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 mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-217.098477
Energy at 298.15K
HF Energy	-217.098477
Nuclear repulsion energy	116.384253

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 mPW1PW91/6-31+G**

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'	3289	3130	4.35	55.05	0.72	0.83
2	A'	3198	3044	4.11	167.75	0.15	0.25
3	A'	3184	3030	9.93	34.08	0.64	0.78
4	A'	3059	2911	33.77	170.04	0.12	0.21
5	A'	1742	1658	5.76	38.73	0.06	0.11
6	A'	1500	1428	4.89	15.36	0.62	0.77
7	A'	1453	1383	7.63	10.52	0.47	0.64
8	A'	1418	1349	13.00	8.07	0.75	0.86
9	A'	1320	1256	0.27	18.58	0.26	0.41
10	A'	1145	1089	60.15	1.86	0.75	0.86
11	A'	1019	970	44.19	5.54	0.73	0.84
12	A'	923	879	2.02	5.18	0.05	0.09
13	A'	612	582	5.99	2.13	0.72	0.84
14	A'	258	246	2.59	1.36	0.55	0.71
15	A"	3103	2953	20.99	95.51	0.75	0.86
16	A"	1266	1205	0.02	7.05	0.75	0.86
17	A"	1045	995	15.26	1.53	0.75	0.86
18	A"	1022	973	11.74	0.06	0.75	0.86
19	A"	964	917	55.53	2.84	0.75	0.86
20	A"	562	535	14.12	3.29	0.75	0.86
21	A"	174	166	3.88	1.58	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16127.1 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 15349.8 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 mPW1PW91/6-31+G**

A	B	C
0.57900	0.19942	0.15260

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.206	0.000
C2	0.000	0.951	0.000
C3	1.327	0.853	0.000
F4	-0.269	-1.418	0.000
H5	1.952	1.738	0.000
H6	1.819	-0.114	0.000
H7	-0.483	1.926	0.000
H8	-1.586	-0.186	0.888
H9	-1.586	-0.186	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4919	2.5045	1.3871	3.4871	2.7633	2.1809	1.0965	1.0965
C2	1.4919		1.3307	2.3842	2.1050	2.1074	1.0887	2.1435	2.1435
C3	2.5045	1.3307		2.7759	1.0840	1.0842	2.1047	3.2175	3.2175
F4	1.3871	2.3842	2.7759		3.8599	2.4623	3.3514	2.0103	2.0103
H5	3.4871	2.1050	1.0840	3.8599		1.8568	2.4425	4.1241	4.1241
H6	2.7633	2.1074	1.0842	2.4623	1.8568		3.0758	3.5195	3.5195
H7	2.1809	1.0887	2.1047	3.3514	2.4425	3.0758		2.5426	2.5426
H8	1.0965	2.1435	3.2175	2.0103	4.1241	3.5195	2.5426		1.7758
H9	1.0965	2.1435	3.2175	2.0103	4.1241	3.5195	2.5426	1.7758

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	124.970	C1	C2	H7	114.462
C2	C1	F4	111.761	C2	C1	H8	110.885
C2	C1	H9	110.885	C2	C3	H5	120.985
C2	C3	H6	121.198	C3	C2	H7	120.568
F4	C1	H8	107.501	F4	C1	H9	107.501
H5	C3	H6	117.818

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.164
2	C	-0.021
3	C	-0.332
4	F	-0.320
5	H	0.160
6	H	0.180
7	H	0.164
8	H	0.167
9	H	0.167

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

	x	y	z	Total
	-0.962	1.643	0.000	1.904
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.975	-0.314	0.000
y	-0.314	-25.640	0.000
z	0.000	0.000	-25.486

Traceless
	x	y	z
x	4.588	-0.314	0.000
y	-0.314	-2.409	0.000
z	0.000	0.000	-2.179

Polar
3z²-r²	-4.357
x²-y²	4.665
xy	-0.314
xz	0.000
yz	0.000

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

	x	y	z
x	7.199	0.240	0.000
y	0.240	5.020	0.000
z	0.000	0.000	4.183

<r²> (average value of r²) Å²

<r²>	80.480
(<r²>)^1/2	8.971

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at mPW1PW91/6-31+G**

	hartrees
Energy at 0K	-217.098442
Energy at 298.15K
HF Energy	-217.098442
Nuclear repulsion energy	114.081023

