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 mPW1PW91/6-311G*

	hartrees
Energy at 0K	-217.132456
Energy at 298.15K
HF Energy	-217.132456
Nuclear repulsion energy	116.802848

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 mPW1PW91/6-311G*

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'	3266	3117	8.57	53.88	0.72	0.84
2	A'	3180	3035	6.04	156.04	0.15	0.26
3	A'	3165	3020	15.05	31.62	0.70	0.82
4	A'	3047	2908	43.31	168.47	0.12	0.21
5	A'	1745	1666	4.58	21.18	0.13	0.23
6	A'	1518	1449	4.62	15.79	0.60	0.75
7	A'	1459	1392	8.30	11.91	0.53	0.69
8	A'	1435	1369	12.49	7.24	0.74	0.85
9	A'	1327	1266	0.11	16.93	0.32	0.49
10	A'	1151	1099	55.13	2.02	0.75	0.86
11	A'	1026	979	40.08	4.72	0.70	0.82
12	A'	926	884	1.63	3.47	0.12	0.21
13	A'	618	590	5.90	1.76	0.74	0.85
14	A'	267	255	2.37	1.21	0.54	0.70
15	A"	3084	2944	37.38	97.00	0.75	0.86
16	A"	1281	1223	0.02	8.92	0.75	0.86
17	A"	1054	1006	12.59	1.13	0.75	0.86
18	A"	1030	983	13.00	0.13	0.75	0.86
19	A"	952	909	51.73	1.33	0.75	0.86
20	A"	563	537	12.25	7.29	0.75	0.86
21	A"	182	174	3.07	4.03	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16137.8 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 15401.9 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 mPW1PW91/6-311G*

A	B	C
0.58190	0.20140	0.15394

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.939	-0.206	0.000
C2	0.000	0.950	0.000
C3	1.321	0.845	0.000
F4	-0.268	-1.411	0.000
H5	1.955	1.723	0.000
H6	1.806	-0.123	0.000
H7	-0.479	1.928	0.000
H8	-1.583	-0.181	0.886
H9	-1.583	-0.181	-0.886

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4892	2.4918	1.3796	3.4780	2.7460	2.1824	1.0957	1.0957
C2	1.4892		1.3249	2.3767	2.1025	2.1012	1.0881	2.1381	2.1381
C3	2.4918	1.3249		2.7592	1.0835	1.0832	2.1000	3.2046	3.2046
F4	1.3796	2.3767	2.7592		3.8426	2.4410	3.3454	2.0069	2.0069
H5	3.4780	2.1025	1.0835	3.8426		1.8525	2.4427	4.1148	4.1148
H6	2.7460	2.1012	1.0832	2.4410	1.8525		3.0703	3.5034	3.5034
H7	2.1824	1.0881	2.1000	3.3454	2.4427	3.0703		2.5400	2.5400
H8	1.0957	2.1381	3.2046	2.0069	4.1148	3.5034	2.5400		1.7717
H9	1.0957	2.1381	3.2046	2.0069	4.1148	3.5034	2.5400	1.7717

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	124.510	C1	C2	H7	114.829
C2	C1	F4	111.824	C2	C1	H8	110.689
C2	C1	H9	110.689	C2	C3	H5	121.297
C2	C3	H6	121.182	C3	C2	H7	120.662
F4	C1	H8	107.794	F4	C1	H9	107.794
H5	C3	H6	117.521

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.103
2	C	-0.285
3	C	-0.426
4	F	-0.271
5	H	0.220
6	H	0.232
7	H	0.207
8	H	0.213
9	H	0.213

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

	x	y	z	Total
	-0.907	1.491	0.000	1.745
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.919	-0.348	0.000
y	-0.348	-25.043	0.000
z	0.000	0.000	-25.112

Traceless
	x	y	z
x	4.158	-0.348	0.000
y	-0.348	-2.027	0.000
z	0.000	0.000	-2.131

Polar
3z²-r²	-4.263
x²-y²	4.124
xy	-0.348
xz	0.000
yz	0.000

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

	x	y	z
x	6.807	0.266	0.000
y	0.266	4.664	0.000
z	0.000	0.000	3.242

<r²> (average value of r²) Å²

<r²>	79.735
(<r²>)^1/2	8.929

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-311G*

	hartrees
Energy at 0K	-217.131194
Energy at 298.15K
HF Energy	-217.131194
Nuclear repulsion energy	114.402168

