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/6-31G

	hartrees
Energy at 0K	-217.018348
Energy at 298.15K
HF Energy	-217.018348
Nuclear repulsion energy	115.496561

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/6-31G

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'	3298	3298	8.00	50.77	0.72	0.84
2	A'	3207	3207	6.80	145.75	0.12	0.22
3	A'	3188	3188	9.90	31.54	0.68	0.81
4	A'	3071	3071	35.84	158.06	0.12	0.21
5	A'	1768	1768	2.69	15.21	0.14	0.24
6	A'	1552	1552	2.45	23.25	0.62	0.76
7	A'	1492	1492	6.98	11.25	0.50	0.66
8	A'	1437	1437	7.64	11.79	0.65	0.79
9	A'	1359	1359	0.05	18.24	0.41	0.58
10	A'	1140	1140	17.13	2.27	0.75	0.85
11	A'	1018	1018	44.14	5.53	0.74	0.85
12	A'	928	928	5.46	5.42	0.15	0.26
13	A'	608	608	5.24	2.13	0.75	0.85
14	A'	271	271	4.51	1.16	0.57	0.73
15	A"	3123	3123	35.08	97.13	0.75	0.86
16	A"	1256	1256	0.08	13.88	0.75	0.86
17	A"	1078	1078	4.48	1.69	0.75	0.86
18	A"	1046	1046	17.83	0.04	0.75	0.86
19	A"	1016	1016	64.85	0.69	0.75	0.86
20	A"	585	585	13.56	13.43	0.75	0.86
21	A"	157	157	4.43	6.44	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16298.7 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16298.7 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 wB97X-D/6-31G

A	B	C
0.55761	0.19960	0.15119

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.957	-0.185	0.000
C2	0.000	0.966	0.000
C3	1.325	0.840	0.000
F4	-0.258	-1.434	0.000
H5	1.976	1.708	0.000
H6	1.795	-0.137	0.000
H7	-0.473	1.947	0.000
H8	-1.595	-0.170	0.890
H9	-1.595	-0.170	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4966	2.5018	1.4318	3.4901	2.7525	2.1858	1.0952	1.0952
C2	1.4966		1.3313	2.4139	2.1102	2.1068	1.0886	2.1509	2.1509
C3	2.5018	1.3313		2.7710	1.0841	1.0840	2.1111	3.2158	3.2158
F4	1.4318	2.4139	2.7710		3.8545	2.4283	3.3876	2.0444	2.0444
H5	3.4901	2.1102	1.0841	3.8545		1.8531	2.4598	4.1313	4.1313
H6	2.7525	2.1068	1.0840	2.4283	1.8531		3.0795	3.5053	3.5053
H7	2.1858	1.0886	2.1111	3.3876	2.4598	3.0795		2.5557	2.5557
H8	1.0952	2.1509	3.2158	2.0444	4.1313	3.5053	2.5557		1.7798
H9	1.0952	2.1509	3.2158	2.0444	4.1313	3.5053	2.5557	1.7798

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	124.326	C1	C2	H7	114.527
C2	C1	F4	111.016	C2	C1	H8	111.232
C2	C1	H9	111.232	C2	C3	H5	121.438
C2	C3	H6	121.102	C3	C2	H7	121.147
F4	C1	H8	107.252	F4	C1	H9	107.252
H5	C3	H6	117.460

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.011
2	C	-0.158
3	C	-0.328
4	F	-0.359
5	H	0.158
6	H	0.183
7	H	0.166
8	H	0.175
9	H	0.175

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

	x	y	z	Total
	-1.035	1.872	0.000	2.140
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.221	-0.311	0.000
y	-0.311	-25.508	0.000
z	0.000	0.000	-24.742

Traceless
	x	y	z
x	4.904	-0.311	0.000
y	-0.311	-3.027	0.000
z	0.000	0.000	-1.878

Polar
3z²-r²	-3.755
x²-y²	5.287
xy	-0.311
xz	0.000
yz	0.000

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

	x	y	z
x	6.403	0.123	0.000
y	0.123	4.408	0.000
z	0.000	0.000	2.609

<r²> (average value of r²) Å²

<r²>	80.655
(<r²>)^1/2	8.981

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/6-31G

	hartrees
Energy at 0K	-217.017586
Energy at 298.15K
HF Energy	-217.017586
Nuclear repulsion energy	113.036197

