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 B97D3/6-311G*

	hartrees
Energy at 0K	-217.064957
Energy at 298.15K
HF Energy	-217.064957
Nuclear repulsion energy	115.731138

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 B97D3/6-311G*

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'	3182	3182	14.94	59.09	0.73	0.85
2	A'	3097	3097	8.22	148.00	0.14	0.24
3	A'	3075	3075	24.25	59.38	0.47	0.64
4	A'	2948	2948	55.05	185.91	0.12	0.21
5	A'	1682	1682	5.29	18.06	0.12	0.21
6	A'	1480	1480	3.74	17.89	0.57	0.72
7	A'	1425	1425	4.16	11.62	0.49	0.66
8	A'	1395	1395	15.42	12.47	0.68	0.81
9	A'	1297	1297	0.09	17.24	0.33	0.49
10	A'	1100	1100	38.82	1.91	0.75	0.86
11	A'	987	987	53.23	4.85	0.68	0.81
12	A'	888	888	2.94	3.02	0.13	0.23
13	A'	600	600	6.01	1.92	0.74	0.85
14	A'	261	261	2.19	1.31	0.53	0.69
15	A"	2981	2981	48.83	110.62	0.75	0.86
16	A"	1241	1241	0.00	9.77	0.75	0.86
17	A"	1021	1021	8.01	0.62	0.75	0.86
18	A"	995	995	17.52	0.19	0.75	0.86
19	A"	902	902	44.15	0.95	0.75	0.86
20	A"	540	540	11.31	7.72	0.75	0.86
21	A"	170	170	2.73	4.36	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15633.6 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15633.6 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 B97D3/6-311G*

A	B	C
0.57569	0.19616	0.15049

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.942	-0.209	0.000
C2	0.000	0.956	0.000
C3	1.331	0.865	0.000
F4	-0.272	-1.433	0.000
H5	1.959	1.755	0.000
H6	1.831	-0.101	0.000
H7	-0.492	1.933	0.000
H8	-1.591	-0.183	0.891
H9	-1.591	-0.183	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4983	2.5143	1.3963	3.5031	2.7760	2.1889	1.1022	1.1022
C2	1.4983		1.3341	2.4051	2.1152	2.1145	1.0939	2.1503	2.1503
C3	2.5143	1.3341		2.8025	1.0886	1.0879	2.1127	3.2298	3.2298
F4	1.3963	2.4051	2.8025		3.8911	2.4902	3.3740	2.0238	2.0238
H5	3.5031	2.1152	1.0886	3.8911		1.8597	2.4571	4.1414	4.1414
H6	2.7760	2.1145	1.0879	2.4902	1.8597		3.0879	3.5375	3.5375
H7	2.1889	1.0939	2.1127	3.3740	2.4571	3.0879		2.5461	2.5461
H8	1.1022	2.1503	3.2298	2.0238	4.1414	3.5375	2.5461		1.7816
H9	1.1022	2.1503	3.2298	2.0238	4.1414	3.5375	2.5461	1.7816

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	125.066	C1	C2	H7	114.307
C2	C1	F4	112.334	C2	C1	H8	110.633
C2	C1	H9	110.633	C2	C3	H5	121.308
C2	C3	H6	121.298	C3	C2	H7	120.628
F4	C1	H8	107.610	F4	C1	H9	107.610
H5	C3	H6	117.394

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.083
2	C	-0.240
3	C	-0.393
4	F	-0.262
5	H	0.199
6	H	0.209
7	H	0.181
8	H	0.194
9	H	0.194

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

	x	y	z	Total
	-0.892	1.456	0.000	1.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.152	-0.360	0.000
y	-0.360	-25.169	0.000
z	0.000	0.000	-25.129

Traceless
	x	y	z
x	3.996	-0.360	0.000
y	-0.360	-2.028	0.000
z	0.000	0.000	-1.969

Polar
3z²-r²	-3.937
x²-y²	4.016
xy	-0.360
xz	0.000
yz	0.000

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

	x	y	z
x	7.039	0.334	0.000
y	0.334	4.917	0.000
z	0.000	0.000	3.322

<r²> (average value of r²) Å²

<r²>	81.210
(<r²>)^1/2	9.012

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/6-311G*

	hartrees
Energy at 0K	-217.064283
Energy at 298.15K
HF Energy	-217.064283
Nuclear repulsion energy	113.483231

