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/daug-cc-pVDZ

	hartrees
Energy at 0K	-217.096468
Energy at 298.15K
HF Energy	-217.096468
Nuclear repulsion energy	116.069593

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/daug-cc-pVDZ

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	3273	4.87	50.60	0.71	0.83
2	A'	3182	3182	6.08	174.08	0.13	0.22
3	A'	3168	3168	8.87	25.82	0.50	0.67
4	A'	3043	3043	34.71	181.63	0.09	0.16
5	A'	1744	1744	6.19	45.42	0.05	0.10
6	A'	1476	1476	4.66	11.13	0.54	0.70
7	A'	1444	1444	8.65	7.91	0.39	0.56
8	A'	1401	1401	9.78	2.66	0.59	0.74
9	A'	1316	1316	0.25	19.69	0.22	0.37
10	A'	1133	1133	58.39	1.39	0.71	0.83
11	A'	1011	1011	41.13	4.45	0.66	0.79
12	A'	918	918	3.02	6.71	0.04	0.07
13	A'	611	611	7.64	1.64	0.68	0.81
14	A'	268	268	2.33	1.37	0.42	0.59
15	A"	3092	3092	19.27	79.79	0.75	0.86
16	A"	1259	1259	0.00	3.60	0.75	0.86
17	A"	1047	1047	10.77	1.59	0.75	0.86
18	A"	1016	1016	4.63	0.10	0.75	0.86
19	A"	984	984	53.71	2.31	0.75	0.86
20	A"	565	565	11.82	1.19	0.75	0.86
21	A"	172	172	3.23	0.94	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16060.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16060.5 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/daug-cc-pVDZ

A	B	C
0.57796	0.19785	0.15165

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

Geometric Data calculated at wB97X-D/daug-cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.944	-0.209	0.000
C2	0.000	0.951	0.000
C3	1.328	0.861	0.000
F4	-0.269	-1.425	0.000
H5	1.947	1.756	0.000
H6	1.830	-0.105	0.000
H7	-0.490	1.928	0.000
H8	-1.588	-0.189	0.893
H9	-1.588	-0.189	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4952	2.5110	1.3909	3.4959	2.7761	2.1844	1.1007	1.1007
C2	1.4952		1.3309	2.3908	2.1075	2.1132	1.0932	2.1488	2.1488
C3	2.5110	1.3309		2.7881	1.0888	1.0892	2.1080	3.2250	3.2250
F4	1.3909	2.3908	2.7881		3.8769	2.4792	3.3601	2.0157	2.0157
H5	3.4959	2.1075	1.0888	3.8769		1.8652	2.4438	4.1328	4.1328
H6	2.7761	2.1132	1.0892	2.4792	1.8652		3.0853	3.5336	3.5336
H7	2.1844	1.0932	2.1080	3.3601	2.4438	3.0853		2.5463	2.5463
H8	1.1007	2.1488	3.2250	2.0157	4.1328	3.5336	2.5463		1.7851
H9	1.1007	2.1488	3.2250	2.0157	4.1328	3.5336	2.5463	1.7851

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	125.270	C1	C2	H7	114.215
C2	C1	F4	111.816	C2	C1	H8	110.823
C2	C1	H9	110.823	C2	C3	H5	120.821
C2	C3	H6	121.343	C3	C2	H7	120.515
F4	C1	H8	107.427	F4	C1	H9	107.427
H5	C3	H6	117.836

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.757
2	C	1.921
3	C	0.781
4	F	-0.747
5	H	-0.922
6	H	-0.636
7	H	-0.925
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
	-0.927	1.542	0.000	1.799
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.159	-0.301	0.000
y	-0.301	-25.612	0.000
z	0.000	0.000	-25.365

Traceless
	x	y	z
x	4.329	-0.301	0.000
y	-0.301	-2.350	0.000
z	0.000	0.000	-1.980

Polar
3z²-r²	-3.959
x²-y²	4.452
xy	-0.301
xz	0.000
yz	0.000

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

	x	y	z
x	7.566	0.339	0.000
y	0.339	5.773	0.000
z	0.000	0.000	4.839

<r²> (average value of r²) Å²

<r²>	80.900
(<r²>)^1/2	8.994

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at wB97X-D/daug-cc-pVDZ

	hartrees
Energy at 0K	-217.096463
Energy at 298.15K
HF Energy	-217.096463
Nuclear repulsion energy	113.878174

