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/6-311G*

	hartrees
Energy at 0K	-217.119599
Energy at 298.15K
HF Energy	-217.119599
Nuclear repulsion energy	115.244792

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/6-311G*

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	3143	13.27	61.23	0.73	0.84
2	A'	3071	3063	6.96	140.31	0.14	0.24
3	A'	3046	3038	21.36	71.75	0.41	0.58
4	A'	2926	2918	48.48	185.47	0.12	0.21
5	A'	1662	1658	5.14	15.87	0.11	0.20
6	A'	1469	1466	3.03	18.96	0.57	0.72
7	A'	1417	1413	3.99	10.94	0.48	0.65
8	A'	1378	1374	13.67	13.70	0.66	0.80
9	A'	1289	1285	0.08	17.34	0.33	0.50
10	A'	1082	1079	28.09	2.23	0.73	0.84
11	A'	968	966	56.03	4.69	0.69	0.82
12	A'	875	873	3.51	3.02	0.14	0.24
13	A'	592	590	6.07	1.98	0.74	0.85
14	A'	258	258	2.30	1.27	0.51	0.68
15	A"	2953	2946	44.04	111.99	0.75	0.86
16	A"	1221	1218	0.02	10.02	0.75	0.86
17	A"	1013	1011	6.77	0.52	0.75	0.86
18	A"	988	985	17.56	0.17	0.75	0.86
19	A"	901	899	42.74	0.61	0.75	0.86
20	A"	540	538	11.21	8.14	0.75	0.86
21	A"	169	169	2.53	4.57	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15483.4 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 15444.7 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/6-311G*

A	B	C
0.56767	0.19534	0.14948

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.949	-0.205	0.000
C2	0.000	0.963	0.000
C3	1.333	0.865	0.000
F4	-0.269	-1.440	0.000
H5	1.969	1.751	0.000
H6	1.830	-0.106	0.000
H7	-0.490	1.944	0.000
H8	-1.599	-0.184	0.893
H9	-1.599	-0.184	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5044	2.5205	1.4102	3.5131	2.7812	2.1970	1.1046	1.1046
C2	1.5044		1.3367	2.4172	2.1212	2.1192	1.0966	2.1605	2.1605
C3	2.5205	1.3367		2.8065	1.0910	1.0904	2.1182	3.2393	3.2393
F4	1.4102	2.4172	2.8065		3.8973	2.4868	3.3906	2.0356	2.0356
H5	3.5131	2.1212	1.0910	3.8973		1.8621	2.4664	4.1559	4.1559
H6	2.7812	2.1192	1.0904	2.4868	1.8621		3.0955	3.5441	3.5441
H7	2.1970	1.0966	2.1182	3.3906	2.4664	3.0955		2.5602	2.5602
H8	1.1046	2.1605	3.2393	2.0356	4.1559	3.5441	2.5602		1.7865
H9	1.1046	2.1605	3.2393	2.0356	4.1559	3.5441	2.5602	1.7865

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	124.926	C1	C2	H7	114.360
C2	C1	F4	112.023	C2	C1	H8	110.882
C2	C1	H9	110.882	C2	C3	H5	121.469
C2	C3	H6	121.312	C3	C2	H7	120.714
F4	C1	H8	107.466	F4	C1	H9	107.466
H5	C3	H6	117.218

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.095
2	C	-0.220
3	C	-0.383
4	F	-0.256
5	H	0.192
6	H	0.201
7	H	0.178
8	H	0.192
9	H	0.192

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

	x	y	z	Total
	-0.901	1.466	0.000	1.721
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.477	-0.354	0.000
y	-0.354	-25.500	0.000
z	0.000	0.000	-25.375

Traceless
	x	y	z
x	3.961	-0.354	0.000
y	-0.354	-2.074	0.000
z	0.000	0.000	-1.887

Polar
3z²-r²	-3.774
x²-y²	4.023
xy	-0.354
xz	0.000
yz	0.000

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

	x	y	z
x	7.082	0.326	0.000
y	0.326	4.996	0.000
z	0.000	0.000	3.342

<r²> (average value of r²) Å²

<r²>	81.831
(<r²>)^1/2	9.046

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-217.118817
Energy at 298.15K
HF Energy	-217.118817
Nuclear repulsion energy	112.959987

