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 B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-215.674858
Energy at 298.15K
HF Energy	-215.543984
Nuclear repulsion energy	116.135280

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 B2PLYP=FULLultrafine/3-21G

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'	3291	3291	4.72	43.00	0.70	0.83
2	A'	3210	3210	6.00	129.59	0.14	0.25
3	A'	3196	3196	5.05	26.66	0.66	0.79
4	A'	3062	3062	36.33	130.71	0.12	0.21
5	A'	1722	1722	2.31	5.96	0.08	0.15
6	A'	1592	1592	1.10	23.02	0.65	0.79
7	A'	1503	1503	6.91	10.72	0.53	0.69
8	A'	1446	1446	8.96	13.78	0.58	0.73
9	A'	1363	1363	0.16	15.41	0.43	0.60
10	A'	1139	1139	14.50	2.86	0.72	0.84
11	A'	1033	1033	33.42	4.88	0.74	0.85
12	A'	907	907	2.72	4.73	0.16	0.28
13	A'	613	613	2.33	1.62	0.74	0.85
14	A'	307	307	4.77	0.75	0.51	0.67
15	A"	3091	3091	41.19	90.33	0.75	0.86
16	A"	1280	1280	0.15	14.57	0.75	0.86
17	A"	1090	1090	2.77	0.83	0.75	0.86
18	A"	1051	1051	24.89	0.06	0.75	0.86
19	A"	996	996	46.66	0.53	0.75	0.86
20	A"	591	591	13.69	14.04	0.75	0.86
21	A"	194	194	3.60	6.22	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16338.5 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16338.5 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 B2PLYP=FULLultrafine/3-21G

A	B	C
0.54551	0.20799	0.15496

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.979	0.000
C2	-0.967	0.177	0.000
C3	-0.539	1.437	0.000
F4	1.339	-0.493	0.000
H5	-1.218	2.279	0.000
H6	0.523	1.642	0.000
H7	-2.020	-0.083	0.000
H8	-0.151	-1.605	0.887
H9	-0.151	-1.605	-0.887

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5069	2.4753	1.4249	3.4782	2.6733	2.2098	1.0955	1.0955
C2	1.5069		1.3307	2.4012	2.1170	2.0899	1.0848	2.1506	2.1506
C3	2.4753	1.3307		2.6927	1.0817	1.0817	2.1222	3.1916	3.1916
F4	1.4249	2.4012	2.6927		3.7710	2.2859	3.3841	2.0597	2.0597
H5	3.4782	2.1170	1.0817	3.7710		1.8536	2.4944	4.1238	4.1238
H6	2.6733	2.0899	1.0817	2.2859	1.8536		3.0732	3.4326	3.4326
H7	2.2098	1.0848	2.1222	3.3841	2.4944	3.0732		2.5681	2.5681
H8	1.0955	2.1506	3.1916	2.0597	4.1238	3.4326	2.5681		1.7735
H9	1.0955	2.1506	3.1916	2.0597	4.1238	3.4326	2.5681	1.7735

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	121.339	C1	C2	H7	116.048
C2	C1	F4	109.947	C2	C1	H8	110.465
C2	C1	H9	110.465	C2	C3	H5	122.366
C2	C3	H6	119.716	C3	C2	H7	122.614
F4	C1	H8	108.915	F4	C1	H9	108.915
H5	C3	H6	117.917

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/3-21G

	hartrees
Energy at 0K	-215.670633
Energy at 298.15K
HF Energy	-215.540001
Nuclear repulsion energy	113.003248

