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/STO-3G

	hartrees
Energy at 0K	-213.931127
Energy at 298.15K
HF Energy	-213.865125
Nuclear repulsion energy	114.473808

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/STO-3G

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'	3592	3592	0.12	31.38	0.71	0.83
2	A'	3488	3488	1.79	53.62	0.27	0.43
3	A'	3435	3435	13.97	27.30	0.15	0.26
4	A'	3268	3268	10.93	57.31	0.12	0.22
5	A'	1849	1849	0.85	3.82	0.19	0.31
6	A'	1683	1683	0.52	18.40	0.73	0.84
7	A'	1567	1567	0.57	9.44	0.60	0.75
8	A'	1527	1527	22.22	6.58	0.60	0.75
9	A'	1407	1407	1.78	16.44	0.56	0.72
10	A'	1252	1252	7.74	2.57	0.74	0.85
11	A'	1094	1094	4.45	4.94	0.73	0.84
12	A'	958	958	1.82	5.80	0.24	0.39
13	A'	611	611	1.01	1.55	0.75	0.85
14	A'	235	235	0.58	0.76	0.52	0.69
15	A"	3359	3359	10.40	45.83	0.75	0.86
16	A"	1336	1336	1.32	9.08	0.75	0.86
17	A"	1118	1118	7.83	0.13	0.75	0.86
18	A"	1101	1101	1.41	0.43	0.75	0.86
19	A"	1006	1006	16.92	0.09	0.75	0.86
20	A"	584	584	4.11	6.56	0.75	0.86
21	A"	132	132	0.78	2.77	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17300.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17300.4 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 B2PLYP/STO-3G

A	B	C
0.55698	0.19354	0.14771

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.985	0.000
C2	-0.962	0.229	0.000
C3	-0.534	1.496	0.000
F4	1.347	-0.585	0.000
H5	-1.225	2.345	0.000
H6	0.538	1.725	0.000
H7	-2.033	-0.015	0.000
H8	-0.213	-1.618	0.897
H9	-0.213	-1.618	-0.897

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5493	2.5376	1.4053	3.5480	2.7631	2.2526	1.1181	1.1181
C2	1.5493		1.3367	2.4484	2.1316	2.1183	1.0987	2.1858	2.1858
C3	2.5376	1.3367		2.8046	1.0949	1.0960	2.1286	3.2560	3.2560
F4	1.4053	2.4484	2.8046		3.8984	2.4475	3.4278	2.0750	2.0750
H5	3.5480	2.1316	1.0949	3.8984		1.8688	2.4944	4.1870	4.1870
H6	2.7631	2.1183	1.0960	2.4475	1.8688		3.1048	3.5418	3.5418
H7	2.2526	1.0987	2.1286	3.4278	2.4944	3.1048		2.5856	2.5856
H8	1.1181	2.1858	3.2560	2.0750	4.1870	3.5418	2.5856		1.7935
H9	1.1181	2.1858	3.2560	2.0750	4.1870	3.5418	2.5856	1.7935

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	122.933	C1	C2	H7	115.517
C2	C1	F4	111.830	C2	C1	H8	108.988
C2	C1	H9	108.988	C2	C3	H5	122.158
C2	C3	H6	120.770	C3	C2	H7	121.550
F4	C1	H8	110.117	F4	C1	H9	110.117
H5	C3	H6	117.072

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.015
2	C	-0.077
3	C	-0.150
4	F	-0.111
5	H	0.072
6	H	0.076
7	H	0.070
8	H	0.067
9	H	0.067

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

	x	y	z	Total
	-0.888	-0.353	0.000	0.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.378	0.656	0.002
y	0.656	-20.649	0.006
z	0.002	0.006	-22.570

Traceless
	x	y	z
x	-0.768	0.656	0.002
y	0.656	1.825	0.006
z	0.002	0.006	-1.057

Polar
3z²-r²	-2.114
x²-y²	-1.729
xy	0.656
xz	0.002
yz	0.006

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

	x	y	z
x	2.699	0.208	-0.000
y	0.208	3.781	-0.000
z	-0.000	-0.000	1.212

<r²> (average value of r²) Å²

<r²>	81.220
(<r²>)^1/2	9.012

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP/STO-3G

	hartrees
Energy at 0K	-213.930446
Energy at 298.15K
HF Energy	-213.864426
Nuclear repulsion energy	112.047619

