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=FULLultrafine/6-311G**

	hartrees
Energy at 0K	-217.016742
Energy at 298.15K
HF Energy	-216.787982
Nuclear repulsion energy	116.485440

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=FULLultrafine/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'	3268	3268	6.12	55.77	0.72	0.84
2	A'	3180	3180	5.15	159.94	0.14	0.25
3	A'	3165	3165	11.02	34.98	0.66	0.80
4	A'	3047	3047	38.81	167.35	0.11	0.19
5	A'	1716	1716	3.73	14.48	0.11	0.20
6	A'	1517	1517	3.21	14.55	0.62	0.76
7	A'	1456	1456	7.34	9.54	0.54	0.70
8	A'	1433	1433	12.52	5.97	0.75	0.85
9	A'	1320	1320	0.13	16.51	0.32	0.49
10	A'	1139	1139	47.26	2.06	0.75	0.86
11	A'	1016	1016	39.67	4.85	0.71	0.83
12	A'	919	919	2.26	4.17	0.12	0.22
13	A'	613	613	6.35	1.68	0.74	0.85
14	A'	273	273	2.61	1.15	0.53	0.69
15	A"	3088	3088	33.58	93.37	0.75	0.86
16	A"	1277	1277	0.06	8.20	0.75	0.86
17	A"	1054	1054	13.53	0.78	0.75	0.86
18	A"	1028	1028	13.06	0.12	0.75	0.86
19	A"	950	950	42.48	0.97	0.75	0.86
20	A"	564	564	10.34	7.10	0.75	0.86
21	A"	178	178	2.95	3.92	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16100.0 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16100.0 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 B2PLYP=FULLultrafine/6-311G**

A	B	C
0.57525	0.20110	0.15331

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.203	0.000
C2	0.000	0.956	0.000
C3	1.325	0.841	0.000
F4	-0.266	-1.414	0.000
H5	1.964	1.715	0.000
H6	1.798	-0.133	0.000
H7	-0.474	1.934	0.000
H8	-1.586	-0.177	0.887
H9	-1.586	-0.177	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4955	2.4990	1.3879	3.4842	2.7446	2.1886	1.0948	1.0948
C2	1.4955		1.3303	2.3843	2.1052	2.1021	1.0870	2.1415	2.1415
C3	2.4990	1.3303		2.7595	1.0823	1.0821	2.1053	3.2091	3.2091
F4	1.3879	2.3843	2.7595		3.8416	2.4298	3.3541	2.0142	2.0142
H5	3.4842	2.1052	1.0823	3.8416		1.8546	2.4473	4.1189	4.1189
H6	2.7446	2.1021	1.0821	2.4298	1.8546		3.0715	3.4989	3.4989
H7	2.1886	1.0870	2.1053	3.3541	2.4473	3.0715		2.5460	2.5460
H8	1.0948	2.1415	3.2091	2.0142	4.1189	3.4989	2.5460		1.7750
H9	1.0948	2.1415	3.2091	2.0142	4.1189	3.4989	2.5460	1.7750

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	124.238	C1	C2	H7	114.958
C2	C1	F4	111.507	C2	C1	H8	110.582
C2	C1	H9	110.582	C2	C3	H5	121.177
C2	C3	H6	120.894	C3	C2	H7	120.805
F4	C1	H8	107.863	F4	C1	H9	107.863
H5	C3	H6	117.929

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/6-311G**

	hartrees
Energy at 0K	-217.015714
Energy at 298.15K
HF Energy	-216.786928
Nuclear repulsion energy	114.087550

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=FULLultrafine/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	3249	3249	13.25	64.67	0.61	0.76
2	A	3180	3180	7.27	114.19	0.27	0.42
3	A	3158	3158	9.84	74.93	0.15	0.25
4	A	3118	3118	27.05	71.04	0.73	0.85
5	A	3062	3062	37.54	124.71	0.09	0.17
6	A	1713	1713	0.46	14.52	0.12	0.22
7	A	1518	1518	1.72	6.97	0.71	0.83
8	A	1474	1474	21.40	9.26	0.63	0.77
9	A	1413	1413	13.67	4.19	0.47	0.64
10	A	1319	1319	0.10	13.13	0.39	0.56
11	A	1281	1281	3.82	12.09	0.72	0.84
12	A	1191	1191	2.60	1.38	0.72	0.84
13	A	1051	1051	99.64	4.53	0.60	0.75
14	A	1034	1034	44.55	1.76	0.72	0.83
15	A	996	996	4.48	1.25	0.17	0.28
16	A	961	961	44.44	0.90	0.60	0.75
17	A	935	935	3.06	2.63	0.15	0.26
18	A	657	657	7.21	4.04	0.61	0.76
19	A	438	438	2.57	4.16	0.48	0.65
20	A	331	331	7.11	3.16	0.75	0.86
21	A	116	116	1.13	5.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16097.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16097.7 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=FULLultrafine/6-311G**

A	B	C
0.93657	0.14173	0.13704

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

Geometric Data calculated at B2PLYP=FULLultrafine/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.438	0.311
C2	0.644	-0.376	0.247
C3	1.804	0.087	-0.213
F4	-1.647	-0.231	-0.338
H5	2.699	-0.523	-0.217
H6	1.897	1.098	-0.597
H7	0.563	-1.393	0.619
H8	-0.923	0.591	1.346
H9	-0.469	1.408	-0.172

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4930	2.4912	1.3980	3.4816	2.7429	2.1944	1.0935	1.0920
C2	1.4930		1.3317	2.3689	2.1117	2.1110	1.0859	2.1445	2.1448
C3	2.4912	1.3317		3.4684	1.0828	1.0849	2.1038	3.1817	2.6301
F4	1.3980	2.3689	3.4684		4.3573	3.7940	2.6745	2.0093	2.0251
H5	3.4816	2.1117	1.0828	4.3573		1.8476	2.4533	4.0989	3.7108
H6	2.7429	2.1110	1.0849	3.7940	1.8476		3.0765	3.4623	2.4246
H7	2.1944	1.0859	2.1038	2.6745	2.4533	3.0765		2.5829	3.0888
H8	1.0935	2.1445	3.1817	2.0093	4.0989	3.4623	2.5829		1.7833
H9	1.0920	2.1448	2.6301	2.0251	3.7108	2.4246	3.0888	1.7833

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	123.647	C1	C2	H7	115.717
C2	C1	F4	110.007	C2	C1	H8	111.077
C2	C1	H9	111.188	C2	C3	H5	121.654
C2	C3	H6	121.409	C3	C2	H7	120.628
F4	C1	H8	106.868	F4	C1	H9	108.202
H5	C3	H6	116.937

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.146
2	C	-0.190
3	C	-0.192
4	F	-0.291
5	H	0.117
6	H	0.107
7	H	0.111
8	H	0.098
9	H	0.094

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

	x	y	z	Total
	1.501	0.769	0.849	1.888
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.861	-1.103	-1.819
y	-1.103	-22.564	-0.944
z	-1.819	-0.944	-24.774

Traceless
	x	y	z
x	-2.192	-1.103	-1.819
y	-1.103	2.753	-0.944
z	-1.819	-0.944	-0.562

Polar
3z²-r²	-1.124
x²-y²	-3.297
xy	-1.103
xz	-1.819
yz	-0.944

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

	x	y	z
x	6.525	0.224	-0.818
y	0.224	4.639	-0.478
z	-0.818	-0.478	3.704

<r²> (average value of r²) Å²

<r²>	89.309
(<r²>)^1/2	9.450

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

using model chemistry: B2PLYP=FULLultrafine/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: B2PLYP=FULLultrafine/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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