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 wB97X-D/CEP-121G*

	hartrees
Energy at 0K	-44.131109
Energy at 298.15K
HF Energy	-44.131109
Nuclear repulsion energy	64.881584

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 wB97X-D/CEP-121G*

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	13.91	61.16	0.72	0.84
2	A'	3161	3161	10.66	191.17	0.15	0.26
3	A'	3148	3148	26.97	30.87	0.68	0.81
4	A'	3049	3049	51.38	182.54	0.12	0.21
5	A'	1719	1719	5.44	31.37	0.15	0.26
6	A'	1519	1519	3.05	15.83	0.62	0.77
7	A'	1453	1453	9.55	14.46	0.50	0.66
8	A'	1431	1431	14.55	7.49	0.74	0.85
9	A'	1312	1312	0.37	23.94	0.31	0.48
10	A'	1139	1139	57.95	2.31	0.75	0.86
11	A'	1017	1017	43.78	6.26	0.70	0.83
12	A'	906	906	1.59	5.73	0.11	0.20
13	A'	608	608	6.85	2.27	0.73	0.85
14	A'	265	265	2.50	1.49	0.57	0.73
15	A"	3093	3093	44.41	98.05	0.75	0.86
16	A"	1273	1273	0.05	9.40	0.75	0.86
17	A"	1050	1050	16.75	1.48	0.75	0.86
18	A"	1024	1024	13.97	0.13	0.75	0.86
19	A"	958	958	55.85	2.09	0.75	0.86
20	A"	558	558	12.61	7.89	0.75	0.86
21	A"	162	162	3.53	4.19	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16045.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16045.9 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 wB97X-D/CEP-121G*

A	B	C
0.57272	0.19720	0.15089

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

Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	-0.211	0.000
C2	0.000	0.961	0.000
C3	1.331	0.859	0.000
F4	-0.267	-1.427	0.000
H5	1.960	1.745	0.000
H6	1.822	-0.112	0.000
H7	-0.484	1.939	0.000
H8	-1.591	-0.189	0.891
H9	-1.591	-0.189	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5084	2.5192	1.3943	3.5066	2.7732	2.1997	1.0981	1.0981
C2	1.5084		1.3350	2.4024	2.1115	2.1138	1.0916	2.1560	2.1560
C3	2.5192	1.3350		2.7887	1.0874	1.0872	2.1126	3.2298	3.2298
F4	1.3943	2.4024	2.7887		3.8761	2.4682	3.3727	2.0196	2.0196
H5	3.5066	2.1115	1.0874	3.8761		1.8623	2.4524	4.1412	4.1412
H6	2.7732	2.1138	1.0872	2.4682	1.8623		3.0859	3.5280	3.5280
H7	2.1997	1.0916	2.1126	3.3727	2.4524	3.0859		2.5589	2.5589
H8	1.0981	2.1560	3.2298	2.0196	4.1412	3.5280	2.5589		1.7822
H9	1.0981	2.1560	3.2298	2.0196	4.1412	3.5280	2.5589	1.7822

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	124.640	C1	C2	H7	114.628
C2	C1	F4	111.654	C2	C1	H8	110.631
C2	C1	H9	110.631	C2	C3	H5	120.968
C2	C3	H6	121.205	C3	C2	H7	120.732
F4	C1	H8	107.656	F4	C1	H9	107.656
H5	C3	H6	117.827

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.056
2	C	-0.089
3	C	-0.463
4	F	-0.292
5	H	0.177
6	H	0.205
7	H	0.191
8	H	0.163
9	H	0.163

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

	x	y	z	Total
	-0.923	1.608	0.000	1.854
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.609	-0.357	0.000
y	-0.357	-25.135	0.000
z	0.000	0.000	-25.146

Traceless
	x	y	z
x	4.532	-0.357	0.000
y	-0.357	-2.258	0.000
z	0.000	0.000	-2.274

Polar
3z²-r²	-4.547
x²-y²	4.527
xy	-0.357
xz	0.000
yz	0.000

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

	x	y	z
x	7.313	0.230	0.000
y	0.230	4.880	0.000
z	0.000	0.000	3.554

<r²> (average value of r²) Å²

<r²>	67.959
(<r²>)^1/2	8.244

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/CEP-121G*

	hartrees
Energy at 0K	-44.130968
Energy at 298.15K
HF Energy	-44.130968
Nuclear repulsion energy	63.631473

