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 PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-216.867630
Energy at 298.15K
HF Energy	-216.867630
Nuclear repulsion energy	115.792701

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 PBEPBEultrafine/6-31G*

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'	3197	3144	7.63	54.16	0.72	0.84
2	A'	3113	3061	4.03	131.55	0.12	0.21
3	A'	3090	3039	13.80	53.83	0.45	0.62
4	A'	2934	2885	47.17	169.95	0.11	0.20
5	A'	1689	1661	4.48	14.95	0.14	0.25
6	A'	1478	1454	3.44	21.09	0.58	0.74
7	A'	1413	1390	5.66	16.00	0.48	0.65
8	A'	1385	1362	16.60	15.58	0.67	0.80
9	A'	1283	1262	0.23	17.24	0.40	0.58
10	A'	1113	1095	45.69	2.05	0.74	0.85
11	A'	991	974	31.44	5.40	0.74	0.85
12	A'	900	885	0.89	3.24	0.16	0.27
13	A'	592	582	3.46	1.59	0.72	0.84
14	A'	262	258	1.97	0.94	0.51	0.68
15	A"	2963	2914	44.27	108.66	0.75	0.86
16	A"	1223	1203	0.02	12.45	0.75	0.86
17	A"	1017	1001	5.24	0.36	0.75	0.86
18	A"	993	977	15.29	0.02	0.75	0.86
19	A"	897	882	37.37	0.21	0.75	0.86
20	A"	540	531	8.83	12.08	0.75	0.86
21	A"	178	175	2.42	5.80	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15625.2 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15367.4 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 PBEPBEultrafine/6-31G*

A	B	C
0.56764	0.19924	0.15174

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.204	0.000
C2	0.000	0.960	0.000
C3	1.335	0.842	0.000
F4	-0.270	-1.419	0.000
H5	1.987	1.720	0.000
H6	1.809	-0.144	0.000
H7	-0.480	1.948	0.000
H8	-1.606	-0.168	0.893
H9	-1.606	-0.168	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5003	2.5097	1.3918	3.5079	2.7571	2.2016	1.1101	1.1101
C2	1.5003		1.3399	2.3947	2.1268	2.1194	1.0986	2.1560	2.1560
C3	2.5097	1.3399		2.7725	1.0936	1.0936	2.1256	3.2345	3.2345
F4	1.3918	2.3947	2.7725		3.8659	2.4395	3.3740	2.0362	2.0362
H5	3.5079	2.1268	1.0936	3.8659		1.8717	2.4774	4.1551	4.1551
H6	2.7571	2.1194	1.0936	2.4395	1.8717		3.1012	3.5298	3.5298
H7	2.2016	1.0986	2.1256	3.3740	2.4774	3.1012		2.5579	2.5579
H8	1.1101	2.1560	3.2345	2.0362	4.1551	3.5298	2.5579		1.7861
H9	1.1101	2.1560	3.2345	2.0362	4.1551	3.5298	2.5579	1.7861

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	124.076	C1	C2	H7	114.930
C2	C1	F4	111.739	C2	C1	H8	110.482
C2	C1	H9	110.482	C2	C3	H5	121.522
C2	C3	H6	120.796	C3	C2	H7	120.994
F4	C1	H8	108.434	F4	C1	H9	108.434
H5	C3	H6	117.682

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.033
2	C	-0.119
3	C	-0.343
4	F	-0.273
5	H	0.152
6	H	0.165
7	H	0.143
8	H	0.154
9	H	0.154

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

	x	y	z	Total
	-0.814	1.252	0.000	1.494
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.017	-0.367	0.000
y	-0.367	-24.450	0.000
z	0.000	0.000	-24.770

Traceless
	x	y	z
x	3.593	-0.367	0.000
y	-0.367	-1.556	0.000
z	0.000	0.000	-2.037

Polar
3z²-r²	-4.073
x²-y²	3.433
xy	-0.367
xz	0.000
yz	0.000

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

	x	y	z
x	6.752	0.321	0.000
y	0.321	4.763	0.000
z	0.000	0.000	2.952

<r²> (average value of r²) Å²

<r²>	80.540
(<r²>)^1/2	8.974

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at PBEPBEultrafine/6-31G*

	hartrees
Energy at 0K	-216.866247
Energy at 298.15K
HF Energy	-216.866247
Nuclear repulsion energy	113.325367

