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

	hartrees
Energy at 0K	-217.149560
Energy at 298.15K
HF Energy	-217.149560
Nuclear repulsion energy	115.284814

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/6-311+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'	3151	3134	5.89	56.51	0.72	0.83
2	A'	3072	3055	4.06	143.05	0.10	0.19
3	A'	3047	3030	13.12	75.13	0.35	0.51
4	A'	2927	2911	34.81	189.99	0.10	0.18
5	A'	1652	1643	7.15	35.57	0.04	0.09
6	A'	1450	1442	4.84	14.57	0.51	0.67
7	A'	1416	1408	3.08	12.09	0.35	0.51
8	A'	1360	1352	9.47	4.93	0.70	0.83
9	A'	1286	1279	0.14	19.80	0.23	0.37
10	A'	1078	1072	30.68	1.48	0.55	0.71
11	A'	959	953	61.26	5.02	0.68	0.81
12	A'	869	865	4.75	5.10	0.05	0.10
13	A'	589	586	7.42	2.01	0.70	0.83
14	A'	252	251	2.24	1.49	0.44	0.61
15	A"	2954	2938	20.92	95.67	0.75	0.86
16	A"	1218	1211	0.05	4.12	0.75	0.86
17	A"	1009	1004	9.00	0.84	0.75	0.86
18	A"	988	983	10.57	0.18	0.75	0.86
19	A"	925	920	41.77	2.67	0.75	0.86
20	A"	543	540	11.52	1.24	0.75	0.86
21	A"	166	165	2.93	0.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15455.4 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15370.4 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/6-311+G(3df,2p)

A	B	C
0.57280	0.19396	0.14900

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.946	-0.207	0.000
C2	0.000	0.957	0.000
C3	1.332	0.878	0.000
F4	-0.269	-1.445	0.000
H5	1.948	1.774	0.000
H6	1.845	-0.080	0.000
H7	-0.499	1.930	0.000
H8	-1.593	-0.193	0.891
H9	-1.593	-0.193	-0.891

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5006	2.5240	1.4110	3.5078	2.7947	2.1834	1.1012	1.1012
C2	1.5006		1.3346	2.4175	2.1124	2.1169	1.0930	2.1572	2.1572
C3	2.5240	1.3346		2.8220	1.0872	1.0872	2.1113	3.2399	3.2399
F4	1.4110	2.4175	2.8220		3.9093	2.5170	3.3828	2.0287	2.0287
H5	3.5078	2.1124	1.0872	3.9093		1.8574	2.4516	4.1474	4.1474
H6	2.7947	2.1169	1.0872	2.5170	1.8574		3.0877	3.5537	3.5537
H7	2.1834	1.0930	2.1113	3.3828	2.4516	3.0877		2.5486	2.5486
H8	1.1012	2.1572	3.2399	2.0287	4.1474	3.5537	2.5486		1.7826
H9	1.1012	2.1572	3.2399	2.0287	4.1474	3.5537	2.5486	1.7826

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	125.713	C1	C2	H7	113.751
C2	C1	F4	112.222	C2	C1	H8	111.089
C2	C1	H9	111.089	C2	C3	H5	121.107
C2	C3	H6	121.552	C3	C2	H7	120.536
F4	C1	H8	107.068	F4	C1	H9	107.068
H5	C3	H6	117.340

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.124
2	C	-0.106
3	C	-0.329
4	F	-0.439
5	H	0.154
6	H	0.154
7	H	0.131
8	H	0.155
9	H	0.155

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

	x	y	z	Total
	-0.925	1.558	0.000	1.812
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.750	-0.289	0.000
y	-0.289	-26.221	0.000
z	0.000	0.000	-25.712

Traceless
	x	y	z
x	4.217	-0.289	0.000
y	-0.289	-2.490	0.000
z	0.000	0.000	-1.727

Polar
3z²-r²	-3.454
x²-y²	4.471
xy	-0.289
xz	0.000
yz	0.000

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

	x	y	z
x	7.751	0.410	0.000
y	0.410	5.951	0.000
z	0.000	0.000	4.872

<r²> (average value of r²) Å²

<r²>	82.264
(<r²>)^1/2	9.070

Conformer 2 (C1 gauche)