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/daug-cc-pVDZ

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	3257	3257	10.56	58.59	0.60	0.75
2	A	3189	3189	6.25	109.77	0.22	0.36
3	A	3157	3157	8.71	81.04	0.09	0.17
4	A	3121	3121	18.31	60.87	0.73	0.84
5	A	3058	3058	31.28	135.29	0.07	0.13
6	A	1740	1740	0.53	46.20	0.07	0.13
7	A	1486	1486	6.17	3.02	0.60	0.75
8	A	1454	1454	16.96	9.26	0.52	0.68
9	A	1373	1373	12.57	4.58	0.20	0.33
10	A	1319	1319	0.09	13.90	0.30	0.46
11	A	1258	1258	4.62	6.97	0.68	0.81
12	A	1181	1181	2.90	1.14	0.42	0.59
13	A	1041	1041	47.78	1.56	0.54	0.70
14	A	1038	1038	99.31	6.52	0.63	0.78
15	A	997	997	50.77	1.71	0.69	0.82
16	A	985	985	16.91	2.85	0.05	0.10
17	A	930	930	3.24	3.32	0.11	0.19
18	A	662	662	7.81	1.67	0.25	0.41
19	A	440	440	2.13	3.63	0.30	0.46
20	A	339	339	7.91	1.16	0.74	0.85
21	A	112	112	1.02	2.62	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16068.3 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16068.3 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/daug-cc-pVDZ

A	B	C
0.91476	0.14179	0.13765

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

Geometric Data calculated at wB97X-D/daug-cc-pVDZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.608	0.430	0.329
C2	0.647	-0.379	0.253
C3	1.799	0.094	-0.220
F4	-1.641	-0.226	-0.355
H5	2.702	-0.515	-0.233
H6	1.881	1.111	-0.608
H7	0.580	-1.402	0.629
H8	-0.947	0.548	1.368
H9	-0.480	1.419	-0.130

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4943	2.4911	1.4018	3.4872	2.7451	2.2035	1.0996	1.0982
C2	1.4943		1.3322	2.3717	2.1160	2.1175	1.0921	2.1549	2.1560
C3	2.4911	1.3322		3.4571	1.0893	1.0915	2.1081	3.2045	2.6377
F4	1.4018	2.3717	3.4571		4.3539	3.7755	2.6988	2.0125	2.0259
H5	3.4872	2.1160	1.0893	4.3539		1.8599	2.4556	4.1240	3.7251
H6	2.7451	2.1175	1.0915	3.7755	1.8599		3.0882	3.4957	2.4286
H7	2.2035	1.0921	2.1081	2.6988	2.4556	3.0882		2.5848	3.1077
H8	1.0996	2.1549	3.2045	2.0125	4.1240	3.4957	2.5848		1.7948
H9	1.0982	2.1560	2.6377	2.0259	3.7251	2.4286	3.1077	1.7948

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	123.515	C1	C2	H7	115.981
C2	C1	F4	109.919	C2	C1	H8	111.446
C2	C1	H9	111.625	C2	C3	H5	121.498
C2	C3	H6	121.459	C3	C2	H7	120.496
F4	C1	H8	106.508	F4	C1	H9	107.643
H5	C3	H6	117.043

Electronic energy levels

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

Number	Element	Mulliken
1	C	1.233
2	C	1.797
3	C	0.855
4	F	-0.443
5	H	-0.843
6	H	-0.795
7	H	-0.884
8	H	-0.257
9	H	-0.664

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

	x	y	z	Total
	1.565	0.771	0.896	1.961
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.848	-1.214	-2.131
y	-1.214	-22.587	-1.068
z	-2.131	-1.068	-24.957

Traceless
	x	y	z
x	-2.076	-1.214	-2.131
y	-1.214	2.816	-1.068
z	-2.131	-1.068	-0.740

Polar
3z²-r²	-1.479
x²-y²	-3.261
xy	-1.214
xz	-2.131
yz	-1.068

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

	x	y	z
x	7.549	0.252	-0.620
y	0.252	5.573	-0.218
z	-0.620	-0.218	5.167

<r²> (average value of r²) Å²

<r²>	89.378
(<r²>)^1/2	9.454

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

using model chemistry: wB97X-D/daug-cc-pVDZ

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/daug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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