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 PBEPBEultrafine/6-31G*

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	3175	3123	14.66	66.21	0.60	0.75
2	A	3101	3050	6.32	132.83	0.22	0.37
3	A	3089	3038	12.97	45.98	0.13	0.23
4	A	2998	2949	37.58	69.25	0.68	0.81
5	A	2946	2898	45.08	128.93	0.13	0.24
6	A	1687	1659	0.48	15.29	0.15	0.25
7	A	1482	1457	0.64	12.23	0.65	0.78
8	A	1434	1410	16.94	13.47	0.52	0.68
9	A	1366	1344	19.35	7.08	0.71	0.83
10	A	1284	1263	0.17	14.10	0.50	0.66
11	A	1230	1209	3.49	16.17	0.73	0.84
12	A	1156	1137	1.38	1.95	0.73	0.84
13	A	1037	1020	93.67	5.98	0.49	0.65
14	A	1000	984	31.49	0.97	0.69	0.82
15	A	968	952	2.85	0.97	0.19	0.32
16	A	914	899	36.78	0.88	0.23	0.37
17	A	907	892	4.28	1.95	0.24	0.39
18	A	632	622	6.32	6.93	0.69	0.82
19	A	425	418	2.26	4.78	0.53	0.69
20	A	310	305	5.73	4.50	0.75	0.86
21	A	115	113	0.74	6.40	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15627.7 cm^-1
Scaled (by 0.9835) Zero Point Vibrational Energy (zpe) 15369.8 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 PBEPBEultrafine/6-31G*

A	B	C
0.94059	0.13961	0.13454

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

Geometric Data calculated at PBEPBEultrafine/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	0.443	0.298
C2	0.644	-0.377	0.238
C3	1.822	0.083	-0.207
F4	-1.664	-0.234	-0.328
H5	2.725	-0.536	-0.200
H6	1.931	1.104	-0.591
H7	0.552	-1.405	0.614
H8	-0.909	0.626	1.350
H9	-0.466	1.423	-0.197

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4984	2.5086	1.4018	3.5098	2.7706	2.2050	1.1090	1.1068
C2	1.4984		1.3410	2.3804	2.1327	2.1306	1.0980	2.1572	2.1590
C3	2.5086	1.3410		3.5025	1.0945	1.0966	2.1215	3.1902	2.6515
F4	1.4018	2.3804	3.5025		4.4011	3.8449	2.6771	2.0312	2.0492
H5	3.5098	2.1327	1.0945	4.4011		1.8637	2.4778	4.1178	3.7440
H6	2.7706	2.1306	1.0966	3.8449	1.8637		3.1063	3.4728	2.4497
H7	2.2050	1.0980	2.1215	2.6771	2.4778	3.1063		2.6079	3.1128
H8	1.1090	2.1572	3.1902	2.0312	4.1178	3.4728	2.6079		1.7954
H9	1.1068	2.1590	2.6515	2.0492	3.7440	2.4497	3.1128	1.7954

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	124.036	C1	C2	H7	115.399
C2	C1	F4	110.280	C2	C1	H8	110.765
C2	C1	H9	111.040	C2	C3	H5	121.919
C2	C3	H6	121.537	C3	C2	H7	120.548
F4	C1	H8	107.425	F4	C1	H9	108.982
H5	C3	H6	116.543

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/6-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.043
2	C	-0.088
3	C	-0.349
4	F	-0.283
5	H	0.160
6	H	0.153
7	H	0.154
8	H	0.150
9	H	0.145

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

	x	y	z	Total
	1.293	0.622	0.733	1.611
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.869	-0.925	-1.475
y	-0.925	-22.148	-0.857
z	-1.475	-0.857	-24.333

Traceless
	x	y	z
x	-1.628	-0.925	-1.475
y	-0.925	2.454	-0.857
z	-1.475	-0.857	-0.825

Polar
3z²-r²	-1.650
x²-y²	-2.721
xy	-0.925
xz	-1.475
yz	-0.857

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

	x	y	z
x	6.549	0.115	-0.884
y	0.115	4.587	-0.560
z	-0.884	-0.560	3.369

<r²> (average value of r²) Å²

<r²>	90.093
(<r²>)^1/2	9.492

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

using model chemistry: PBEPBEultrafine/6-31G*

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: PBEPBEultrafine/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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