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/6-311G*

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	3129	3121	23.94	73.76	0.60	0.75
2	A	3061	3054	11.19	133.03	0.27	0.42
3	A	3048	3040	18.96	70.97	0.15	0.26
4	A	2991	2984	34.35	80.84	0.68	0.81
5	A	2941	2934	47.46	137.00	0.12	0.22
6	A	1657	1653	0.79	17.02	0.14	0.24
7	A	1474	1471	1.78	8.79	0.66	0.79
8	A	1433	1429	14.25	12.49	0.56	0.72
9	A	1364	1361	15.18	5.27	0.60	0.75
10	A	1290	1286	0.19	13.68	0.40	0.57
11	A	1229	1226	3.88	15.30	0.70	0.82
12	A	1151	1148	1.62	1.29	0.75	0.86
13	A	997	994	14.18	0.52	0.67	0.80
14	A	964	962	67.76	4.03	0.50	0.67
15	A	955	952	56.05	2.64	0.75	0.85
16	A	916	914	52.48	0.80	0.29	0.45
17	A	905	903	4.42	3.22	0.22	0.36
18	A	633	631	7.00	4.51	0.61	0.76
19	A	424	423	2.60	4.64	0.48	0.65
20	A	319	318	7.44	4.03	0.75	0.86
21	A	115	115	0.98	5.98	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15497.4 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 15458.6 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/6-311G*

A	B	C
0.91599	0.13886	0.13443

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.607	0.448	0.313
C2	0.652	-0.368	0.257
C3	1.820	0.080	-0.220
F4	-1.665	-0.240	-0.343
H5	2.720	-0.538	-0.215
H6	1.927	1.089	-0.628
H7	0.568	-1.385	0.654
H8	-0.937	0.607	1.354
H9	-0.482	1.425	-0.180

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5015	2.5117	1.4224	3.5096	2.7784	2.2041	1.1033	1.1011
C2	1.5015		1.3385	2.3969	2.1274	2.1289	1.0952	2.1629	2.1659
C3	2.5117	1.3385		3.5017	1.0917	1.0936	2.1162	3.2175	2.6661
F4	1.4224	2.3969	3.5017		4.3965	3.8408	2.7001	2.0314	2.0485
H5	3.5096	2.1274	1.0917	4.3965		1.8562	2.4703	4.1401	3.7556
H6	2.7784	2.1289	1.0936	3.8408	1.8562		3.1006	3.5163	2.4737
H7	2.2041	1.0952	2.1162	2.7001	2.4703	3.1006		2.5929	3.1135
H8	1.1033	2.1629	3.2175	2.0314	4.1401	3.5163	2.5929		1.7970
H9	1.1011	2.1659	2.6661	2.0485	3.7556	2.4737	3.1135	1.7970

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	124.253	C1	C2	H7	115.267
C2	C1	F4	110.088	C2	C1	H8	111.350
C2	C1	H9	111.728	C2	C3	H5	121.857
C2	C3	H6	121.845	C3	C2	H7	120.475
F4	C1	H8	106.400	F4	C1	H9	107.862
H5	C3	H6	116.297

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	-0.115
2	C	-0.170
3	C	-0.397
4	F	-0.265
5	H	0.199
6	H	0.192
7	H	0.186
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
	1.493	0.740	0.834	1.864
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.916	-1.122	-1.783
y	-1.122	-22.743	-0.994
z	-1.783	-0.994	-24.909

Traceless
	x	y	z
x	-2.090	-1.122	-1.783
y	-1.122	2.670	-0.994
z	-1.783	-0.994	-0.580

Polar
3z²-r²	-1.160
x²-y²	-3.173
xy	-1.122
xz	-1.783
yz	-0.994

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

	x	y	z
x	6.911	0.141	-0.883
y	0.141	4.805	-0.526
z	-0.883	-0.526	3.800

<r²> (average value of r²) Å²

<r²>	90.875
(<r²>)^1/2	9.533

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

using model chemistry: BLYP/6-311G*

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/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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