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/cc-pVTZ

	hartrees
Energy at 0K	-217.071515
Energy at 298.15K
HF Energy	-216.812229
Nuclear repulsion energy	116.760217

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/cc-pVTZ

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'	3268	3122	4.60	51.58	0.71	0.83
2	A'	3187	3044	4.29	164.88	0.12	0.22
3	A'	3170	3029	9.77	35.97	0.63	0.77
4	A'	3048	2912	35.00	174.05	0.10	0.18
5	A'	1719	1643	4.71	18.17	0.10	0.18
6	A'	1517	1450	3.02	13.41	0.53	0.70
7	A'	1463	1398	6.17	8.48	0.52	0.68
8	A'	1432	1369	10.96	4.21	0.75	0.86
9	A'	1326	1267	0.15	17.00	0.28	0.44
10	A'	1142	1091	49.14	1.70	0.75	0.85
11	A'	1019	974	38.97	4.59	0.69	0.82
12	A'	919	878	1.84	4.44	0.09	0.16
13	A'	614	587	6.54	1.61	0.73	0.85
14	A'	269	257	2.24	1.17	0.52	0.68
15	A"	3082	2945	25.50	86.27	0.75	0.86
16	A"	1281	1224	0.02	5.40	0.75	0.86
17	A"	1061	1014	12.11	0.90	0.75	0.86
18	A"	1032	986	9.79	0.08	0.75	0.86
19	A"	970	927	42.41	1.35	0.75	0.86
20	A"	570	544	10.13	4.65	0.75	0.86
21	A"	181	173	2.70	2.75	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16135.3 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 15415.6 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 B2PLYP=FULLultrafine/cc-pVTZ

A	B	C
0.58108	0.20106	0.15365

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.941	-0.205	0.000
C2	0.000	0.950	0.000
C3	1.322	0.847	0.000
F4	-0.266	-1.414	0.000
H5	1.948	1.725	0.000
H6	1.804	-0.117	0.000
H7	-0.477	1.922	0.000
H8	-1.581	-0.180	0.883
H9	-1.581	-0.180	-0.883

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4900	2.4954	1.3848	3.4739	2.7462	2.1770	1.0911	1.0911
C2	1.4900		1.3258	2.3795	2.0960	2.0960	1.0823	2.1352	2.1352
C3	2.4954	1.3258		2.7632	1.0781	1.0780	2.0953	3.2037	3.2037
F4	1.3848	2.3795	2.7632		3.8413	2.4429	3.3429	2.0079	2.0079
H5	3.4739	2.0960	1.0781	3.8413		1.8477	2.4323	4.1066	4.1066
H6	2.7462	2.0960	1.0780	2.4429	1.8477		3.0593	3.4991	3.4991
H7	2.1770	1.0823	2.0953	3.3429	2.4323	3.0593		2.5338	2.5338
H8	1.0911	2.1352	3.2037	2.0079	4.1066	3.4991	2.5338		1.7661
H9	1.0911	2.1352	3.2037	2.0079	4.1066	3.4991	2.5338	1.7661

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	124.696	C1	C2	H7	114.702
C2	C1	F4	111.678	C2	C1	H8	110.684
C2	C1	H9	110.684	C2	C3	H5	121.019
C2	C3	H6	121.030	C3	C2	H7	120.602
F4	C1	H8	107.798	F4	C1	H9	107.798
H5	C3	H6	117.952

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.140
2	C	-0.153
3	C	-0.306
4	F	-0.239
5	H	0.131
6	H	0.145
7	H	0.138
8	H	0.072
9	H	0.072

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

	x	y	z	Total
	-0.892	1.455	0.000	1.706
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.401	-0.339	0.004
y	-0.339	-25.467	-0.007
z	0.004	-0.007	-25.260

Traceless
	x	y	z
x	3.963	-0.339	0.004
y	-0.339	-2.136	-0.007
z	0.004	-0.007	-1.826

Polar
3z²-r²	-3.653
x²-y²	4.066
xy	-0.339
xz	0.004
yz	-0.007

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

	x	y	z
x	7.045	0.289	-0.001
y	0.289	5.122	0.000
z	-0.001	0.000	3.796

<r²> (average value of r²) Å²

<r²>	80.011
(<r²>)^1/2	8.945

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B2PLYP=FULLultrafine/cc-pVTZ

	hartrees
Energy at 0K	-217.070913
Energy at 298.15K
HF Energy	-216.811615
Nuclear repulsion energy	114.457762