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 mPW1PW91/6-311G*

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	3247	3098	16.75	63.07	0.61	0.76
2	A	3179	3034	9.20	113.25	0.27	0.42
3	A	3157	3013	14.23	67.48	0.15	0.26
4	A	3115	2973	30.13	72.41	0.71	0.83
5	A	3060	2920	41.73	125.09	0.11	0.20
6	A	1743	1663	0.61	21.01	0.15	0.25
7	A	1522	1452	2.49	7.37	0.69	0.82
8	A	1477	1410	24.17	9.57	0.62	0.77
9	A	1413	1348	13.96	5.02	0.51	0.68
10	A	1326	1265	0.12	13.07	0.39	0.56
11	A	1286	1227	3.84	13.24	0.71	0.83
12	A	1194	1140	2.07	1.27	0.74	0.85
13	A	1071	1023	119.35	4.70	0.61	0.75
14	A	1039	992	32.40	1.62	0.75	0.85
15	A	999	954	2.64	1.04	0.19	0.32
16	A	964	920	55.68	1.21	0.57	0.73
17	A	938	896	3.04	2.31	0.16	0.27
18	A	656	626	8.51	4.21	0.63	0.78
19	A	441	420	3.06	4.44	0.50	0.66
20	A	327	312	6.72	3.12	0.75	0.86
21	A	117	112	1.12	5.81	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16135.0 cm^-1
Scaled (by 0.9544) Zero Point Vibrational Energy (zpe) 15399.2 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 mPW1PW91/6-311G*

A	B	C
0.95944	0.14212	0.13699

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

Geometric Data calculated at mPW1PW91/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.438	0.298
C2	0.641	-0.374	0.235
C3	1.805	0.085	-0.204
F4	-1.648	-0.231	-0.326
H5	2.698	-0.529	-0.202
H6	1.914	1.098	-0.580
H7	0.553	-1.395	0.599
H8	-0.911	0.607	1.335
H9	-0.476	1.405	-0.196

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4884	2.4862	1.3886	3.4772	2.7470	2.1891	1.0948	1.0927
C2	1.4884		1.3261	2.3617	2.1086	2.1099	1.0873	2.1407	2.1444
C3	2.4862	1.3261		3.4700	1.0839	1.0860	2.0982	3.1652	2.6352
F4	1.3886	2.3617	3.4700		4.3587	3.8106	2.6566	2.0017	2.0168
H5	3.4772	2.1086	1.0839	4.3587		1.8455	2.4477	4.0838	3.7168
H6	2.7470	2.1099	1.0860	3.8106	1.8455		3.0752	3.4478	2.4397
H7	2.1891	1.0873	2.0982	2.6566	2.4477	3.0752		2.5878	3.0871
H8	1.0948	2.1407	3.1652	2.0017	4.0838	3.4478	2.5878		1.7803
H9	1.0927	2.1444	2.6352	2.0168	3.7168	2.4397	3.0871	1.7803

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	124.000	C1	C2	H7	115.530
C2	C1	F4	110.301	C2	C1	H8	111.017
C2	C1	H9	111.443	C2	C3	H5	121.753
C2	C3	H6	121.711	C3	C2	H7	120.458
F4	C1	H8	106.830	F4	C1	H9	108.146
H5	C3	H6	116.535

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.125
2	C	-0.232
3	C	-0.439
4	F	-0.277
5	H	0.227
6	H	0.218
7	H	0.215
8	H	0.207
9	H	0.206

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

	x	y	z	Total
	1.497	0.767	0.832	1.876
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.497	-1.117	-1.822
y	-1.117	-22.194	-1.034
z	-1.822	-1.034	-24.690

Traceless
	x	y	z
x	-2.055	-1.117	-1.822
y	-1.117	2.899	-1.034
z	-1.822	-1.034	-0.845

Polar
3z²-r²	-1.690
x²-y²	-3.303
xy	-1.117
xz	-1.822
yz	-1.034

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

	x	y	z
x	6.548	0.226	-0.826
y	0.226	4.591	-0.470
z	-0.826	-0.470	3.615

<r²> (average value of r²) Å²

<r²>	88.955
(<r²>)^1/2	9.432

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

using model chemistry: mPW1PW91/6-311G*

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: mPW1PW91/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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