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(2df,p)

	hartrees
Energy at 0K	-217.069351
Energy at 298.15K
HF Energy	-217.069351
Nuclear repulsion energy	115.702733

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(2df,p)

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	3152	7.92	51.79	0.72	0.84
2	A'	3088	3071	4.49	131.73	0.11	0.20
3	A'	3066	3049	14.29	54.59	0.47	0.64
4	A'	2902	2886	47.32	161.73	0.11	0.19
5	A'	1660	1651	4.82	13.79	0.11	0.20
6	A'	1458	1450	3.78	17.21	0.57	0.72
7	A'	1406	1398	3.55	13.17	0.46	0.63
8	A'	1377	1369	15.64	16.49	0.61	0.75
9	A'	1280	1273	0.17	17.02	0.40	0.57
10	A'	1095	1089	39.75	1.63	0.66	0.79
11	A'	979	974	34.45	5.05	0.73	0.85
12	A'	880	875	1.10	3.83	0.12	0.21
13	A'	589	586	4.49	1.53	0.72	0.84
14	A'	262	260	1.62	0.98	0.48	0.64
15	A"	2924	2908	42.69	100.58	0.75	0.86
16	A"	1222	1216	0.01	9.58	0.75	0.86
17	A"	1015	1010	8.63	0.25	0.75	0.86
18	A"	1000	994	7.46	0.02	0.75	0.86
19	A"	913	908	28.05	0.15	0.75	0.86
20	A"	546	543	6.23	8.96	0.75	0.86
21	A"	179	178	1.90	4.54	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15504.2 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15419.0 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 BLYP/6-31G(2df,p)

A	B	C
0.56953	0.19792	0.15109

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.209	0.000
C2	0.000	0.961	0.000
C3	1.333	0.853	0.000
F4	-0.267	-1.424	0.000
H5	1.980	1.730	0.000
H6	1.816	-0.125	0.000
H7	-0.491	1.941	0.000
H8	-1.606	-0.179	0.891
H9	-1.606	-0.179	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5061	2.5153	1.3919	3.5116	2.7644	2.1984	1.1087	1.1087
C2	1.5061		1.3374	2.4005	2.1240	2.1161	1.0956	2.1618	2.1618
C3	2.5153	1.3374		2.7828	1.0905	1.0904	2.1238	3.2396	3.2396
F4	1.3919	2.4005	2.7828		3.8731	2.4550	3.3724	2.0341	2.0341
H5	3.5116	2.1240	1.0905	3.8731		1.8626	2.4797	4.1591	4.1591
H6	2.7644	2.1161	1.0904	2.4550	1.8626		3.0966	3.5365	3.5365
H7	2.1984	1.0956	2.1238	3.3724	2.4797	3.0966		2.5555	2.5555
H8	1.1087	2.1618	3.2396	2.0341	4.1591	3.5365	2.5555		1.7821
H9	1.1087	2.1618	3.2396	2.0341	4.1591	3.5365	2.5555	1.7821

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	124.297	C1	C2	H7	114.419
C2	C1	F4	111.794	C2	C1	H8	110.616
C2	C1	H9	110.616	C2	C3	H5	121.725
C2	C3	H6	120.963	C3	C2	H7	121.284
F4	C1	H8	108.339	F4	C1	H9	108.339
H5	C3	H6	117.312

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.104
2	C	0.023
3	C	-0.274
4	F	-0.114
5	H	0.095
6	H	0.105
7	H	0.074
8	H	0.098
9	H	0.098

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

	x	y	z	Total
	-0.791	1.231	0.000	1.463
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.423	-0.272	0.000
y	-0.272	-24.818	0.000
z	0.000	0.000	-24.592

Traceless
	x	y	z
x	3.282	-0.272	0.000
y	-0.272	-1.810	0.000
z	0.000	0.000	-1.472

Polar
3z²-r²	-2.944
x²-y²	3.395
xy	-0.272
xz	0.000
yz	0.000

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

	x	y	z
x	6.931	0.367	0.000
y	0.367	5.065	0.000
z	0.000	0.000	3.382

<r²> (average value of r²) Å²

<r²>	80.902
(<r²>)^1/2	8.995

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/6-31G(2df,p)

	hartrees
Energy at 0K	-217.067848
Energy at 298.15K
HF Energy	-217.067848
Nuclear repulsion energy	113.307553

