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 mPW1PW91/TZVP

	hartrees
Energy at 0K	-217.164739
Energy at 298.15K
HF Energy	-217.164739
Nuclear repulsion energy	116.725419

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 mPW1PW91/TZVP

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'	3267	3117	3.64	51.66	0.71	0.83
2	A'	3179	3033	3.47	165.83	0.13	0.23
3	A'	3166	3020	8.66	31.52	0.64	0.78
4	A'	3041	2901	33.40	183.29	0.11	0.20
5	A'	1738	1658	5.47	30.15	0.09	0.16
6	A'	1500	1431	6.87	13.90	0.61	0.75
7	A'	1452	1386	6.79	12.01	0.45	0.62
8	A'	1422	1357	11.69	9.22	0.72	0.83
9	A'	1324	1263	0.20	18.09	0.28	0.44
10	A'	1146	1093	55.77	1.94	0.75	0.85
11	A'	1021	974	44.15	5.20	0.71	0.83
12	A'	921	878	1.79	4.02	0.08	0.14
13	A'	618	590	6.22	1.91	0.74	0.85
14	A'	264	252	2.34	1.40	0.56	0.72
15	A"	3079	2937	23.85	90.30	0.75	0.86
16	A"	1273	1215	0.06	8.75	0.75	0.86
17	A"	1050	1002	14.89	1.36	0.75	0.86
18	A"	1027	979	8.33	0.04	0.75	0.86
19	A"	967	922	52.41	1.33	0.75	0.86
20	A"	564	538	12.10	4.89	0.75	0.86
21	A"	174	166	3.44	2.35	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16096.0 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 15355.6 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 mPW1PW91/TZVP

A	B	C
0.58473	0.19997	0.15329

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.937	-0.209	0.000
C2	0.000	0.947	0.000
C3	1.320	0.856	0.000
F4	-0.268	-1.418	0.000
H5	1.941	1.743	0.000
H6	1.817	-0.105	0.000
H7	-0.488	1.918	0.000
H8	-1.581	-0.182	0.885
H9	-1.581	-0.182	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4883	2.4958	1.3812	3.4771	2.7556	2.1743	1.0952	1.0952
C2	1.4883		1.3232	2.3799	2.0973	2.0997	1.0868	2.1350	2.1350
C3	2.4958	1.3232		2.7734	1.0821	1.0824	2.0970	3.2059	3.2059
F4	1.3812	2.3799	2.7734		3.8555	2.4632	3.3431	2.0085	2.0085
H5	3.4771	2.0973	1.0821	3.8555		1.8523	2.4350	4.1097	4.1097
H6	2.7556	2.0997	1.0824	2.4632	1.8523		3.0672	3.5119	3.5119
H7	2.1743	1.0868	2.0970	3.3431	2.4350	3.0672		2.5278	2.5278
H8	1.0952	2.1350	3.2059	2.0085	4.1097	3.5119	2.5278		1.7709
H9	1.0952	2.1350	3.2059	2.0085	4.1097	3.5119	2.5278	1.7709

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	125.072	C1	C2	H7	114.302
C2	C1	F4	112.016	C2	C1	H8	110.541
C2	C1	H9	110.541	C2	C3	H5	121.051
C2	C3	H6	121.254	C3	C2	H7	120.627
F4	C1	H8	107.846	F4	C1	H9	107.846
H5	C3	H6	117.695

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.019
2	C	-0.146
3	C	-0.255
4	F	-0.240
5	H	0.119
6	H	0.140
7	H	0.132
8	H	0.115
9	H	0.115

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

	x	y	z	Total
	-0.936	1.587	0.000	1.842
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.075	-0.310	0.000
y	-0.310	-25.439	0.000
z	0.000	0.000	-25.234

Traceless
	x	y	z
x	4.262	-0.310	0.000
y	-0.310	-2.285	0.000
z	0.000	0.000	-1.977

Polar
3z²-r²	-3.954
x²-y²	4.364
xy	-0.310
xz	0.000
yz	0.000

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

	x	y	z
x	7.142	0.282	0.000
y	0.282	4.949	0.000
z	0.000	0.000	3.893

<r²> (average value of r²) Å²

<r²>	80.101
(<r²>)^1/2	8.950

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/TZVP

	hartrees
Energy at 0K	-217.164334
Energy at 298.15K
HF Energy	-217.164334
Nuclear repulsion energy	114.450691