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/6-31G

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	3278	3278	16.83	61.09	0.57	0.72
2	A	3214	3214	6.71	99.47	0.26	0.42
3	A	3181	3181	9.50	64.37	0.12	0.21
4	A	3147	3147	28.71	71.89	0.75	0.85
5	A	3083	3083	34.33	120.97	0.10	0.19
6	A	1761	1761	0.53	17.44	0.15	0.26
7	A	1557	1557	2.86	11.48	0.66	0.80
8	A	1510	1510	14.73	13.55	0.54	0.70
9	A	1419	1419	12.36	6.38	0.74	0.85
10	A	1360	1360	0.05	14.92	0.46	0.63
11	A	1272	1272	3.40	18.43	0.72	0.84
12	A	1203	1203	0.84	4.01	0.69	0.82
13	A	1073	1073	10.30	1.94	0.72	0.84
14	A	1029	1029	50.30	6.63	0.63	0.77
15	A	1023	1023	62.84	0.43	0.74	0.85
16	A	1010	1010	46.36	1.07	0.11	0.20
17	A	951	951	14.22	5.23	0.21	0.34
18	A	663	663	9.10	8.37	0.69	0.82
19	A	450	450	2.69	5.08	0.48	0.65
20	A	325	325	8.86	4.97	0.75	0.86
21	A	103	103	1.73	7.40	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16306.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16306.5 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/6-31G

A	B	C
0.93844	0.13893	0.13350

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

Geometric Data calculated at wB97X-D/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.588	0.469	0.289
C2	0.647	-0.369	0.245
C3	1.822	0.069	-0.209
F4	-1.681	-0.249	-0.316
H5	2.709	-0.555	-0.193
H6	1.942	1.071	-0.614
H7	0.543	-1.377	0.638
H8	-0.893	0.683	1.317
H9	-0.462	1.407	-0.257

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4932	2.4934	1.4403	3.4856	2.7530	2.1925	1.0943	1.0931
C2	1.4932		1.3334	2.3980	2.1155	2.1181	1.0870	2.1521	2.1537
C3	2.4934	1.3334		3.5192	1.0844	1.0871	2.1083	3.1753	2.6481
F4	1.4403	2.3980	3.5192		4.4021	3.8676	2.6698	2.0387	2.0571
H5	3.4856	2.1155	1.0844	4.4021		1.8463	2.4610	4.0977	3.7298
H6	2.7530	2.1181	1.0871	3.8676	1.8463		3.0848	3.4526	2.4540
H7	2.1925	1.0870	2.1083	2.6698	2.4610	3.0848		2.6018	3.0925
H8	1.0943	2.1521	3.1753	2.0387	4.0977	3.4526	2.6018		1.7857
H9	1.0931	2.1537	2.6481	2.0571	3.7298	2.4540	3.0925	1.7857

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	123.698	C1	C2	H7	115.465
C2	C1	F4	109.644	C2	C1	H8	111.622
C2	C1	H9	111.828	C2	C3	H5	121.749
C2	C3	H6	121.774	C3	C2	H7	120.819
F4	C1	H8	106.285	F4	C1	H9	107.795
H5	C3	H6	116.477

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G Charges (e)

Number	Element	Mulliken
1	C	-0.029
2	C	-0.114
3	C	-0.343
4	F	-0.364
5	H	0.168
6	H	0.160
7	H	0.182
8	H	0.173
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
	1.888	0.994	0.985	2.350
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.943	-1.441	-1.968
y	-1.441	-21.916	-0.991
z	-1.968	-0.991	-24.279

Traceless
	x	y	z
x	-2.845	-1.441	-1.968
y	-1.441	3.195	-0.991
z	-1.968	-0.991	-0.350

Polar
3z²-r²	-0.699
x²-y²	-4.027
xy	-1.441
xz	-1.968
yz	-0.991

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

	x	y	z
x	6.217	0.264	-0.883
y	0.264	4.216	-0.593
z	-0.883	-0.593	3.082

<r²> (average value of r²) Å²

<r²>	90.539
(<r²>)^1/2	9.515

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

using model chemistry: wB97X-D/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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

using model chemistry: wB97X-D/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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