Jump to S1C1

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

	hartrees
Energy at 0K	-217.149989
Energy at 298.15K
HF Energy	-217.149989
Nuclear repulsion energy	113.151989

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/6-311+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	3134	3117	12.35	68.86	0.58	0.74
2	A	3065	3048	6.43	128.90	0.22	0.36
3	A	3053	3036	11.21	74.20	0.11	0.20
4	A	2998	2981	19.13	72.29	0.67	0.80
5	A	2948	2931	31.02	139.31	0.09	0.17
6	A	1647	1638	0.82	39.99	0.07	0.13
7	A	1463	1455	3.50	4.41	0.62	0.77
8	A	1425	1418	10.52	12.87	0.42	0.60
9	A	1341	1334	11.68	3.77	0.35	0.51
10	A	1288	1281	0.11	15.52	0.31	0.47
11	A	1219	1212	4.37	8.80	0.63	0.77
12	A	1146	1140	1.98	0.93	0.66	0.79
13	A	998	993	15.47	0.93	0.75	0.86
14	A	956	951	3.43	2.18	0.18	0.31
15	A	941	936	29.84	5.97	0.75	0.86
16	A	936	931	130.17	1.88	0.49	0.66
17	A	901	896	27.10	7.03	0.21	0.34
18	A	639	636	7.00	1.61	0.26	0.41
19	A	422	420	2.34	4.03	0.32	0.48
20	A	325	323	8.31	1.33	0.75	0.85
21	A	113	113	0.99	2.56	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15478.9 cm^-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 15393.7 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/6-311+G(3df,2p)

A	B	C
0.89624	0.13982	0.13613

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

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

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.435	0.337
C2	0.655	-0.373	0.266
C3	1.806	0.089	-0.231
F4	-1.654	-0.231	-0.363
H5	2.710	-0.516	-0.240
H6	1.889	1.096	-0.640
H7	0.591	-1.386	0.666
H8	-0.957	0.551	1.371
H9	-0.484	1.425	-0.122

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4974	2.5002	1.4271	3.4958	2.7579	2.2030	1.0993	1.0972
C2	1.4974		1.3363	2.3968	2.1214	2.1213	1.0913	2.1622	2.1627
C3	2.5002	1.3363		3.4774	1.0879	1.0897	2.1110	3.2277	2.6534
F4	1.4271	2.3968	3.4774		4.3749	3.7934	2.7259	2.0262	2.0417
H5	3.4958	2.1214	1.0879	4.3749		1.8527	2.4630	4.1455	3.7394
H6	2.7579	2.1213	1.0897	3.7934	1.8527		3.0901	3.5278	2.4512
H7	2.2030	1.0913	2.1110	2.7259	2.4630	3.0901		2.5786	3.1107
H8	1.0993	2.1622	3.2277	2.0262	4.1455	3.5278	2.5786		1.7937
H9	1.0972	2.1627	2.6534	2.0417	3.7394	2.4512	3.1107	1.7937

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	123.750	C1	C2	H7	115.756
C2	C1	F4	110.060	C2	C1	H8	111.842
C2	C1	H9	112.009	C2	C3	H5	121.779
C2	C3	H6	121.621	C3	C2	H7	120.487
F4	C1	H8	105.914	F4	C1	H9	107.238
H5	C3	H6	116.599

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.118
2	C	-0.046
3	C	-0.370
4	F	-0.424
5	H	0.156
6	H	0.143
7	H	0.132
8	H	0.153
9	H	0.140

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

	x	y	z	Total
	1.625	0.768	0.911	2.014
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.454	-1.281	-2.127
y	-1.281	-23.163	-1.054
z	-2.127	-1.054	-25.295

Traceless
	x	y	z
x	-2.225	-1.281	-2.127
y	-1.281	2.711	-1.054
z	-2.127	-1.054	-0.486

Polar
3z²-r²	-0.973
x²-y²	-3.291
xy	-1.281
xz	-2.127
yz	-1.054

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

	x	y	z
x	7.918	0.221	-0.630
y	0.221	5.638	-0.215
z	-0.630	-0.215	5.245

<r²> (average value of r²) Å²

<r²>	90.599
(<r²>)^1/2	9.518

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

using model chemistry: BLYP/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: BLYP/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)