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 B97D3/Def2TZVPP

	hartrees
Energy at 0K	-217.106216
Energy at 298.15K
HF Energy	-217.106216
Nuclear repulsion energy	115.804025

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 B97D3/Def2TZVPP

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'	3189	3145	7.58	55.37	0.72	0.84
2	A'	3104	3061	4.92	154.01	0.11	0.20
3	A'	3083	3041	15.17	62.32	0.40	0.57
4	A'	2949	2908	42.18	200.18	0.10	0.18
5	A'	1674	1651	6.63	26.66	0.08	0.15
6	A'	1458	1438	4.59	15.25	0.50	0.67
7	A'	1422	1402	3.42	12.01	0.40	0.57
8	A'	1379	1360	11.58	7.62	0.69	0.82
9	A'	1293	1275	0.12	18.61	0.26	0.42
10	A'	1098	1083	41.86	1.47	0.73	0.84
11	A'	983	969	52.49	5.17	0.64	0.78
12	A'	884	872	2.99	3.98	0.07	0.13
13	A'	598	590	6.64	1.92	0.72	0.84
14	A'	259	255	1.96	1.41	0.51	0.68
15	A"	2979	2939	29.29	99.60	0.75	0.86
16	A"	1235	1218	0.03	6.41	0.75	0.86
17	A"	1016	1002	10.52	0.86	0.75	0.86
18	A"	996	983	9.69	0.09	0.75	0.86
19	A"	923	910	42.19	1.42	0.75	0.86
20	A"	543	536	10.48	3.37	0.75	0.86
21	A"	170	167	2.71	1.96	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15616.0 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15402.0 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 B97D3/Def2TZVPP

A	B	C
0.58001	0.19530	0.15025

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.211	0.000
C2	0.000	0.952	0.000
C3	1.329	0.876	0.000
F4	-0.272	-1.437	0.000
H5	1.941	1.772	0.000
H6	1.841	-0.082	0.000
H7	-0.499	1.922	0.000
H8	-1.588	-0.187	0.889
H9	-1.588	-0.187	-0.889

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4954	2.5160	1.3959	3.4979	2.7835	2.1786	1.1003	1.1003
C2	1.4954		1.3314	2.4043	2.1075	2.1111	1.0910	2.1467	2.1467
C3	2.5160	1.3314		2.8128	1.0857	1.0855	2.1063	3.2292	3.2292
F4	1.3959	2.4043	2.8128		3.8984	2.5098	3.3668	2.0210	2.0210
H5	3.4979	2.1075	1.0857	3.8984		1.8570	2.4445	4.1331	4.1331
H6	2.7835	2.1111	1.0855	2.5098	1.8570		3.0804	3.5433	3.5433
H7	2.1786	1.0910	2.1063	3.3668	2.4445	3.0804		2.5348	2.5348
H8	1.1003	2.1467	3.2292	2.0210	4.1331	3.5433	2.5348		1.7782
H9	1.1003	2.1467	3.2292	2.0210	4.1331	3.5433	2.5348	1.7782

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	125.657	C1	C2	H7	113.860
C2	C1	F4	112.472	C2	C1	H8	110.664
C2	C1	H9	110.664	C2	C3	H5	121.029
C2	C3	H6	121.390	C3	C2	H7	120.483
F4	C1	H8	107.523	F4	C1	H9	107.523
H5	C3	H6	117.581

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.179
2	C	-0.126
3	C	-0.182
4	F	-0.230
5	H	0.086
6	H	0.091
7	H	0.069
8	H	0.056
9	H	0.056

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

	x	y	z	Total
	-0.881	1.431	0.000	1.681
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.441	-0.322	0.000
y	-0.322	-25.460	0.000
z	0.000	0.000	-25.221

Traceless
	x	y	z
x	3.900	-0.322	0.000
y	-0.322	-2.129	0.000
z	0.000	0.000	-1.770

Polar
3z²-r²	-3.541
x²-y²	4.019
xy	-0.322
xz	0.000
yz	0.000

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

	x	y	z
x	7.519	0.405	0.000
y	0.405	5.522	0.000
z	0.000	0.000	4.285

<r²> (average value of r²) Å²

<r²>	81.411
(<r²>)^1/2	9.023

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at B97D3/Def2TZVPP

	hartrees
Energy at 0K	-217.106307
Energy at 298.15K
HF Energy	-217.106307
Nuclear repulsion energy	113.680378

