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 M06-2X/6-311G**

	hartrees
Energy at 0K	-217.102739
Energy at 298.15K
HF Energy	-217.102739
Nuclear repulsion energy	116.952209

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 M06-2X/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'	3271	3271	3.05	52.73	0.71	0.83
2	A'	3186	3186	4.64	158.14	0.16	0.28
3	A'	3173	3173	4.83	23.60	0.69	0.82
4	A'	3058	3058	29.25	161.77	0.11	0.19
5	A'	1749	1749	3.89	21.46	0.13	0.23
6	A'	1510	1510	4.62	12.73	0.64	0.78
7	A'	1451	1451	9.16	9.95	0.57	0.72
8	A'	1426	1426	10.48	4.74	0.75	0.86
9	A'	1319	1319	0.22	15.84	0.32	0.48
10	A'	1162	1162	61.43	2.15	0.75	0.86
11	A'	1027	1027	30.77	4.68	0.72	0.84
12	A'	927	927	1.01	4.54	0.12	0.22
13	A'	618	618	6.31	1.74	0.74	0.85
14	A'	284	284	2.79	1.16	0.54	0.70
15	A"	3100	3100	25.24	86.36	0.75	0.86
16	A"	1280	1280	0.13	7.74	0.75	0.86
17	A"	1058	1058	15.02	1.34	0.75	0.86
18	A"	1032	1032	7.17	0.01	0.75	0.86
19	A"	980	980	54.92	0.98	0.75	0.86
20	A"	570	570	11.54	6.62	0.75	0.86
21	A"	186	186	3.24	3.84	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16182.9 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16182.9 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 M06-2X/6-311G**

A	B	C
0.57656	0.20405	0.15512

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

Geometric Data calculated at M06-2X/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	1.318	0.829	0.000
F4	-0.261	-1.401	0.000
H5	1.965	1.697	0.000
H6	1.780	-0.151	0.000
H7	-0.468	1.937	0.000
H8	-1.585	-0.180	0.888
H9	-1.585	-0.180	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4951	2.4875	1.3800	3.4755	2.7256	2.1922	1.0946	1.0946
C2	1.4951		1.3243	2.3714	2.1003	2.0957	1.0869	2.1421	2.1421
C3	2.4875	1.3243		2.7329	1.0825	1.0831	2.1016	3.1990	3.1990
F4	1.3800	2.3714	2.7329		3.8152	2.3937	3.3445	2.0085	2.0085
H5	3.4755	2.1003	1.0825	3.8152		1.8570	2.4446	4.1124	4.1124
H6	2.7256	2.0957	1.0831	2.3937	1.8570		3.0675	3.4802	3.4802
H7	2.1922	1.0869	2.1016	3.3445	2.4446	3.0675		2.5524	2.5524
H8	1.0946	2.1421	3.1990	2.0085	4.1124	3.4802	2.5524		1.7757
H9	1.0946	2.1421	3.1990	2.0085	4.1124	3.4802	2.5524	1.7757

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	123.725	C1	C2	H7	115.300
C2	C1	F4	111.071	C2	C1	H8	110.665
C2	C1	H9	110.665	C2	C3	H5	121.211
C2	C3	H6	120.719	C3	C2	H7	120.975
F4	C1	H8	107.959	F4	C1	H9	107.959
H5	C3	H6	118.069

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.093
2	C	-0.262
3	C	-0.236
4	F	-0.284
5	H	0.135
6	H	0.148
7	H	0.138
8	H	0.133
9	H	0.133

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

	x	y	z	Total
	-0.927	1.509	0.000	1.770
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.038	-0.305	0.000
y	-0.305	-25.265	0.000
z	0.000	0.000	-25.189

Traceless
	x	y	z
x	4.189	-0.305	0.000
y	-0.305	-2.151	0.000
z	0.000	0.000	-2.037

Polar
3z²-r²	-4.075
x²-y²	4.227
xy	-0.305
xz	0.000
yz	0.000

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

	x	y	z
x	6.763	0.225	0.000
y	0.225	4.675	0.000
z	0.000	0.000	3.314

<r²> (average value of r²) Å²

<r²>	79.375
(<r²>)^1/2	8.909

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at M06-2X/6-311G**

	hartrees
Energy at 0K	-217.100929
Energy at 298.15K
HF Energy	-217.100929
Nuclear repulsion energy	114.436275

