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 PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-215.688803
Energy at 298.15K
HF Energy	-215.688803
Nuclear repulsion energy	115.602395

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 PBEPBEultrafine/3-21G

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'	3197	3168	4.62	45.79	0.67	0.80
2	A'	3113	3084	4.91	136.09	0.14	0.25
3	A'	3099	3071	5.81	25.60	0.70	0.83
4	A'	2928	2901	42.89	151.80	0.11	0.21
5	A'	1673	1658	3.78	10.76	0.11	0.19
6	A'	1513	1499	2.76	25.06	0.62	0.77
7	A'	1430	1417	8.76	12.86	0.50	0.66
8	A'	1382	1370	6.57	21.44	0.57	0.72
9	A'	1305	1293	0.09	14.92	0.45	0.62
10	A'	1098	1088	19.62	2.46	0.72	0.84
11	A'	997	988	30.80	5.12	0.75	0.86
12	A'	887	879	1.40	2.72	0.15	0.26
13	A'	593	587	1.25	1.59	0.73	0.84
14	A'	296	293	3.83	0.84	0.47	0.64
15	A"	2951	2924	45.51	105.71	0.75	0.86
16	A"	1226	1215	0.57	15.52	0.75	0.86
17	A"	1036	1027	0.06	0.76	0.75	0.86
18	A"	1003	993	25.75	0.10	0.75	0.86
19	A"	935	926	48.70	0.40	0.75	0.86
20	A"	564	558	16.30	13.30	0.75	0.86
21	A"	199	197	2.94	6.11	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15710.7 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15567.8 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 PBEPBEultrafine/3-21G

A	B	C
0.54122	0.20618	0.15369

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.977	0.000
C2	-0.971	0.179	0.000
C3	-0.537	1.444	0.000
F4	1.344	-0.500	0.000
H5	-1.218	2.298	0.000
H6	0.538	1.638	0.000
H7	-2.034	-0.086	0.000
H8	-0.168	-1.612	0.895
H9	-0.168	-1.612	-0.895

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5091	2.4800	1.4263	3.4942	2.6697	2.2208	1.1102	1.1102
C2	1.5091		1.3377	2.4127	2.1340	2.0991	1.0959	2.1568	2.1568
C3	2.4800	1.3377		2.7062	1.0920	1.0928	2.1404	3.2062	3.2062
F4	1.4263	2.4127	2.7062		3.7946	2.2856	3.4040	2.0796	2.0796
H5	3.4942	2.1340	1.0920	3.7946		1.8760	2.5199	4.1467	4.1467
H6	2.6697	2.0991	1.0928	2.2856	1.8760		3.0965	3.4445	3.4445
H7	2.2208	1.0959	2.1404	3.4040	2.5199	3.0965		2.5714	2.5714
H8	1.1102	2.1568	3.2062	2.0796	4.1467	3.4445	2.5714		1.7890
H9	1.1102	2.1568	3.2062	2.0796	4.1467	3.4445	2.5714	1.7890

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	121.068	C1	C2	H7	116.071
C2	C1	F4	110.528	C2	C1	H8	109.925
C2	C1	H9	109.925	C2	C3	H5	122.552
C2	C3	H6	119.114	C3	C2	H7	122.862
F4	C1	H8	109.520	F4	C1	H9	109.520
H5	C3	H6	118.334

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.146
2	C	-0.251
3	C	-0.380
4	F	-0.256
5	H	0.198
6	H	0.211
7	H	0.203
8	H	0.211
9	H	0.211

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

	x	y	z	Total
	-1.434	-0.665	0.000	1.581
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.333	1.032	0.000
y	1.032	-21.086	0.000
z	0.000	0.000	-25.132

Traceless
	x	y	z
x	-1.224	1.032	0.000
y	1.032	3.646	0.000
z	0.000	0.000	-2.422

Polar
3z²-r²	-4.844
x²-y²	-3.247
xy	1.032
xz	0.000
yz	0.000

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

	x	y	z
x	4.382	0.194	0.000
y	0.194	6.323	0.000
z	0.000	0.000	2.463

<r²> (average value of r²) Å²

<r²>	79.768
(<r²>)^1/2	8.931

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/3-21G

	hartrees
Energy at 0K	-215.684432
Energy at 298.15K
HF Energy	-215.684432
Nuclear repulsion energy	112.447326