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 B97D3/Def2TZVPP

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	3170	3126	15.25	66.55	0.59	0.74
2	A	3099	3057	8.57	126.05	0.23	0.38
3	A	3082	3040	12.61	80.76	0.12	0.21
4	A	3021	2979	26.08	74.39	0.67	0.80
5	A	2967	2926	38.82	146.60	0.10	0.17
6	A	1669	1646	0.71	28.22	0.10	0.18
7	A	1470	1450	3.04	5.80	0.55	0.71
8	A	1433	1413	12.66	11.24	0.51	0.67
9	A	1359	1341	12.72	3.97	0.40	0.57
10	A	1294	1276	0.06	13.88	0.34	0.51
11	A	1236	1219	4.45	10.36	0.65	0.79
12	A	1156	1140	2.26	1.06	0.71	0.83
13	A	1006	992	10.39	0.49	0.74	0.85
14	A	980	967	129.92	6.52	0.59	0.74
15	A	965	952	7.30	1.31	0.19	0.31
16	A	939	926	48.90	1.04	0.59	0.75
17	A	912	899	5.89	3.57	0.16	0.28
18	A	644	635	6.94	2.26	0.48	0.64
19	A	429	423	2.30	3.90	0.41	0.58
20	A	328	324	7.23	2.19	0.75	0.86
21	A	112	111	0.85	3.83	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15634.9 cm^-1
Scaled (by 0.9863) Zero Point Vibrational Energy (zpe) 15420.7 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 B97D3/Def2TZVPP

A	B	C
0.91550	0.14089	0.13693

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

Geometric Data calculated at B97D3/Def2TZVPP

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.428	0.331
C2	0.650	-0.378	0.253
C3	1.802	0.093	-0.224
F4	-1.650	-0.224	-0.356
H5	2.706	-0.510	-0.234
H6	1.883	1.106	-0.613
H7	0.584	-1.397	0.634
H8	-0.940	0.545	1.370
H9	-0.474	1.419	-0.120

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4934	2.4924	1.4100	3.4868	2.7452	2.1989	1.0988	1.0965
C2	1.4934		1.3329	2.3839	2.1169	2.1147	1.0896	2.1519	2.1526
C3	2.4924	1.3329		3.4688	1.0864	1.0883	2.1069	3.2041	2.6366
F4	1.4100	2.3839	3.4688		4.3665	3.7830	2.7100	2.0185	2.0335
H5	3.4868	2.1169	1.0864	4.3665		1.8528	2.4582	4.1211	3.7213
H6	2.7452	2.1147	1.0883	3.7830	1.8528		3.0832	3.4951	2.4281
H7	2.1989	1.0896	2.1069	2.7100	2.4582	3.0832		2.5768	3.1014
H8	1.0988	2.1519	3.2041	2.0185	4.1211	3.4951	2.5768		1.7894
H9	1.0965	2.1526	2.6366	2.0335	3.7213	2.4281	3.1014	1.7894

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	123.637	C1	C2	H7	115.829
C2	C1	F4	110.355	C2	C1	H8	111.319
C2	C1	H9	111.516	C2	C3	H5	121.758
C2	C3	H6	121.390	C3	C2	H7	120.524
F4	C1	H8	106.482	F4	C1	H9	107.790
H5	C3	H6	116.850

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.168
2	C	-0.110
3	C	-0.154
4	F	-0.235
5	H	0.089
6	H	0.072
7	H	0.074
8	H	0.050
9	H	0.047

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

	x	y	z	Total
	1.479	0.692	0.845	1.838
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.770	-1.103	-1.888
y	-1.103	-22.672	-0.961
z	-1.888	-0.961	-24.817

Traceless
	x	y	z
x	-2.026	-1.103	-1.888
y	-1.103	2.622	-0.961
z	-1.888	-0.961	-0.596

Polar
3z²-r²	-1.191
x²-y²	-3.099
xy	-1.103
xz	-1.888
yz	-0.961

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

	x	y	z
x	7.452	0.203	-0.749
y	0.203	5.294	-0.341
z	-0.749	-0.341	4.675

<r²> (average value of r²) Å²

<r²>	89.684
(<r²>)^1/2	9.470

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

using model chemistry: B97D3/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for CH2CHCH2F (Allyl Fluoride)

using model chemistry: B97D3/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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