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 mPW1PW91/TZVP

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	3250	3101	9.16	60.55	0.60	0.75
2	A	3180	3034	5.82	112.88	0.24	0.39
3	A	3160	3014	7.92	75.26	0.13	0.24
4	A	3112	2969	21.69	70.01	0.70	0.83
5	A	3056	2915	32.35	135.31	0.09	0.17
6	A	1736	1656	0.50	30.51	0.10	0.18
7	A	1505	1436	3.32	6.28	0.65	0.79
8	A	1468	1401	22.25	9.93	0.55	0.71
9	A	1403	1338	12.82	5.38	0.48	0.65
10	A	1324	1263	0.07	13.98	0.35	0.52
11	A	1279	1220	3.69	11.94	0.68	0.81
12	A	1189	1135	2.25	1.28	0.72	0.84
13	A	1057	1009	125.94	5.67	0.56	0.72
14	A	1041	993	29.46	1.90	0.69	0.82
15	A	994	949	2.60	1.48	0.13	0.22
16	A	979	934	58.63	1.05	0.52	0.69
17	A	935	892	3.33	2.32	0.14	0.25
18	A	664	634	7.84	2.93	0.59	0.74
19	A	438	418	2.58	3.98	0.47	0.64
20	A	333	318	6.94	2.28	0.75	0.86
21	A	115	110	1.07	4.36	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16109.8 cm^-1
Scaled (by 0.954) Zero Point Vibrational Energy (zpe) 15368.8 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 mPW1PW91/TZVP

A	B	C
0.94164	0.14252	0.13809

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

Geometric Data calculated at mPW1PW91/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.426	0.318
C2	0.645	-0.378	0.242
C3	1.796	0.092	-0.214
F4	-1.642	-0.223	-0.343
H5	2.693	-0.513	-0.223
H6	1.885	1.105	-0.592
H7	0.572	-1.398	0.609
H8	-0.923	0.558	1.356
H9	-0.471	1.408	-0.141

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4874	2.4805	1.3915	3.4708	2.7357	2.1897	1.0940	1.0920
C2	1.4874		1.3243	2.3661	2.1049	2.1056	1.0858	2.1389	2.1406
C3	2.4805	1.3243		3.4547	1.0825	1.0846	2.0960	3.1740	2.6217
F4	1.3915	2.3661	3.4547		4.3470	3.7770	2.6817	2.0035	2.0181
H5	3.4708	2.1049	1.0825	4.3470		1.8456	2.4441	4.0888	3.7024
H6	2.7357	2.1056	1.0846	3.7770	1.8456		3.0705	3.4614	2.4177
H7	2.1897	1.0858	2.0960	2.6817	2.4441	3.0705		2.5726	3.0859
H8	1.0940	2.1389	3.1740	2.0035	4.0888	3.4614	2.5726		1.7802
H9	1.0920	2.1406	2.6217	2.0181	3.7024	2.4177	3.0859	1.7802

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	123.715	C1	C2	H7	115.753
C2	C1	F4	110.500	C2	C1	H8	110.988
C2	C1	H9	111.249	C2	C3	H5	121.664
C2	C3	H6	121.561	C3	C2	H7	120.522
F4	C1	H8	106.815	F4	C1	H9	108.097
H5	C3	H6	116.774

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/TZVP Charges (e)

Number	Element	Mulliken
1	C	-0.009
2	C	-0.098
3	C	-0.268
4	F	-0.239
5	H	0.125
6	H	0.126
7	H	0.145
8	H	0.109
9	H	0.109

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

	x	y	z	Total
	1.590	0.784	0.905	1.990
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.836	-1.221	-2.014
y	-1.221	-22.391	-1.046
z	-2.014	-1.046	-24.841

Traceless
	x	y	z
x	-2.220	-1.221	-2.014
y	-1.221	2.948	-1.046
z	-2.014	-1.046	-0.728

Polar
3z²-r²	-1.455
x²-y²	-3.445
xy	-1.221
xz	-2.014
yz	-1.046

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

	x	y	z
x	6.929	0.300	-0.770
y	0.300	4.884	-0.373
z	-0.770	-0.373	4.249

<r²> (average value of r²) Å²

<r²>	88.825
(<r²>)^1/2	9.425

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

using model chemistry: mPW1PW91/TZVP

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: mPW1PW91/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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