CCCBDB calculation results Page

State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS cis	¹A^'
1	2	yes	C1 gauche	¹A

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-217.131087
Energy at 298.15K
HF Energy	-217.131087
Nuclear repulsion energy	114.466308

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/LANL2DZ

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'	3283	3156	12.48	42.30	0.70	0.83
2	A'	3183	3059	10.62	161.78	0.12	0.22
3	A'	3162	3039	11.87	23.19	0.73	0.84
4	A'	3058	2940	42.29	169.75	0.11	0.19
5	A'	1714	1648	4.04	23.36	0.10	0.19
6	A'	1506	1448	6.53	17.67	0.61	0.76
7	A'	1463	1406	10.09	11.09	0.48	0.65
8	A'	1403	1349	5.59	11.49	0.56	0.72
9	A'	1323	1271	0.22	15.75	0.48	0.65
10	A'	1112	1069	16.23	1.36	0.75	0.86
11	A'	981	943	50.37	6.18	0.74	0.85
12	A'	899	864	11.68	7.85	0.13	0.23
13	A'	594	571	5.14	3.18	0.75	0.86
14	A'	258	248	4.17	1.69	0.59	0.74
15	A"	3115	2994	35.01	78.40	0.75	0.86
16	A"	1217	1170	0.19	11.69	0.75	0.86
17	A"	1050	1010	1.57	1.92	0.75	0.86
18	A"	1027	987	38.38	0.08	0.75	0.86
19	A"	1005	966	70.17	4.04	0.75	0.86
20	A"	572	549	19.52	6.85	0.75	0.86
21	A"	160	154	4.85	4.50	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16042.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15420.2 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 B3LYP/LANL2DZ

A	B	C
0.54819	0.19548	0.14820

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.967	-0.182	0.000
C2	0.000	0.972	0.000
C3	1.340	0.850	0.000
F4	-0.262	-1.450	0.000
H5	1.985	1.726	0.000
H6	1.817	-0.126	0.000
H7	-0.471	1.957	0.000
H8	-1.603	-0.174	0.896
H9	-1.603	-0.174	-0.896

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5054	2.5278	1.4515	3.5146	2.7844	2.1953	1.0986	1.0986
C2	1.5054		1.3458	2.4367	2.1231	2.1224	1.0918	2.1646	2.1646
C3	2.5278	1.3458		2.8041	1.0870	1.0861	2.1226	3.2425	3.2425
F4	1.4515	2.4367	2.8041		3.8909	2.4653	3.4138	2.0564	2.0564
H5	3.5146	2.1231	1.0870	3.8909		1.8590	2.4668	4.1573	4.1573
H6	2.7844	2.1224	1.0861	2.4653	1.8590		3.0936	3.5352	3.5352
H7	2.1953	1.0918	2.1226	3.4138	2.4668	3.0936		2.5739	2.5739
H8	1.0986	2.1646	3.2425	2.0564	4.1573	3.5352	2.5739		1.7922
H9	1.0986	2.1646	3.2425	2.0564	4.1573	3.5352	2.5739	1.7922

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	124.795	C1	C2	H7	114.458
C2	C1	F4	110.972	C2	C1	H8	111.496
C2	C1	H9	111.496	C2	C3	H5	121.184
C2	C3	H6	121.197	C3	C2	H7	120.747
F4	C1	H8	106.671	F4	C1	H9	106.671
H5	C3	H6	117.619

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.179
2	C	-0.097
3	C	-0.501
4	F	-0.280
5	H	0.210
6	H	0.242
7	H	0.201
8	H	0.202
9	H	0.202

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

	x	y	z	Total
	-1.161	2.088	0.000	2.389
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.081	-0.405	0.000
y	-0.405	-25.862	0.000
z	0.000	0.000	-25.157

Traceless
	x	y	z
x	5.429	-0.405	0.000
y	-0.405	-3.243	0.000
z	0.000	0.000	-2.186

Polar
3z²-r²	-4.372
x²-y²	5.781
xy	-0.405
xz	0.000
yz	0.000

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

	x	y	z
x	6.421	0.166	0.000
y	0.166	4.343	0.000
z	0.000	0.000	2.752

<r²> (average value of r²) Å²

<r²>	82.045
(<r²>)^1/2	9.058

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3LYP/LANL2DZ

	hartrees
Energy at 0K	-217.131470
Energy at 298.15K
HF Energy	-217.131470
Nuclear repulsion energy	112.059710

