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/6-31G

	hartrees
Energy at 0K	-217.013939
Energy at 298.15K
HF Energy	-217.013939
Nuclear repulsion energy	114.179315

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/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'	3191	3167	12.30	53.41	0.73	0.84
2	A'	3105	3081	6.21	128.24	0.11	0.20
3	A'	3074	3051	16.64	64.99	0.40	0.57
4	A'	2946	2924	45.95	174.46	0.12	0.21
5	A'	1676	1663	3.38	11.84	0.12	0.21
6	A'	1496	1485	1.40	27.11	0.58	0.74
7	A'	1444	1433	3.95	13.40	0.47	0.64
8	A'	1373	1363	11.49	20.23	0.58	0.73
9	A'	1312	1302	0.13	18.32	0.46	0.63
10	A'	1085	1077	9.61	2.73	0.73	0.84
11	A'	956	949	40.69	4.82	0.74	0.85
12	A'	877	871	8.46	4.39	0.17	0.29
13	A'	580	575	4.37	2.21	0.74	0.85
14	A'	263	261	3.72	1.15	0.55	0.71
15	A"	2982	2959	46.03	109.77	0.75	0.86
16	A"	1191	1182	0.33	15.04	0.75	0.86
17	A"	1026	1019	2.47	0.91	0.75	0.86
18	A"	1002	995	19.23	0.06	0.75	0.86
19	A"	943	936	41.61	0.37	0.75	0.86
20	A"	557	553	10.60	13.82	0.75	0.86
21	A"	156	155	3.46	6.60	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15617.4 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 15498.7 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 BLYP/6-31G

A	B	C
0.54366	0.19522	0.14772

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.966	-0.181	0.000
C2	0.000	0.977	0.000
C3	1.339	0.850	0.000
F4	-0.260	-1.455	0.000
H5	1.999	1.720	0.000
H6	1.810	-0.136	0.000
H7	-0.478	1.965	0.000
H8	-1.615	-0.166	0.896
H9	-1.615	-0.166	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5081	2.5254	1.4568	3.5221	2.7766	2.2011	1.1065	1.1065
C2	1.5081		1.3453	2.4455	2.1323	2.1245	1.0978	2.1725	2.1725
C3	2.5254	1.3453		2.8046	1.0923	1.0918	2.1323	3.2503	3.2503
F4	1.4568	2.4455	2.8046		3.8961	2.4540	3.4270	2.0738	2.0738
H5	3.5221	2.1323	1.0923	3.8961		1.8655	2.4885	4.1741	4.1741
H6	2.7766	2.1245	1.0918	2.4540	1.8655		3.1060	3.5406	3.5406
H7	2.2011	1.0978	2.1323	3.4270	2.4885	3.1060		2.5771	2.5771
H8	1.1065	2.1725	3.2503	2.0738	4.1741	3.5406	2.5771		1.7923
H9	1.1065	2.1725	3.2503	2.0738	4.1741	3.5406	2.5771	1.7923

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	124.415	C1	C2	H7	114.348
C2	C1	F4	111.124	C2	C1	H8	111.459
C2	C1	H9	111.459	C2	C3	H5	121.697
C2	C3	H6	120.970	C3	C2	H7	121.237
F4	C1	H8	107.210	F4	C1	H9	107.210
H5	C3	H6	117.333

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.010
2	C	-0.076
3	C	-0.241
4	F	-0.315
5	H	0.110
6	H	0.131
7	H	0.107
8	H	0.137
9	H	0.137

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

	x	y	z	Total
	-0.969	1.701	0.000	1.958
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.804	-0.326	0.000
y	-0.326	-25.544	0.000
z	0.000	0.000	-24.789

Traceless
	x	y	z
x	4.362	-0.326	0.000
y	-0.326	-2.748	0.000
z	0.000	0.000	-1.614

Polar
3z²-r²	-3.229
x²-y²	4.740
xy	-0.326
xz	0.000
yz	0.000

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

	x	y	z
x	6.610	0.210	0.000
y	0.210	4.701	0.000
z	0.000	0.000	2.673

<r²> (average value of r²) Å²

<r²>	82.298
(<r²>)^1/2	9.072

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-217.013332
Energy at 298.15K
HF Energy	-217.013332
Nuclear repulsion energy	111.750968