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 wB97X-D/CEP-121G*

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	3231	3231	25.66	73.50	0.58	0.74
2	A	3168	3168	17.06	115.91	0.27	0.42
3	A	3138	3138	25.22	98.54	0.15	0.26
4	A	3117	3117	33.07	76.42	0.74	0.85
5	A	3062	3062	48.97	132.07	0.09	0.16
6	A	1718	1718	0.55	31.32	0.15	0.26
7	A	1523	1523	2.33	6.73	0.69	0.82
8	A	1472	1472	26.99	11.73	0.59	0.74
9	A	1405	1405	17.56	7.43	0.39	0.57
10	A	1313	1313	0.08	17.58	0.36	0.52
11	A	1276	1276	3.75	15.73	0.70	0.82
12	A	1185	1185	2.23	1.76	0.73	0.85
13	A	1053	1053	137.69	6.07	0.59	0.74
14	A	1035	1035	31.88	2.08	0.73	0.85
15	A	987	987	3.00	1.84	0.15	0.26
16	A	971	971	62.72	1.71	0.63	0.77
17	A	930	930	3.84	3.44	0.14	0.25
18	A	653	653	8.35	4.61	0.61	0.76
19	A	436	436	2.37	4.70	0.47	0.64
20	A	332	332	7.74	3.34	0.75	0.86
21	A	111	111	1.12	6.41	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16056.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16056.9 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 wB97X-D/CEP-121G*

A	B	C
0.92317	0.14027	0.13578

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

Geometric Data calculated at wB97X-D/CEP-121G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.610	0.435	0.320
C2	0.651	-0.385	0.246
C3	1.811	0.094	-0.216
F4	-1.655	-0.227	-0.345
H5	2.713	-0.513	-0.225
H6	1.896	1.112	-0.596
H7	0.579	-1.408	0.614
H8	-0.933	0.571	1.360
H9	-0.477	1.415	-0.152

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5059	2.5023	1.4045	3.4982	2.7526	2.2132	1.0971	1.0959
C2	1.5059		1.3364	2.3859	2.1188	2.1208	1.0902	2.1593	2.1611
C3	2.5023	1.3364		3.4828	1.0876	1.0900	2.1121	3.1993	2.6425
F4	1.4045	2.3859	3.4828		4.3789	3.8035	2.7031	2.0155	2.0303
H5	3.4982	2.1188	1.0876	4.3789		1.8560	2.4614	4.1206	3.7283
H6	2.7526	2.1208	1.0900	3.8035	1.8560		3.0902	3.4816	2.4334
H7	2.2132	1.0902	2.1121	2.7031	2.4614	3.0902		2.5997	3.1104
H8	1.0971	2.1593	3.1993	2.0155	4.1206	3.4816	2.5997		1.7903
H9	1.0959	2.1611	2.6425	2.0303	3.7283	2.4334	3.1104	1.7903

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	123.269	C1	C2	H7	116.049
C2	C1	F4	110.079	C2	C1	H8	111.134
C2	C1	H9	111.355	C2	C3	H5	121.533
C2	C3	H6	121.534	C3	C2	H7	120.672
F4	C1	H8	106.712	F4	C1	H9	107.950
H5	C3	H6	116.933

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	C	-0.014
3	C	-0.498
4	F	-0.299
5	H	0.184
6	H	0.191
7	H	0.206
8	H	0.155
9	H	0.164

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

	x	y	z	Total
	1.607	0.804	0.923	2.020
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.490	-1.197	-2.061
y	-1.197	-22.071	-1.105
z	-2.061	-1.105	-24.691

Traceless
	x	y	z
x	-2.109	-1.197	-2.061
y	-1.197	3.020	-1.105
z	-2.061	-1.105	-0.911

Polar
3z²-r²	-1.822
x²-y²	-3.419
xy	-1.197
xz	-2.061
yz	-1.105

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

	x	y	z
x	6.966	0.358	-0.908
y	0.358	4.874	-0.504
z	-0.908	-0.504	3.986

<r²> (average value of r²) Å²

<r²>	74.782
(<r²>)^1/2	8.648

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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

using model chemistry: wB97X-D/CEP-121G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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