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 B3LYP/3-21G*

	hartrees
Energy at 0K	-215.952662
Energy at 298.15K
HF Energy	-215.952662
Nuclear repulsion energy	116.174817

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 B3LYP/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'	3266	3142	5.14	44.64	0.70	0.82
2	A'	3185	3064	5.58	132.54	0.13	0.24
3	A'	3172	3051	5.78	27.67	0.73	0.85
4	A'	3020	2905	39.91	141.59	0.12	0.21
5	A'	1727	1662	2.96	9.95	0.10	0.18
6	A'	1566	1506	1.81	24.08	0.64	0.78
7	A'	1484	1428	7.68	12.14	0.51	0.68
8	A'	1430	1376	8.31	17.34	0.56	0.72
9	A'	1351	1300	0.13	15.92	0.44	0.61
10	A'	1130	1088	17.03	2.70	0.72	0.84
11	A'	1025	986	34.09	4.90	0.75	0.85
12	A'	902	868	1.95	3.82	0.16	0.27
13	A'	610	587	2.18	1.65	0.73	0.85
14	A'	303	292	4.29	0.82	0.50	0.67
15	A"	3043	2927	44.04	98.18	0.75	0.86
16	A"	1266	1218	0.21	14.74	0.75	0.86
17	A"	1073	1032	0.97	1.02	0.75	0.86
18	A"	1043	1003	22.20	0.10	0.75	0.86
19	A"	989	952	50.30	0.57	0.75	0.86
20	A"	587	564	14.44	13.74	0.75	0.86
21	A"	197	190	3.35	6.28	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16185.0 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 15570.0 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 B3LYP/3-21G*

A	B	C
0.54810	0.20752	0.15492

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.976	0.000
C2	-0.965	0.180	0.000
C3	-0.539	1.438	0.000
F4	1.339	-0.499	0.000
H5	-1.219	2.281	0.000
H6	0.525	1.643	0.000
H7	-2.019	-0.082	0.000
H8	-0.159	-1.604	0.887
H9	-0.159	-1.604	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5053	2.4727	1.4215	3.4775	2.6702	2.2079	1.0990	1.0990
C2	1.5053		1.3278	2.4017	2.1168	2.0876	1.0866	2.1494	2.1494
C3	2.4727	1.3278		2.6976	1.0834	1.0835	2.1217	3.1913	3.1913
F4	1.4215	2.4017	2.6976		3.7776	2.2907	3.3840	2.0622	2.0622
H5	3.4775	2.1168	1.0834	3.7776		1.8569	2.4957	4.1240	4.1240
H6	2.6702	2.0876	1.0835	2.2907	1.8569		3.0737	3.4343	3.4343
H7	2.2079	1.0866	2.1217	3.3840	2.4957	3.0737		2.5622	2.5622
H8	1.0990	2.1494	3.1913	2.0622	4.1240	3.4343	2.5622		1.7750
H9	1.0990	2.1494	3.1913	2.0622	4.1240	3.4343	2.5622	1.7750

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	121.445	C1	C2	H7	115.889
C2	C1	F4	110.253	C2	C1	H8	110.270
C2	C1	H9	110.270	C2	C3	H5	122.453
C2	C3	H6	119.592	C3	C2	H7	122.666
F4	C1	H8	109.139	F4	C1	H9	109.139
H5	C3	H6	117.955

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.089
2	C	-0.243
3	C	-0.355
4	F	-0.293
5	H	0.187
6	H	0.204
7	H	0.191
8	H	0.199
9	H	0.199

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

	x	y	z	Total
	-1.579	-0.649	0.000	1.707
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.617	1.078	0.000
y	1.078	-21.010	0.000
z	0.000	0.000	-24.996

Traceless
	x	y	z
x	-1.614	1.078	0.000
y	1.078	3.796	0.000
z	0.000	0.000	-2.182

Polar
3z²-r²	-4.365
x²-y²	-3.607
xy	1.078
xz	0.000
yz	0.000

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

	x	y	z
x	4.231	0.245	0.000
y	0.245	6.138	0.000
z	0.000	0.000	2.385

<r²> (average value of r²) Å²

<r²>	79.232
(<r²>)^1/2	8.901

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/3-21G*

	hartrees
Energy at 0K	-215.948439
Energy at 298.15K
HF Energy	-215.948439
Nuclear repulsion energy	113.056331

