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/TZVP

	hartrees
Energy at 0K	-217.151794
Energy at 298.15K
HF Energy	-217.151794
Nuclear repulsion energy	116.576622

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/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'	3264	3117	4.09	51.32	0.71	0.83
2	A'	3179	3036	4.54	171.84	0.15	0.25
3	A'	3165	3022	8.02	23.32	0.74	0.85
4	A'	3044	2907	34.07	177.00	0.11	0.19
5	A'	1748	1670	5.45	31.04	0.09	0.17
6	A'	1506	1439	5.94	13.21	0.63	0.77
7	A'	1459	1393	7.04	11.52	0.46	0.63
8	A'	1429	1364	11.83	8.18	0.73	0.84
9	A'	1331	1271	0.21	18.28	0.29	0.44
10	A'	1145	1093	52.48	1.80	0.75	0.86
11	A'	1025	979	49.46	5.25	0.71	0.83
12	A'	915	874	1.99	4.40	0.08	0.14
13	A'	621	593	6.95	2.01	0.75	0.85
14	A'	271	259	2.45	1.41	0.56	0.72
15	A"	3086	2947	24.57	87.06	0.75	0.86
16	A"	1280	1222	0.03	8.76	0.75	0.86
17	A"	1058	1010	14.06	1.60	0.75	0.86
18	A"	1029	983	7.84	0.05	0.75	0.86
19	A"	978	934	57.42	1.43	0.75	0.86
20	A"	566	541	11.90	4.98	0.75	0.86
21	A"	167	159	3.43	2.48	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16132.0 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 15406.0 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/TZVP

A	B	C
0.58521	0.19883	0.15267

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.937	-0.213	0.000
C2	0.000	0.949	0.000
C3	1.319	0.864	0.000
F4	-0.266	-1.422	0.000
H5	1.935	1.753	0.000
H6	1.822	-0.096	0.000
H7	-0.492	1.918	0.000
H8	-1.579	-0.186	0.887
H9	-1.579	-0.186	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4931	2.5005	1.3826	3.4816	2.7616	2.1774	1.0948	1.0948
C2	1.4931		1.3221	2.3858	2.0960	2.0999	1.0869	2.1375	2.1375
C3	2.5005	1.3221		2.7817	1.0824	1.0828	2.0959	3.2077	3.2077
F4	1.3826	2.3858	2.7817		3.8641	2.4736	3.3477	2.0090	2.0090
H5	3.4816	2.0960	1.0824	3.8641		1.8528	2.4329	4.1111	4.1111
H6	2.7616	2.0999	1.0828	2.4736	1.8528		3.0673	3.5156	3.5156
H7	2.1774	1.0869	2.0959	3.3477	2.4329	3.0673		2.5293	2.5293
H8	1.0948	2.1375	3.2077	2.0090	4.1111	3.5156	2.5293		1.7735
H9	1.0948	2.1375	3.2077	2.0090	4.1111	3.5156	2.5293	1.7735

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	125.190	C1	C2	H7	114.194
C2	C1	F4	112.069	C2	C1	H8	110.421
C2	C1	H9	110.421	C2	C3	H5	120.988
C2	C3	H6	121.339	C3	C2	H7	120.616
F4	C1	H8	107.810	F4	C1	H9	107.810
H5	C3	H6	117.673

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.026
2	C	-0.153
3	C	-0.276
4	F	-0.246
5	H	0.126
6	H	0.148
7	H	0.144
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
	-0.941	1.607	0.000	1.862
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.058	-0.302	0.000
y	-0.302	-25.497	0.000
z	0.000	0.000	-25.249

Traceless
	x	y	z
x	4.315	-0.302	0.000
y	-0.302	-2.344	0.000
z	0.000	0.000	-1.971

Polar
3z²-r²	-3.942
x²-y²	4.439
xy	-0.302
xz	0.000
yz	0.000

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

	x	y	z
x	7.150	0.255	0.000
y	0.255	4.943	0.000
z	0.000	0.000	3.927

<r²> (average value of r²) Å²

<r²>	80.351
(<r²>)^1/2	8.964

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/TZVP

	hartrees
Energy at 0K	-217.151496
Energy at 298.15K
HF Energy	-217.151496
Nuclear repulsion energy	114.377320