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 B2PLYP=FULLultrafine/3-21G

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	3261	3261	12.70	54.62	0.53	0.69
2	A	3206	3206	3.76	83.10	0.33	0.49
3	A	3174	3174	6.83	65.00	0.11	0.20
4	A	3109	3109	34.30	59.55	0.72	0.84
5	A	3066	3066	34.12	105.77	0.13	0.23
6	A	1719	1719	0.78	6.44	0.09	0.17
7	A	1592	1592	0.53	14.40	0.70	0.83
8	A	1527	1527	11.03	11.26	0.48	0.65
9	A	1444	1444	17.81	6.57	0.75	0.86
10	A	1362	1362	0.08	12.89	0.47	0.64
11	A	1289	1289	2.42	19.40	0.73	0.84
12	A	1198	1198	0.74	2.45	0.71	0.83
13	A	1066	1066	16.09	2.24	0.56	0.72
14	A	1059	1059	56.58	4.98	0.59	0.74
15	A	1029	1029	6.52	1.07	0.75	0.85
16	A	988	988	54.15	0.39	0.62	0.77
17	A	938	938	8.61	3.78	0.15	0.26
18	A	638	638	10.01	9.91	0.73	0.84
19	A	454	454	2.08	5.08	0.47	0.64
20	A	301	301	6.15	3.72	0.75	0.86
21	A	99	99	1.64	7.48	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16259.4 cm^-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 16259.4 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 B2PLYP=FULLultrafine/3-21G

A	B	C
1.00195	0.13771	0.13042

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

Geometric Data calculated at B2PLYP=FULLultrafine/3-21G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.588	0.485	0.235
C2	0.643	-0.377	0.200
C3	1.845	0.059	-0.173
F4	-1.706	-0.253	-0.261
H5	2.720	-0.578	-0.142
H6	1.999	1.073	-0.528
H7	0.498	-1.394	0.549
H8	-0.811	0.785	1.265
H9	-0.444	1.387	-0.367

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5036	2.5040	1.4287	3.4956	2.7611	2.1931	1.0951	1.0937
C2	1.5036		1.3324	2.3970	2.1149	2.1151	1.0847	2.1444	2.1480
C3	2.5040	1.3324		3.5662	1.0828	1.0854	2.1090	3.1064	2.6533
F4	1.4287	2.3970	3.5662		4.4399	3.9449	2.6105	2.0511	2.0722
H5	3.4956	2.1149	1.0828	4.4399		1.8425	2.4662	4.0382	3.7313
H6	2.7611	2.1151	1.0854	3.9449	1.8425		3.0823	3.3456	2.4685
H7	2.1931	1.0847	2.1090	2.6105	2.4662	3.0823		2.6408	3.0754
H8	1.0951	2.1444	3.1064	2.0511	4.0382	3.3456	2.6408		1.7774
H9	1.0937	2.1480	2.6533	2.0722	3.7313	2.4685	3.0754	1.7774

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	123.891	C1	C2	H7	114.879
C2	C1	F4	109.632	C2	C1	H8	110.225
C2	C1	H9	110.593	C2	C3	H5	121.912
C2	C3	H6	121.708	C3	C2	H7	121.173
F4	C1	H8	107.992	F4	C1	H9	109.760
H5	C3	H6	116.380

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/3-21G Charges (e)

Number	Element	Mulliken
1	C	-0.080
2	C	-0.221
3	C	-0.368
4	F	-0.315
5	H	0.198
6	H	0.187
7	H	0.211
8	H	0.197
9	H	0.190

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

	x	y	z	Total
	1.573	0.868	0.722	1.936
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.779	-1.111	-1.420
y	-1.111	-22.209	-0.845
z	-1.420	-0.845	-24.742

Traceless
	x	y	z
x	-2.304	-1.111	-1.420
y	-1.111	3.052	-0.845
z	-1.420	-0.845	-0.747

Polar
3z²-r²	-1.495
x²-y²	-3.571
xy	-1.111
xz	-1.420
yz	-0.845

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

	x	y	z
x	5.846	0.233	-0.728
y	0.233	4.046	-0.522
z	-0.728	-0.522	2.671

<r²> (average value of r²) Å²

<r²>	91.357
(<r²>)^1/2	9.558

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

using model chemistry: B2PLYP=FULLultrafine/3-21G

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: B2PLYP=FULLultrafine/3-21G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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