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 BLYP/3-21G

	hartrees
Energy at 0K	-215.871853
Energy at 298.15K
HF Energy	-215.871853
Nuclear repulsion energy	115.243665

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 BLYP/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'	3182	3165	7.12	46.05	0.69	0.81
2	A'	3101	3084	5.46	131.79	0.12	0.22
3	A'	3087	3070	9.41	34.95	0.70	0.82
4	A'	2920	2903	48.09	149.39	0.12	0.21
5	A'	1665	1655	3.95	8.88	0.10	0.18
6	A'	1525	1517	1.63	25.28	0.63	0.77
7	A'	1443	1435	6.96	12.41	0.50	0.66
8	A'	1386	1378	9.02	22.55	0.55	0.71
9	A'	1314	1306	0.21	15.78	0.46	0.63
10	A'	1088	1082	13.58	3.13	0.72	0.84
11	A'	985	979	34.70	4.67	0.74	0.85
12	A'	868	863	1.69	3.08	0.15	0.26
13	A'	590	586	1.68	1.66	0.73	0.85
14	A'	297	296	3.81	0.83	0.48	0.65
15	A"	2936	2920	52.95	105.20	0.75	0.86
16	A"	1225	1218	0.45	15.67	0.75	0.86
17	A"	1040	1034	0.22	0.67	0.75	0.86
18	A"	1005	1000	23.36	0.07	0.75	0.86
19	A"	936	931	40.44	0.34	0.75	0.86
20	A"	565	562	13.56	13.85	0.75	0.86
21	A"	195	194	2.74	6.27	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15675.3 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15589.1 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 BLYP/3-21G

A	B	C
0.53844	0.20442	0.15248

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

Geometric Data calculated at BLYP/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.982	0.000
C2	-0.974	0.181	0.000
C3	-0.544	1.448	0.000
F4	1.352	-0.500	0.000
H5	-1.224	2.300	0.000
H6	0.529	1.646	0.000
H7	-2.036	-0.086	0.000
H8	-0.164	-1.617	0.894
H9	-0.164	-1.617	-0.894

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5169	2.4899	1.4352	3.5028	2.6811	2.2242	1.1083	1.1083
C2	1.5169		1.3382	2.4239	2.1339	2.0994	1.0942	2.1646	2.1646
C3	2.4899	1.3382		2.7183	1.0905	1.0908	2.1393	3.2146	3.2146
F4	1.4352	2.4239	2.7183		3.8050	2.2992	3.4128	2.0839	2.0839
H5	3.5028	2.1339	1.0905	3.8050		1.8708	2.5197	4.1548	4.1548
H6	2.6811	2.0994	1.0908	2.2992	1.8708		3.0945	3.4534	3.4534
H7	2.2242	1.0942	2.1393	3.4128	2.5197	3.0945		2.5780	2.5780
H8	1.1083	2.1646	3.2146	2.0839	4.1548	3.4534	2.5780		1.7875
H9	1.1083	2.1646	3.2146	2.0839	4.1548	3.4534	2.5780	1.7875

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	121.275	C1	C2	H7	115.876
C2	C1	F4	110.351	C2	C1	H8	110.116
C2	C1	H9	110.116	C2	C3	H5	122.625
C2	C3	H6	119.259	C3	C2	H7	122.848
F4	C1	H8	109.356	F4	C1	H9	109.356
H5	C3	H6	118.116

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.098
2	C	-0.210
3	C	-0.329
4	F	-0.257
5	H	0.170
6	H	0.184
7	H	0.171
8	H	0.185
9	H	0.185

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

	x	y	z	Total
	-1.433	-0.646	0.000	1.572
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.505	1.009	0.000
y	1.009	-21.255	0.000
z	0.000	0.000	-25.031

Traceless
	x	y	z
x	-1.362	1.009	0.000
y	1.009	3.513	0.000
z	0.000	0.000	-2.151

Polar
3z²-r²	-4.302
x²-y²	-3.250
xy	1.009
xz	0.000
yz	0.000

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

	x	y	z
x	4.397	0.195	0.000
y	0.195	6.313	0.000
z	0.000	0.000	2.447

<r²> (average value of r²) Å²

<r²>	80.277
(<r²>)^1/2	8.960

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/3-21G

	hartrees
Energy at 0K	-215.867632
Energy at 298.15K
HF Energy	-215.867632
Nuclear repulsion energy	112.138787