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 mPW1PW91/6-31+G**

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	3273	3115	9.73	65.18	0.61	0.76
2	A	3201	3047	6.04	112.72	0.25	0.40
3	A	3178	3025	8.47	72.45	0.15	0.26
4	A	3137	2986	19.50	73.50	0.73	0.84
5	A	3076	2927	31.25	125.61	0.09	0.17
6	A	1739	1655	0.45	42.27	0.07	0.14
7	A	1510	1437	3.81	6.03	0.72	0.84
8	A	1468	1397	19.71	11.95	0.55	0.71
9	A	1393	1326	16.39	6.64	0.43	0.60
10	A	1320	1256	0.06	14.48	0.33	0.50
11	A	1270	1208	3.78	12.00	0.68	0.81
12	A	1188	1131	2.22	1.29	0.60	0.75
13	A	1054	1003	129.84	6.81	0.52	0.68
14	A	1033	984	35.39	2.25	0.66	0.79
15	A	993	945	2.35	1.84	0.08	0.15
16	A	975	928	63.00	2.43	0.62	0.76
17	A	935	890	3.06	2.88	0.15	0.26
18	A	659	627	8.68	2.28	0.52	0.68
19	A	436	415	2.94	3.83	0.43	0.60
20	A	331	315	7.89	1.67	0.75	0.86
21	A	114	109	1.15	3.56	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16140.7 cm^-1
Scaled (by 0.9518) Zero Point Vibrational Energy (zpe) 15362.7 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 mPW1PW91/6-31+G**

A	B	C
0.93264	0.14179	0.13733

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

Geometric Data calculated at mPW1PW91/6-31+G**

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.432	0.319
C2	0.644	-0.379	0.246
C3	1.802	0.091	-0.215
F4	-1.645	-0.226	-0.344
H5	2.700	-0.517	-0.222
H6	1.893	1.105	-0.597
H7	0.571	-1.399	0.616
H8	-0.933	0.567	1.355
H9	-0.477	1.411	-0.150

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4903	2.4882	1.3988	3.4799	2.7432	2.1954	1.0952	1.0934
C2	1.4903		1.3319	2.3693	2.1128	2.1139	1.0876	2.1479	2.1489
C3	2.4882	1.3319		3.4645	1.0844	1.0865	2.1042	3.1895	2.6343
F4	1.3988	2.3693	3.4645		4.3569	3.7882	2.6851	2.0057	2.0207
H5	3.4799	2.1128	1.0844	4.3569		1.8496	2.4523	4.1062	3.7167
H6	2.7432	2.1139	1.0865	3.7882	1.8496		3.0798	3.4762	2.4306
H7	2.1954	1.0876	2.1042	2.6851	2.4523	3.0798		2.5831	3.0953
H8	1.0952	2.1479	3.1895	2.0057	4.1062	3.4762	2.5831		1.7848
H9	1.0934	2.1489	2.6343	2.0207	3.7167	2.4306	3.0953	1.7848

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	123.588	C1	C2	H7	115.902
C2	C1	F4	110.150	C2	C1	H8	111.435
C2	C1	H9	111.626	C2	C3	H5	121.603
C2	C3	H6	121.544	C3	C2	H7	120.499
F4	C1	H8	106.432	F4	C1	H9	107.722
H5	C3	H6	116.851

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at mPW1PW91/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	-0.191
2	C	0.028
3	C	-0.350
4	F	-0.303
5	H	0.167
6	H	0.159
7	H	0.174
8	H	0.161
9	H	0.155

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

	x	y	z	Total
	1.662	0.836	0.945	2.087
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.000	-1.299	-2.150
y	-1.299	-22.461	-1.100
z	-2.150	-1.100	-25.046

Traceless
	x	y	z
x	-2.247	-1.299	-2.150
y	-1.299	3.062	-1.100
z	-2.150	-1.100	-0.815

Polar
3z²-r²	-1.631
x²-y²	-3.539
xy	-1.299
xz	-2.150
yz	-1.100

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

	x	y	z
x	7.097	0.343	-0.713
y	0.343	4.987	-0.290
z	-0.713	-0.290	4.513

<r²> (average value of r²) Å²

<r²>	89.337
(<r²>)^1/2	9.452

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

using model chemistry: mPW1PW91/6-31+G**

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: mPW1PW91/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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