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 B3PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.133983
Energy at 298.15K
HF Energy	-217.133983
Nuclear repulsion energy	116.654308

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 B3PW91/6-311+G(3df,2p)

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'	3241	3103	4.05	51.98	0.71	0.83
2	A'	3156	3021	3.19	160.01	0.10	0.19
3	A'	3140	3006	9.51	39.56	0.55	0.71
4	A'	3013	2885	32.83	177.94	0.10	0.18
5	A'	1720	1646	6.53	39.65	0.05	0.10
6	A'	1485	1422	6.50	12.75	0.51	0.67
7	A'	1442	1381	6.59	9.95	0.39	0.56
8	A'	1406	1346	8.75	3.31	0.74	0.85
9	A'	1313	1256	0.22	18.94	0.23	0.37
10	A'	1137	1089	59.37	1.49	0.69	0.82
11	A'	1011	968	38.84	4.78	0.67	0.80
12	A'	913	874	1.37	5.18	0.03	0.06
13	A'	611	585	6.61	1.64	0.68	0.81
14	A'	258	247	2.10	1.35	0.45	0.62
15	A"	3048	2918	18.90	85.80	0.75	0.86
16	A"	1266	1212	0.00	3.85	0.75	0.86
17	A"	1042	998	11.44	1.21	0.75	0.86
18	A"	1019	976	7.69	0.08	0.75	0.86
19	A"	960	919	46.55	2.44	0.75	0.86
20	A"	560	536	11.81	1.28	0.75	0.86
21	A"	179	171	3.06	0.83	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15959.6 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 15278.2 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 B3PW91/6-311+G(3df,2p)

A	B	C
0.58583	0.19921	0.15292

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

Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.936	-0.211	0.000
C2	0.000	0.947	0.000
C3	1.321	0.861	0.000
F4	-0.269	-1.419	0.000
H5	1.939	1.749	0.000
H6	1.823	-0.099	0.000
H7	-0.490	1.918	0.000
H8	-1.581	-0.188	0.885
H9	-1.581	-0.188	-0.885

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4888	2.4985	1.3806	3.4796	2.7607	2.1745	1.0959	1.0959
C2	1.4888		1.3241	2.3819	2.0986	2.1014	1.0872	2.1382	2.1382
C3	2.4985	1.3241		2.7798	1.0822	1.0824	2.0973	3.2105	3.2105
F4	1.3806	2.3819	2.7798		3.8620	2.4736	3.3445	2.0059	2.0059
H5	3.4796	2.0986	1.0822	3.8620		1.8513	2.4353	4.1145	4.1145
H6	2.7607	2.1014	1.0824	2.4736	1.8513		3.0682	3.5182	3.5182
H7	2.1745	1.0872	2.0973	3.3445	2.4353	3.0682		2.5312	2.5312
H8	1.0959	2.1382	3.2105	2.0059	4.1145	3.5182	2.5312		1.7708
H9	1.0959	2.1382	3.2105	2.0059	4.1145	3.5182	2.5312	1.7708

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	125.197	C1	C2	H7	114.259
C2	C1	F4	112.163	C2	C1	H8	110.722
C2	C1	H9	110.722	C2	C3	H5	121.080
C2	C3	H6	121.340	C3	C2	H7	120.544
F4	C1	H8	107.634	F4	C1	H9	107.634
H5	C3	H6	117.580

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.265
2	C	-0.127
3	C	-0.310
4	F	-0.459
5	H	0.135
6	H	0.135
7	H	0.108
8	H	0.126
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
	-0.917	1.498	0.000	1.756
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.156	-0.277	0.000
y	-0.277	-25.478	0.000
z	0.000	0.000	-25.272

Traceless
	x	y	z
x	4.219	-0.277	0.000
y	-0.277	-2.264	0.000
z	0.000	0.000	-1.955

Polar
3z²-r²	-3.911
x²-y²	4.322
xy	-0.277
xz	0.000
yz	0.000

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

	x	y	z
x	7.405	0.369	0.000
y	0.369	5.602	0.000
z	0.000	0.000	4.655

<r²> (average value of r²) Å²

<r²>	80.287
(<r²>)^1/2	8.960

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B3PW91/6-311+G(3df,2p)

	hartrees
Energy at 0K	-217.133726
Energy at 298.15K
HF Energy	-217.133726
Nuclear repulsion energy	114.412256