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/STO-3G

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	3585	3585	0.04	33.42	0.71	0.83
2	A	3488	3488	2.24	48.58	0.27	0.43
3	A	3431	3431	12.28	30.37	0.14	0.24
4	A	3381	3381	9.28	32.54	0.75	0.86
5	A	3276	3276	11.69	44.12	0.15	0.26
6	A	1843	1843	0.31	5.14	0.19	0.33
7	A	1677	1677	0.30	12.94	0.75	0.86
8	A	1594	1594	4.56	10.13	0.49	0.66
9	A	1507	1507	21.98	5.22	0.73	0.85
10	A	1413	1413	3.42	14.30	0.57	0.73
11	A	1352	1352	3.87	15.32	0.75	0.85
12	A	1233	1233	1.11	2.83	0.54	0.70
13	A	1218	1218	11.79	4.27	0.63	0.77
14	A	1118	1118	7.83	0.30	0.73	0.85
15	A	1030	1030	1.00	0.91	0.33	0.50
16	A	1012	1012	15.95	0.15	0.47	0.64
17	A	980	980	4.00	3.17	0.23	0.37
18	A	684	684	4.06	4.33	0.62	0.76
19	A	427	427	0.27	2.35	0.51	0.68
20	A	340	340	1.97	3.18	0.75	0.86
21	A	88	88	0.28	3.35	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17337.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 17337.2 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/STO-3G

A	B	C
0.88377	0.13600	0.13276

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

Geometric Data calculated at B2PLYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.637	0.416	0.343
C2	0.682	-0.389	0.263
C3	1.823	0.105	-0.234
F4	-1.675	-0.219	-0.371
H5	2.744	-0.488	-0.270
H6	1.887	1.129	-0.619
H7	0.637	-1.420	0.641
H8	-0.938	0.523	1.414
H9	-0.464	1.441	-0.061

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5478	2.5457	1.4104	3.5529	2.7940	2.2545	1.1179	1.1153
C2	1.5478		1.3385	2.4467	2.1316	2.1297	1.0990	2.1871	2.1838
C3	2.5457	1.3385		3.5154	1.0958	1.0963	2.1207	3.2421	2.6543
F4	1.4104	2.4467	3.5154		4.4280	3.8169	2.7948	2.0691	2.0776
H5	3.5529	2.1316	1.0958	4.4280		1.8628	2.4777	4.1729	3.7490
H6	2.7940	2.1297	1.0963	3.8169	1.8628		3.1065	3.5327	2.4367
H7	2.2545	1.0990	2.1207	2.7948	2.4777	3.1065		2.6180	3.1450
H8	1.1179	2.1871	3.2421	2.0691	4.1729	3.5327	2.6180		1.8010
H9	1.1153	2.1838	2.6543	2.0776	3.7490	2.4367	3.1450	1.8010

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	123.609	C1	C2	H7	115.782
C2	C1	F4	111.516	C2	C1	H8	109.199
C2	C1	H9	109.101	C2	C3	H5	121.929
C2	C3	H6	121.692	C3	C2	H7	120.608
F4	C1	H8	109.295	F4	C1	H9	110.138
H5	C3	H6	116.378

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	-0.017
2	C	-0.075
3	C	-0.144
4	F	-0.111
5	H	0.074
6	H	0.070
7	H	0.072
8	H	0.066
9	H	0.066

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

	x	y	z	Total
	0.709	0.398	0.503	0.956
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-22.934	-0.568	-1.029
y	-0.568	-21.050	-0.530
z	-1.029	-0.530	-22.340

Traceless
	x	y	z
x	-1.239	-0.568	-1.029
y	-0.568	1.587	-0.530
z	-1.029	-0.530	-0.348

Polar
3z²-r²	-0.696
x²-y²	-1.884
xy	-0.568
xz	-1.029
yz	-0.530

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

	x	y	z
x	3.742	0.244	-0.579
y	0.244	2.400	-0.390
z	-0.579	-0.390	1.637

<r²> (average value of r²) Å²

<r²>	90.690
(<r²>)^1/2	9.523

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

using model chemistry: B2PLYP/STO-3G

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/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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