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/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	3248	3102	9.70	59.82	0.59	0.74
2	A	3183	3040	5.72	111.87	0.25	0.40
3	A	3156	3014	8.05	74.62	0.14	0.24
4	A	3112	2972	23.15	69.01	0.73	0.85
5	A	3056	2919	33.29	131.75	0.08	0.15
6	A	1745	1667	0.54	31.03	0.10	0.18
7	A	1512	1444	3.14	6.03	0.67	0.80
8	A	1474	1408	23.15	9.58	0.56	0.72
9	A	1409	1346	13.26	5.60	0.45	0.62
10	A	1331	1271	0.07	13.76	0.34	0.51
11	A	1283	1226	3.62	12.60	0.68	0.81
12	A	1192	1138	2.22	1.30	0.72	0.84
13	A	1054	1007	133.12	5.78	0.57	0.73
14	A	1046	999	21.53	1.94	0.70	0.82
15	A	997	952	10.90	1.21	0.20	0.33
16	A	988	943	56.99	1.26	0.37	0.54
17	A	940	898	4.43	2.53	0.12	0.21
18	A	665	635	7.87	2.99	0.58	0.74
19	A	445	425	2.32	3.89	0.47	0.64
20	A	340	325	7.23	2.32	0.75	0.86
21	A	112	107	1.12	4.49	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16143.4 cm^-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 15416.9 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/TZVP

A	B	C
0.93834	0.14241	0.13795

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

Geometric Data calculated at wB97X-D/TZVP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.606	0.429	0.318
C2	0.647	-0.378	0.244
C3	1.796	0.092	-0.214
F4	-1.642	-0.225	-0.343
H5	2.694	-0.514	-0.224
H6	1.884	1.105	-0.595
H7	0.574	-1.397	0.612
H8	-0.924	0.562	1.356
H9	-0.473	1.409	-0.145

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4919	2.4831	1.3921	3.4738	2.7366	2.1934	1.0939	1.0926
C2	1.4919		1.3233	2.3683	2.1036	2.1050	1.0858	2.1421	2.1450
C3	2.4831	1.3233		3.4552	1.0829	1.0852	2.0960	3.1759	2.6249
F4	1.3921	2.3683	3.4552		4.3470	3.7768	2.6829	2.0052	2.0188
H5	3.4738	2.1036	1.0829	4.3470		1.8472	2.4435	4.0915	3.7058
H6	2.7366	2.1050	1.0852	3.7768	1.8472		3.0707	3.4620	2.4191
H7	2.1934	1.0858	2.0960	2.6829	2.4435	3.0707		2.5757	3.0895
H8	1.0939	2.1421	3.1759	2.0052	4.0915	3.4620	2.5757		1.7818
H9	1.0926	2.1450	2.6249	2.0188	3.7058	2.4191	3.0895	1.7818

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	123.664	C1	C2	H7	115.725
C2	C1	F4	110.362	C2	C1	H8	110.933
C2	C1	H9	111.248	C2	C3	H5	121.595
C2	C3	H6	121.545	C3	C2	H7	120.603
F4	C1	H8	106.920	F4	C1	H9	108.077
H5	C3	H6	116.860

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.002
2	C	-0.104
3	C	-0.291
4	F	-0.245
5	H	0.131
6	H	0.133
7	H	0.157
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
	1.588	0.801	0.913	2.000
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.867	-1.244	-2.040
y	-1.244	-22.407	-1.056
z	-2.040	-1.056	-24.857

Traceless
	x	y	z
x	-2.235	-1.244	-2.040
y	-1.244	2.955	-1.056
z	-2.040	-1.056	-0.720

Polar
3z²-r²	-1.440
x²-y²	-3.460
xy	-1.244
xz	-2.040
yz	-1.056

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

	x	y	z
x	6.899	0.329	-0.774
y	0.329	4.906	-0.381
z	-0.774	-0.381	4.289

<r²> (average value of r²) Å²

<r²>	88.915
(<r²>)^1/2	9.429

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

using model chemistry: wB97X-D/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: wB97X-D/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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