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 PBEPBEultrafine/3-21G

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	3167	3138	12.70	58.33	0.54	0.70
2	A	3104	3076	4.78	92.11	0.31	0.47
3	A	3079	3051	6.94	64.02	0.10	0.19
4	A	2978	2951	38.43	64.35	0.63	0.78
5	A	2932	2905	41.63	122.83	0.16	0.27
6	A	1670	1654	1.06	11.49	0.13	0.23
7	A	1514	1500	1.21	16.28	0.67	0.80
8	A	1460	1447	12.08	12.53	0.47	0.64
9	A	1382	1369	13.63	8.15	0.75	0.86
10	A	1307	1295	0.18	12.89	0.50	0.67
11	A	1236	1225	3.19	20.29	0.72	0.84
12	A	1152	1142	0.26	2.41	0.74	0.85
13	A	1031	1021	36.38	4.18	0.50	0.67
14	A	1010	1001	44.86	2.50	0.66	0.79
15	A	982	973	0.66	1.19	0.73	0.85
16	A	933	924	58.58	0.40	0.43	0.60
17	A	910	901	6.38	2.94	0.19	0.32
18	A	618	612	10.81	8.90	0.73	0.84
19	A	436	432	1.98	5.16	0.48	0.65
20	A	285	282	5.37	4.16	0.75	0.86
21	A	104	103	1.08	7.34	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 15644.4 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 15502.0 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 PBEPBEultrafine/3-21G

A	B	C
0.97985	0.13658	0.12991

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

Geometric Data calculated at PBEPBEultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.592	0.475	0.251
C2	0.646	-0.381	0.208
C3	1.848	0.064	-0.184
F4	-1.711	-0.246	-0.277
H5	2.737	-0.571	-0.155
H6	1.988	1.088	-0.550
H7	0.512	-1.407	0.569
H8	-0.816	0.750	1.303
H9	-0.429	1.409	-0.321

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5060	2.5122	1.4319	3.5136	2.7702	2.2047	1.1098	1.1074
C2	1.5060		1.3396	2.4102	2.1307	2.1285	1.0960	2.1485	2.1539
C3	2.5122	1.3396		3.5732	1.0936	1.0962	2.1247	3.1266	2.6479
F4	1.4319	2.4102	3.5732		4.4615	3.9413	2.6462	2.0712	2.0943
H5	3.5136	2.1307	1.0936	4.4615		1.8629	2.4849	4.0617	3.7383
H6	2.7702	2.1285	1.0962	3.9413	1.8629		3.1069	3.3776	2.4488
H7	2.2047	1.0960	2.1247	2.6462	2.4849	3.1069		2.6369	3.0994
H8	1.1098	2.1485	3.1266	2.0712	4.0617	3.3776	2.6369		1.7942
H9	1.1074	2.1539	2.6479	2.0943	3.7383	2.4488	3.0994	1.7942

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	123.867	C1	C2	H7	114.930
C2	C1	F4	110.214	C2	C1	H8	109.510
C2	C1	H9	110.077	C2	C3	H5	121.927
C2	C3	H6	121.491	C3	C2	H7	121.146
F4	C1	H8	108.479	F4	C1	H9	110.475
H5	C3	H6	116.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.158
2	C	-0.217
3	C	-0.392
4	F	-0.264
5	H	0.208
6	H	0.197
7	H	0.216
8	H	0.210
9	H	0.201

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

	x	y	z	Total
	1.383	0.737	0.695	1.715
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.146	-0.968	-1.396
y	-0.968	-22.052	-0.900
z	-1.396	-0.900	-24.687

Traceless
	x	y	z
x	-1.776	-0.968	-1.396
y	-0.968	2.864	-0.900
z	-1.396	-0.900	-1.088

Polar
3z²-r²	-2.175
x²-y²	-3.093
xy	-0.968
xz	-1.396
yz	-0.900

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

	x	y	z
x	6.184	0.171	-0.777
y	0.171	4.221	-0.533
z	-0.777	-0.533	2.831

<r²> (average value of r²) Å²

<r²>	91.770
(<r²>)^1/2	9.580

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

using model chemistry: PBEPBEultrafine/3-21G

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: PBEPBEultrafine/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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