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 B3PW91/6-311+G(3df,2p)

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	3224	3086	9.20	61.36	0.59	0.74
2	A	3154	3019	4.96	118.34	0.22	0.36
3	A	3135	3001	8.50	69.97	0.10	0.19
4	A	3084	2952	18.13	65.00	0.68	0.81
5	A	3029	2900	29.33	133.28	0.09	0.16
6	A	1716	1643	0.75	41.20	0.07	0.13
7	A	1495	1432	4.36	3.87	0.65	0.79
8	A	1455	1393	17.60	9.82	0.50	0.66
9	A	1383	1324	11.00	3.92	0.24	0.39
10	A	1313	1257	0.07	14.41	0.31	0.47
11	A	1264	1210	4.33	7.23	0.65	0.79
12	A	1180	1130	2.54	1.10	0.62	0.76
13	A	1045	1000	114.58	5.45	0.54	0.70
14	A	1032	988	35.20	2.20	0.70	0.83
15	A	988	946	3.77	1.73	0.14	0.24
16	A	972	930	52.77	2.13	0.54	0.70
17	A	928	888	2.31	3.16	0.12	0.21
18	A	658	630	7.77	1.49	0.30	0.46
19	A	435	417	2.50	3.55	0.32	0.49
20	A	329	315	7.22	1.17	0.73	0.85
21	A	116	111	1.01	2.52	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15967.9 cm^-1
Scaled (by 0.9573) Zero Point Vibrational Energy (zpe) 15286.1 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 B3PW91/6-311+G(3df,2p)

A	B	C
0.93952	0.14253	0.13807

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

Geometric Data calculated at B3PW91/6-311+G(3df,2p)

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.427	0.318
C2	0.645	-0.379	0.243
C3	1.796	0.093	-0.214
F4	-1.641	-0.223	-0.344
H5	2.695	-0.511	-0.223
H6	1.884	1.106	-0.592
H7	0.573	-1.398	0.610
H8	-0.928	0.560	1.355
H9	-0.475	1.409	-0.143

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4880	2.4809	1.3921	3.4721	2.7346	2.1917	1.0946	1.0924
C2	1.4880		1.3253	2.3654	2.1067	2.1061	1.0862	2.1429	2.1445
C3	2.4809	1.3253		3.4544	1.0828	1.0848	2.0971	3.1783	2.6260
F4	1.3921	2.3654	3.4544		4.3477	3.7758	2.6825	2.0025	2.0166
H5	3.4721	2.1067	1.0828	4.3477		1.8460	2.4461	4.0942	3.7070
H6	2.7346	2.1061	1.0848	3.7758	1.8460		3.0714	3.4635	2.4204
H7	2.1917	1.0862	2.0971	2.6825	2.4461	3.0714		2.5776	3.0900
H8	1.0946	2.1429	3.1783	2.0025	4.0942	3.4635	2.5776		1.7805
H9	1.0924	2.1445	2.6260	2.0166	3.7070	2.4204	3.0900	1.7805

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	123.631	C1	C2	H7	115.854
C2	C1	F4	110.379	C2	C1	H8	111.229
C2	C1	H9	111.495	C2	C3	H5	121.719
C2	C3	H6	121.504	C3	C2	H7	120.503
F4	C1	H8	106.658	F4	C1	H9	107.906
H5	C3	H6	116.776

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311+G(3df,2p) Charges (e)

Number	Element	Mulliken
1	C	0.233
2	C	-0.032
3	C	-0.362
4	F	-0.443
5	H	0.135
6	H	0.124
7	H	0.107
8	H	0.125
9	H	0.113

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

	x	y	z	Total
	1.529	0.747	0.861	1.908
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.758	-1.198	-2.039
y	-1.198	-22.512	-1.050
z	-2.039	-1.050	-24.896

Traceless
	x	y	z
x	-2.054	-1.198	-2.039
y	-1.198	2.815	-1.050
z	-2.039	-1.050	-0.761

Polar
3z²-r²	-1.521
x²-y²	-3.246
xy	-1.198
xz	-2.039
yz	-1.050

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

	x	y	z
x	7.439	0.242	-0.601
y	0.242	5.385	-0.205
z	-0.601	-0.205	4.967

<r²> (average value of r²) Å²

<r²>	88.871
(<r²>)^1/2	9.427

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

using model chemistry: B3PW91/6-311+G(3df,2p)

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: B3PW91/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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