005	1005	3.58	1.31	0.18	0.30
16	A	963	963	35.71	0.37	0.48	0.65
17	A	943	943	2.71	2.86	0.19	0.32
18	A	657	657	5.88	6.99	0.68	0.81
19	A	440	440	2.08	4.39	0.51	0.68
20	A	328	328	6.50	4.17	0.75	0.86
21	A	114	114	1.01	6.26	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16238.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16238.2 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 B2PLYP/6-31G**

A	B	C
0.94573	0.14142	0.13636

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

Geometric Data calculated at B2PLYP/6-31G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.444	0.300
C2	0.642	-0.377	0.241
C3	1.809	0.084	-0.208
F4	-1.652	-0.234	-0.329
H5	2.703	-0.527	-0.205
H6	1.910	1.093	-0.592
H7	0.556	-1.392	0.617
H8	-0.910	0.623	1.336
H9	-0.466	1.408	-0.196

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4939	2.4937	1.3967	3.4842	2.7467	2.1949	1.0948	1.0933
C2	1.4939		1.3334	2.3681	2.1139	2.1129	1.0857	2.1461	2.1454
C3	2.4937	1.3334		3.4783	1.0824	1.0844	2.1049	3.1733	2.6323
F4	1.3967	2.3681	3.4783		4.3665	3.8106	2.6664	2.0146	2.0305
H5	3.4842	2.1139	1.0824	4.3665		1.8452	2.4558	4.0923	3.7126
H6	2.7467	2.1129	1.0844	3.8106	1.8452		3.0775	3.4483	2.4290
H7	2.1949	1.0857	2.1049	2.6664	2.4558	3.0775		2.5935	3.0891
H8	1.0948	2.1461	3.1733	2.0146	4.0923	3.4483	2.5935		1.7775
H9	1.0933	2.1454	2.6323	2.0305	3.7126	2.4290	3.0891	1.7775

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	123.672	C1	C2	H7	115.710
C2	C1	F4	109.972	C2	C1	H8	111.061
C2	C1	H9	111.102	C2	C3	H5	121.752
C2	C3	H6	121.481	C3	C2	H7	120.602
F4	C1	H8	107.295	F4	C1	H9	108.653
H5	C3	H6	116.766

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G** Charges (e)

Number	Element	Mulliken
1	C	0.120
2	C	-0.078
3	C	-0.240
4	F	-0.338
5	H	0.115
6	H	0.107
7	H	0.114
8	H	0.102
9	H	0.098

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

	x	y	z	Total
	1.436	0.710	0.794	1.788
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.283	-1.000	-1.579
y	-1.000	-22.264	-0.831
z	-1.579	-0.831	-24.346

Traceless
	x	y	z
x	-1.978	-1.000	-1.579
y	-1.000	2.551	-0.831
z	-1.579	-0.831	-0.573

Polar
3z²-r²	-1.146
x²-y²	-3.019
xy	-1.000
xz	-1.579
yz	-0.831

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

	x	y	z
x	6.224	0.175	-0.856
y	0.175	4.425	-0.556
z	-0.856	-0.556	3.300

<r²> (average value of r²) Å²

<r²>	89.224
(<r²>)^1/2	9.446

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

using model chemistry: B2PLYP/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: B2PLYP/6-31G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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