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 B3LYP/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	3236	3113	13.47	56.65	0.53	0.70
2	A	3178	3057	4.45	87.41	0.32	0.49
3	A	3152	3033	6.94	65.33	0.11	0.19
4	A	3070	2954	34.89	60.55	0.64	0.78
5	A	3025	2910	38.48	115.56	0.16	0.28
6	A	1724	1659	0.98	10.69	0.11	0.21
7	A	1567	1507	0.84	15.01	0.69	0.82
8	A	1511	1453	11.65	12.38	0.47	0.64
9	A	1428	1373	16.37	7.14	0.75	0.86
10	A	1352	1300	0.10	13.76	0.48	0.65
11	A	1275	1227	2.84	19.87	0.72	0.84
12	A	1186	1141	0.55	2.44	0.72	0.84
13	A	1058	1018	11.14	1.48	0.54	0.70
14	A	1049	1010	62.89	5.67	0.61	0.76
15	A	1016	977	6.46	1.15	0.75	0.86
16	A	982	945	57.51	0.38	0.58	0.73
17	A	932	896	8.39	3.35	0.16	0.28
18	A	636	612	10.11	9.56	0.73	0.84
19	A	451	433	2.06	5.24	0.47	0.64
20	A	299	288	5.96	3.87	0.75	0.86
21	A	103	99	1.46	7.67	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16114.2 cm^-1
Scaled (by 0.962) Zero Point Vibrational Energy (zpe) 15501.9 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 B3LYP/3-21G*

A	B	C
0.99872	0.13786	0.13077

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

Geometric Data calculated at B3LYP/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.590	0.482	0.239
C2	0.644	-0.375	0.203
C3	1.842	0.060	-0.177
F4	-1.704	-0.252	-0.266
H5	2.719	-0.577	-0.145
H6	1.994	1.074	-0.537
H7	0.501	-1.392	0.558
H8	-0.814	0.772	1.275
H9	-0.443	1.394	-0.351

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5023	2.5028	1.4265	3.4955	2.7624	2.1913	1.0986	1.0962
C2	1.5023		1.3295	2.3975	2.1139	2.1140	1.0866	2.1421	2.1483
C3	2.5028	1.3295		3.5607	1.0846	1.0870	2.1078	3.1090	2.6514
F4	1.4265	2.3975	3.5607		4.4369	3.9380	2.6157	2.0531	2.0753
H5	3.4955	2.1139	1.0846	4.4369		1.8452	2.4650	4.0394	3.7317
H6	2.7624	2.1140	1.0870	3.9380	1.8452		3.0832	3.3555	2.4650
H7	2.1913	1.0866	2.1078	2.6157	2.4650	3.0832		2.6314	3.0784
H8	1.0986	2.1421	3.1090	2.0531	4.0394	3.3555	2.6314		1.7796
H9	1.0962	2.1483	2.6514	2.0753	3.7317	2.4650	3.0784	1.7796

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	124.099	C1	C2	H7	114.698
C2	C1	F4	109.859	C2	C1	H8	109.921
C2	C1	H9	110.555	C2	C3	H5	121.917
C2	C3	H6	121.724	C3	C2	H7	121.151
F4	C1	H8	108.095	F4	C1	H9	110.008
H5	C3	H6	116.359

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.101
2	C	-0.208
3	C	-0.369
4	F	-0.300
5	H	0.197
6	H	0.186
7	H	0.206
8	H	0.198
9	H	0.191

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

	x	y	z	Total
	1.507	0.828	0.715	1.862
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.462	-1.080	-1.414
y	-1.080	-22.045	-0.874
z	-1.414	-0.874	-24.595

Traceless
	x	y	z
x	-2.142	-1.080	-1.414
y	-1.080	2.984	-0.874
z	-1.414	-0.874	-0.842

Polar
3z²-r²	-1.683
x²-y²	-3.417
xy	-1.080
xz	-1.414
yz	-0.874

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

	x	y	z
x	5.993	0.213	-0.765
y	0.213	4.090	-0.531
z	-0.765	-0.531	2.730

<r²> (average value of r²) Å²

<r²>	91.128
(<r²>)^1/2	9.546

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

using model chemistry: B3LYP/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: B3LYP/3-21G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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