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/cc-pVTZ

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	3249	3104	10.67	61.24	0.57	0.73
2	A	3184	3042	5.07	122.10	0.24	0.39
3	A	3164	3022	8.97	71.07	0.12	0.22
4	A	3112	2973	22.14	65.83	0.72	0.84
5	A	3062	2926	33.55	130.05	0.08	0.15
6	A	1715	1639	0.54	18.78	0.12	0.21
7	A	1524	1456	2.57	4.98	0.66	0.80
8	A	1477	1411	17.10	9.02	0.62	0.76
9	A	1408	1345	12.26	3.19	0.36	0.53
10	A	1327	1267	0.07	13.25	0.36	0.53
11	A	1282	1225	4.26	9.29	0.68	0.81
12	A	1194	1140	2.85	1.19	0.69	0.81
13	A	1050	1003	93.67	3.98	0.59	0.74
14	A	1040	994	47.06	2.33	0.70	0.83
15	A	999	955	3.19	1.37	0.13	0.23
16	A	980	936	46.86	1.14	0.59	0.75
17	A	939	897	3.36	2.79	0.15	0.26
18	A	666	636	6.93	2.95	0.52	0.68
19	A	438	419	2.21	3.67	0.44	0.61
20	A	335	320	7.10	2.48	0.75	0.86
21	A	116	110	1.05	4.53	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16129.7 cm^-1
Scaled (by 0.9554) Zero Point Vibrational Energy (zpe) 15410.3 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/cc-pVTZ

A	B	C
0.93006	0.14283	0.13860

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

Geometric Data calculated at B2PLYP=FULLultrafine/cc-pVTZ

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.429	0.323
C2	0.644	-0.377	0.251
C3	1.793	0.092	-0.219
F4	-1.637	-0.225	-0.349
H5	2.688	-0.510	-0.230
H6	1.872	1.099	-0.604
H7	0.577	-1.389	0.627
H8	-0.932	0.559	1.354
H9	-0.469	1.407	-0.135

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4880	2.4812	1.3952	3.4684	2.7281	2.1894	1.0898	1.0883
C2	1.4880		1.3271	2.3641	2.1041	2.1017	1.0815	2.1395	2.1379
C3	2.4812	1.3271		3.4475	1.0787	1.0807	2.0947	3.1814	2.6179
F4	1.3952	2.3641	3.4475		4.3366	3.7596	2.6850	2.0036	2.0185
H5	3.4684	2.1041	1.0787	4.3366		1.8421	2.4421	4.0938	3.6948
H6	2.7281	2.1017	1.0807	3.7596	1.8421		3.0629	3.4630	2.4076
H7	2.1894	1.0815	2.0947	2.6850	2.4421	3.0629		2.5693	3.0808
H8	1.0898	2.1395	3.1814	2.0036	4.0938	3.4630	2.5693		1.7755
H9	1.0883	2.1379	2.6179	2.0185	3.6948	2.4076	3.0808	1.7755

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	123.520	C1	C2	H7	115.970
C2	C1	F4	110.116	C2	C1	H8	111.251
C2	C1	H9	111.213	C2	C3	H5	121.650
C2	C3	H6	121.256	C3	C2	H7	120.502
F4	C1	H8	106.818	F4	C1	H9	108.092
H5	C3	H6	117.093

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP=FULLultrafine/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.135
2	C	-0.119
3	C	-0.298
4	F	-0.250
5	H	0.135
6	H	0.128
7	H	0.141
8	H	0.064
9	H	0.063

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

	x	y	z	Total
	1.477	0.719	0.848	1.849
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.818	-1.089	-1.870
y	-1.089	-22.673	-0.957
z	-1.870	-0.957	-24.845

Traceless
	x	y	z
x	-2.059	-1.089	-1.870
y	-1.089	2.658	-0.957
z	-1.870	-0.957	-0.599

Polar
3z²-r²	-1.199
x²-y²	-3.145
xy	-1.089
xz	-1.870
yz	-0.957

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

	x	y	z
x	6.889	0.211	-0.754
y	0.211	4.956	-0.401
z	-0.754	-0.401	4.190

<r²> (average value of r²) Å²

<r²>	88.729
(<r²>)^1/2	9.420

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

using model chemistry: B2PLYP=FULLultrafine/cc-pVTZ

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/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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