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/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	3169	3145	23.89	67.65	0.57	0.73
2	A	3098	3074	9.84	116.04	0.24	0.39
3	A	3081	3058	13.57	61.85	0.12	0.21
4	A	3022	2999	34.23	74.70	0.70	0.82
5	A	2965	2943	44.04	131.16	0.13	0.23
6	A	1668	1655	0.46	15.21	0.14	0.25
7	A	1504	1492	1.28	14.20	0.63	0.77
8	A	1461	1450	8.77	15.80	0.48	0.65
9	A	1364	1353	14.66	8.79	0.75	0.86
10	A	1315	1305	0.30	16.45	0.49	0.66
11	A	1216	1206	4.15	19.16	0.72	0.83
12	A	1154	1145	0.44	5.32	0.72	0.84
13	A	1019	1011	14.93	0.74	0.75	0.86
14	A	972	965	1.31	0.85	0.39	0.56
15	A	952	945	25.29	1.18	0.73	0.85
16	A	945	938	72.32	2.30	0.62	0.77
17	A	898	891	41.10	10.45	0.31	0.47
18	A	639	634	6.45	8.17	0.67	0.80
19	A	424	421	2.00	4.91	0.47	0.64
20	A	308	306	8.56	6.08	0.75	0.86
21	A	107	106	1.16	7.11	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 15640.1 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 15521.2 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/6-31G

A	B	C
0.88947	0.13620	0.13179

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

Geometric Data calculated at BLYP/6-31G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.593	0.473	0.309
C2	0.657	-0.360	0.274
C3	1.832	0.066	-0.230
F4	-1.691	-0.256	-0.340
H5	2.729	-0.559	-0.212
H6	1.943	1.060	-0.676
H7	0.566	-1.362	0.709
H8	-0.928	0.670	1.343
H9	-0.464	1.431	-0.221

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5024	2.5176	1.4697	3.5173	2.7833	2.2067	1.1049	1.1027
C2	1.5024		1.3479	2.4294	2.1376	2.1384	1.0960	2.1721	2.1701
C3	2.5176	1.3479		3.5401	1.0929	1.0951	2.1269	3.2343	2.6715
F4	1.4697	2.4294	3.5401		4.4326	3.8799	2.7237	2.0677	2.0900
H5	3.5173	2.1376	1.0929	4.4326		1.8580	2.4844	4.1598	3.7622
H6	2.7833	2.1384	1.0951	3.8799	1.8580		3.1112	3.5320	2.4776
H7	2.2067	1.0960	2.1269	2.7237	2.4844	3.1112		2.6007	3.1187
H8	1.1049	2.1721	3.2343	2.0677	4.1598	3.5320	2.6007		1.8008
H9	1.1027	2.1701	2.6715	2.0900	3.7622	2.4776	3.1187	1.8008

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	123.991	C1	C2	H7	115.366
C2	C1	F4	109.641	C2	C1	H8	111.929
C2	C1	H9	111.905	C2	C3	H5	121.928
C2	C3	H6	121.822	C3	C2	H7	120.635
F4	C1	H8	105.984	F4	C1	H9	107.817
H5	C3	H6	116.250

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.005
2	C	-0.036
3	C	-0.253
4	F	-0.321
5	H	0.121
6	H	0.115
7	H	0.120
8	H	0.132
9	H	0.126

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

	x	y	z	Total
	1.757	0.875	0.936	2.175
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.878	-1.325	-1.837
y	-1.325	-22.378	-0.914
z	-1.837	-0.914	-24.282

Traceless
	x	y	z
x	-2.548	-1.325	-1.837
y	-1.325	2.702	-0.914
z	-1.837	-0.914	-0.154

Polar
3z²-r²	-0.307
x²-y²	-3.500
xy	-1.325
xz	-1.837
yz	-0.914

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

	x	y	z
x	6.550	0.143	-0.926
y	0.143	4.340	-0.633
z	-0.926	-0.633	3.258

<r²> (average value of r²) Å²

<r²>	92.076
(<r²>)^1/2	9.596

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

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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