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 BLYP/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	3151	3134	17.37	59.85	0.54	0.70
2	A	3091	3074	6.38	94.09	0.31	0.47
3	A	3070	3054	9.13	65.63	0.11	0.19
4	A	2968	2952	41.68	62.95	0.58	0.74
5	A	2924	2908	47.85	121.76	0.18	0.30
6	A	1661	1652	1.04	9.83	0.12	0.21
7	A	1526	1518	0.46	16.73	0.67	0.81
8	A	1472	1464	9.17	13.32	0.44	0.61
9	A	1391	1383	16.78	8.25	0.75	0.85
10	A	1317	1310	0.12	14.13	0.49	0.66
11	A	1237	1230	3.16	21.21	0.72	0.84
12	A	1153	1146	0.33	2.59	0.74	0.85
13	A	1018	1012	7.02	0.52	0.52	0.68
14	A	996	991	58.57	5.53	0.55	0.71
15	A	979	974	15.08	2.00	0.65	0.79
16	A	934	929	48.50	0.34	0.51	0.68
17	A	901	896	7.37	3.11	0.17	0.30
18	A	618	615	8.74	9.23	0.72	0.84
19	A	433	431	1.64	5.06	0.47	0.64
20	A	287	285	5.61	4.45	0.75	0.86
21	A	102	102	1.04	7.45	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 15614.1 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15528.2 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 BLYP/3-21G

A	B	C
0.96453	0.13582	0.12942

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

Geometric Data calculated at BLYP/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.596	0.481	0.255
C2	0.651	-0.374	0.220
C3	1.851	0.061	-0.190
F4	-1.713	-0.254	-0.284
H5	2.738	-0.575	-0.159
H6	1.993	1.076	-0.574
H7	0.518	-1.392	0.598
H8	-0.834	0.754	1.302
H9	-0.438	1.413	-0.317

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5126	2.5223	1.4414	3.5217	2.7832	2.2065	1.1078	1.1052
C2	1.5126		1.3402	2.4198	2.1303	2.1291	1.0942	2.1565	2.1608
C3	2.5223	1.3402		3.5784	1.0920	1.0942	2.1231	3.1488	2.6616
F4	1.4414	2.4198	3.5784		4.4636	3.9478	2.6556	2.0751	2.0984
H5	3.5217	2.1303	1.0920	4.4636		1.8578	2.4832	4.0817	3.7504
H6	2.7832	2.1291	1.0942	3.9478	1.8578		3.1047	3.4081	2.4683
H7	2.2065	1.0942	2.1231	2.6556	2.4832	3.1047		2.6329	3.1021
H8	1.1078	2.1565	3.1488	2.0751	4.0817	3.4081	2.6329		1.7925
H9	1.1052	2.1608	2.6616	2.0984	3.7504	2.4683	3.1021	1.7925

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	124.177	C1	C2	H7	114.702
C2	C1	F4	109.975	C2	C1	H8	109.796
C2	C1	H9	110.293	C2	C3	H5	121.964
C2	C3	H6	121.660	C3	C2	H7	121.079
F4	C1	H8	108.268	F4	C1	H9	110.276
H5	C3	H6	116.376

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.111
2	C	-0.177
3	C	-0.341
4	F	-0.265
5	H	0.180
6	H	0.171
7	H	0.184
8	H	0.184
9	H	0.176

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

	x	y	z	Total
	1.379	0.738	0.687	1.708
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.265	-0.987	-1.380
y	-0.987	-22.233	-0.863
z	-1.380	-0.863	-24.592

Traceless
	x	y	z
x	-1.853	-0.987	-1.380
y	-0.987	2.696	-0.863
z	-1.380	-0.863	-0.843

Polar
3z²-r²	-1.685
x²-y²	-3.032
xy	-0.987
xz	-1.380
yz	-0.863

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

	x	y	z
x	6.198	0.160	-0.800
y	0.160	4.200	-0.558
z	-0.800	-0.558	2.851

<r²> (average value of r²) Å²

<r²>	92.212
(<r²>)^1/2	9.603

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

using model chemistry: BLYP/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: BLYP/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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