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 M06-2X/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	3255	3255	7.87	60.72	0.60	0.75
2	A	3186	3186	4.37	107.44	0.27	0.42
3	A	3163	3163	5.92	68.45	0.14	0.25
4	A	3122	3122	21.79	66.41	0.73	0.84
5	A	3068	3068	29.29	122.11	0.09	0.17
6	A	1749	1749	0.56	20.87	0.14	0.25
7	A	1512	1512	2.39	6.24	0.73	0.84
8	A	1469	1469	25.28	8.04	0.65	0.79
9	A	1405	1405	12.52	4.45	0.46	0.63
10	A	1315	1315	0.12	12.19	0.38	0.55
11	A	1283	1283	3.59	11.63	0.72	0.84
12	A	1186	1186	2.46	1.57	0.70	0.82
13	A	1102	1102	122.21	4.74	0.61	0.75
14	A	1046	1046	19.06	1.42	0.75	0.85
15	A	998	998	5.85	1.19	0.26	0.42
16	A	986	986	56.76	1.02	0.36	0.53
17	A	934	934	3.00	2.49	0.14	0.25
18	A	660	660	8.40	3.89	0.62	0.77
19	A	445	445	2.86	4.26	0.48	0.65
20	A	331	331	6.77	2.83	0.75	0.86
21	A	116	116	1.21	5.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16165.1 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16165.1 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 M06-2X/6-311G**

A	B	C
0.95735	0.14252	0.13712

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

Geometric Data calculated at M06-2X/6-311G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.444	0.295
C2	0.642	-0.378	0.235
C3	1.804	0.085	-0.202
F4	-1.646	-0.233	-0.322
H5	2.697	-0.527	-0.203
H6	1.902	1.101	-0.573
H7	0.548	-1.399	0.594
H8	-0.906	0.621	1.331
H9	-0.468	1.402	-0.212

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4941	2.4851	1.3871	3.4771	2.7331	2.1942	1.0938	1.0924
C2	1.4941		1.3252	2.3592	2.1065	2.1045	1.0864	2.1438	2.1449
C3	2.4851	1.3252		3.4668	1.0830	1.0855	2.1010	3.1593	2.6261
F4	1.3871	2.3592	3.4668		4.3547	3.7995	2.6484	2.0027	2.0184
H5	3.4771	2.1065	1.0830	4.3547		1.8491	2.4520	4.0808	3.7069
H6	2.7331	2.1045	1.0855	3.7995	1.8491		3.0734	3.4268	2.4169
H7	2.1942	1.0864	2.1010	2.6484	2.4520	3.0734		2.5958	3.0869
H8	1.0938	2.1438	3.1593	2.0027	4.0808	3.4268	2.5958		1.7839
H9	1.0924	2.1449	2.6261	2.0184	3.7069	2.4169	3.0869	1.7839

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	123.526	C1	C2	H7	115.583
C2	C1	F4	109.877	C2	C1	H8	110.924
C2	C1	H9	111.090	C2	C3	H5	121.699
C2	C3	H6	121.295	C3	C2	H7	120.882
F4	C1	H8	107.064	F4	C1	H9	108.399
H5	C3	H6	117.005

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.070
2	C	-0.206
3	C	-0.250
4	F	-0.289
5	H	0.141
6	H	0.135
7	H	0.146
8	H	0.129
9	H	0.123

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

	x	y	z	Total
	1.509	0.803	0.832	1.901
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.715	-1.155	-1.832
y	-1.155	-22.359	-0.988
z	-1.832	-0.988	-24.799

Traceless
	x	y	z
x	-2.136	-1.155	-1.832
y	-1.155	2.898	-0.988
z	-1.832	-0.988	-0.761

Polar
3z²-r²	-1.523
x²-y²	-3.356
xy	-1.155
xz	-1.832
yz	-0.988

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

	x	y	z
x	6.505	0.231	-0.800
y	0.231	4.616	-0.460
z	-0.800	-0.460	3.669

<r²> (average value of r²) Å²

<r²>	88.923
(<r²>)^1/2	9.430

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

using model chemistry: M06-2X/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: M06-2X/6-311G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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