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(2df,p)

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	3147	3130	15.25	63.53	0.60	0.75
2	A	3075	3058	5.71	138.99	0.21	0.35
3	A	3065	3048	14.07	40.39	0.16	0.27
4	A	2967	2951	35.32	63.75	0.65	0.79
5	A	2917	2901	44.57	122.51	0.14	0.24
6	A	1658	1648	0.51	14.71	0.12	0.22
7	A	1462	1454	0.72	10.02	0.63	0.78
8	A	1426	1418	13.05	13.37	0.49	0.66
9	A	1362	1355	17.54	5.32	0.71	0.83
10	A	1284	1277	0.23	15.04	0.49	0.66
11	A	1225	1219	3.88	13.40	0.72	0.83
12	A	1146	1139	1.99	1.81	0.71	0.83
13	A	1010	1005	19.75	1.83	0.41	0.58
14	A	999	994	97.35	4.50	0.53	0.69
15	A	957	952	3.35	0.79	0.17	0.29
16	A	927	922	28.34	0.27	0.33	0.49
17	A	901	896	2.64	3.05	0.17	0.29
18	A	636	633	4.73	5.46	0.63	0.77
19	A	422	419	1.67	4.20	0.47	0.64
20	A	313	311	5.74	3.68	0.75	0.85
21	A	112	112	0.75	5.32	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15505.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15420.6 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/6-31G(2df,p)

A	B	C
0.92652	0.13966	0.13500

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

Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.615	0.444	0.306
C2	0.649	-0.372	0.251
C3	1.819	0.083	-0.214
F4	-1.657	-0.238	-0.338
H5	2.721	-0.531	-0.210
H6	1.924	1.096	-0.611
H7	0.561	-1.392	0.640
H8	-0.930	0.615	1.353
H9	-0.477	1.426	-0.181

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5047	2.5144	1.4025	3.5133	2.7767	2.2046	1.1072	1.1047
C2	1.5047		1.3384	2.3839	2.1288	2.1265	1.0951	2.1641	2.1644
C3	2.5144	1.3384		3.4930	1.0914	1.0933	2.1179	3.2089	2.6602
F4	1.4025	2.3839	3.4930		4.3902	3.8311	2.6846	2.0293	2.0457
H5	3.5133	2.1288	1.0914	4.3902		1.8559	2.4759	4.1339	3.7497
H6	2.7767	2.1265	1.0933	3.8311	1.8559		3.1001	3.4979	2.4615
H7	2.2046	1.0951	2.1179	2.6846	2.4759	3.1001		2.5996	3.1124
H8	1.1072	2.1641	3.2089	2.0293	4.1339	3.4979	2.5996		1.7932
H9	1.1047	2.1644	2.6602	2.0457	3.7497	2.4615	3.1124	1.7932

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	124.250	C1	C2	H7	115.079
C2	C1	F4	110.120	C2	C1	H8	110.988
C2	C1	H9	111.167	C2	C3	H5	122.031
C2	C3	H6	121.649	C3	C2	H7	120.665
F4	C1	H8	107.338	F4	C1	H9	108.781
H5	C3	H6	116.317

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	-0.101
2	C	0.040
3	C	-0.271
4	F	-0.129
5	H	0.103
6	H	0.095
7	H	0.080
8	H	0.093
9	H	0.089

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

	x	y	z	Total
	1.261	0.597	0.708	1.565
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.147	-0.981	-1.491
y	-0.981	-22.460	-0.824
z	-1.491	-0.824	-24.258

Traceless
	x	y	z
x	-1.788	-0.981	-1.491
y	-0.981	2.243	-0.824
z	-1.491	-0.824	-0.454

Polar
3z²-r²	-0.909
x²-y²	-2.687
xy	-0.981
xz	-1.491
yz	-0.824

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

	x	y	z
x	6.816	0.092	-0.840
y	0.092	4.828	-0.501
z	-0.840	-0.501	3.808

<r²> (average value of r²) Å²

<r²>	90.160
(<r²>)^1/2	9.495

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

using model chemistry: BLYP/6-31G(2df,p)

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(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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