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 B97D3/6-311G*

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	3160	3160	26.75	70.91	0.60	0.75
2	A	3094	3094	13.49	126.31	0.27	0.43
3	A	3074	3074	21.09	73.95	0.15	0.26
4	A	3021	3021	38.11	79.52	0.69	0.82
5	A	2967	2967	52.71	136.16	0.12	0.21
6	A	1677	1677	0.66	18.76	0.14	0.25
7	A	1485	1485	1.85	8.32	0.66	0.79
8	A	1442	1442	17.28	11.47	0.59	0.75
9	A	1378	1378	15.64	5.24	0.55	0.71
10	A	1297	1297	0.13	12.97	0.40	0.57
11	A	1246	1246	4.18	14.92	0.70	0.82
12	A	1162	1162	1.85	1.24	0.75	0.86
13	A	1004	1004	8.29	0.39	0.46	0.63
14	A	988	988	139.17	6.08	0.63	0.77
15	A	969	969	5.82	0.71	0.31	0.47
16	A	919	919	47.80	1.57	0.20	0.34
17	A	913	913	5.12	2.22	0.29	0.45
18	A	636	636	7.44	4.24	0.62	0.76
19	A	430	430	2.76	4.57	0.49	0.65
20	A	324	324	7.18	3.82	0.75	0.86
21	A	115	115	0.97	5.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15649.2 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 15649.2 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 B97D3/6-311G*

A	B	C
0.92899	0.14007	0.13556

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

Geometric Data calculated at B97D3/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.438	0.314
C2	0.648	-0.376	0.248
C3	1.813	0.086	-0.216
F4	-1.658	-0.231	-0.341
H5	2.714	-0.526	-0.218
H6	1.912	1.101	-0.605
H7	0.568	-1.397	0.625
H8	-0.928	0.587	1.356
H9	-0.475	1.418	-0.166

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4959	2.5002	1.4094	3.4967	2.7604	2.2004	1.1007	1.0985
C2	1.4959		1.3358	2.3851	2.1225	2.1222	1.0924	2.1537	2.1560
C3	2.5002	1.3358		3.4881	1.0892	1.0912	2.1117	3.1986	2.6475
F4	1.4094	2.3851	3.4881		4.3838	3.8199	2.6927	2.0206	2.0367
H5	3.4967	2.1225	1.0892	4.3838		1.8545	2.4648	4.1200	3.7347
H6	2.7604	2.1222	1.0912	3.8199	1.8545		3.0923	3.4889	2.4476
H7	2.2004	1.0924	2.1117	2.6927	2.4648	3.0923		2.5899	3.1045
H8	1.1007	2.1537	3.1986	2.0206	4.1200	3.4889	2.5899		1.7920
H9	1.0985	2.1560	2.6475	2.0367	3.7347	2.4476	3.1045	1.7920

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	123.908	C1	C2	H7	115.570
C2	C1	F4	110.328	C2	C1	H8	111.171
C2	C1	H9	111.491	C2	C3	H5	121.823
C2	C3	H6	121.629	C3	C2	H7	120.514
F4	C1	H8	106.572	F4	C1	H9	107.965
H5	C3	H6	116.546

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	C	-0.187
3	C	-0.406
4	F	-0.271
5	H	0.206
6	H	0.198
7	H	0.189
8	H	0.188
9	H	0.186

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

	x	y	z	Total
	1.484	0.726	0.842	1.854
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.601	-1.092	-1.803
y	-1.092	-22.384	-0.995
z	-1.803	-0.995	-24.688

Traceless
	x	y	z
x	-2.065	-1.092	-1.803
y	-1.092	2.760	-0.995
z	-1.803	-0.995	-0.696

Polar
3z²-r²	-1.391
x²-y²	-3.217
xy	-1.092
xz	-1.803
yz	-0.995

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

	x	y	z
x	6.827	0.175	-0.868
y	0.175	4.763	-0.501
z	-0.868	-0.501	3.748

<r²> (average value of r²) Å²

<r²>	90.026
(<r²>)^1/2	9.488

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

using model chemistry: B97D3/6-311G*

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: B97D3/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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