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/LANL2DZ

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	3139	25.08	53.84	0.56	0.72
2	A	3192	3068	11.30	88.14	0.21	0.35
3	A	3158	3035	15.84	79.88	0.17	0.29
4	A	3151	3029	17.91	54.24	0.75	0.86
5	A	3079	2960	43.53	124.49	0.09	0.16
6	A	1707	1641	0.80	30.02	0.12	0.22
7	A	1513	1454	7.53	6.81	0.63	0.77
8	A	1477	1420	19.22	13.84	0.52	0.69
9	A	1392	1338	7.14	4.95	0.73	0.84
10	A	1323	1272	0.08	14.49	0.52	0.68
11	A	1242	1194	4.21	16.86	0.72	0.84
12	A	1179	1133	0.55	4.89	0.66	0.79
13	A	1050	1009	11.13	3.36	0.73	0.84
14	A	1011	972	86.29	3.30	0.75	0.86
15	A	993	955	8.93	1.29	0.34	0.51
16	A	973	935	80.46	4.38	0.49	0.66
17	A	916	881	43.18	12.67	0.26	0.42
18	A	657	631	9.51	4.28	0.49	0.66
19	A	431	415	2.85	5.43	0.47	0.64
20	A	323	310	10.06	3.59	0.74	0.85
21	A	111	107	1.66	6.23	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16071.5 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 15447.9 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/LANL2DZ

A	B	C
0.88777	0.13704	0.13278

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

Geometric Data calculated at B3LYP/LANL2DZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.593	0.471	0.317
C2	0.655	-0.362	0.276
C3	1.827	0.070	-0.232
F4	-1.682	-0.254	-0.346
H5	2.717	-0.555	-0.218
H6	1.933	1.060	-0.673
H7	0.570	-1.361	0.703
H8	-0.943	0.642	1.342
H9	-0.474	1.423	-0.211

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5004	2.5132	1.4668	3.5056	2.7757	2.2035	1.0972	1.0953
C2	1.5004		1.3481	2.4216	2.1288	2.1340	1.0898	2.1677	2.1674
C3	2.5132	1.3481		3.5263	1.0872	1.0890	2.1215	3.2371	2.6696
F4	1.4668	2.4216	3.5263		4.4114	3.8603	2.7202	2.0491	2.0710
H5	3.5056	2.1288	1.0872	4.4114		1.8515	2.4712	4.1550	3.7540
H6	2.7757	2.1340	1.0890	3.8603	1.8515		3.1000	3.5366	2.4776
H7	2.2035	1.0898	2.1215	2.7202	2.4712	3.1000		2.5909	3.1105
H8	1.0972	2.1677	3.2371	2.0491	4.1550	3.5366	2.5909		1.8006
H9	1.0953	2.1674	2.6696	2.0710	3.7540	2.4776	3.1105	1.8006

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	123.746	C1	C2	H7	115.659
C2	C1	F4	109.393	C2	C1	H8	112.195
C2	C1	H9	112.290	C2	C3	H5	121.519
C2	C3	H6	121.878	C3	C2	H7	120.591
F4	C1	H8	105.193	F4	C1	H9	106.973
H5	C3	H6	116.603

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	-0.206
2	C	-0.040
3	C	-0.517
4	F	-0.285
5	H	0.218
6	H	0.213
7	H	0.228
8	H	0.195
9	H	0.194

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

	x	y	z	Total
	2.065	1.091	1.134	2.596
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.363	-1.665	-2.416
y	-1.665	-21.976	-1.299
z	-2.416	-1.299	-24.539

Traceless
	x	y	z
x	-3.105	-1.665	-2.416
y	-1.665	3.475	-1.299
z	-2.416	-1.299	-0.370

Polar
3z²-r²	-0.740
x²-y²	-4.387
xy	-1.665
xz	-2.416
yz	-1.299

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

	x	y	z
x	6.436	0.313	-0.891
y	0.313	4.024	-0.521
z	-0.891	-0.521	3.263

<r²> (average value of r²) Å²

<r²>	91.661
(<r²>)^1/2	9.574

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

using model chemistry: B3LYP/LANL2DZ

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/LANL2DZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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