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 BLYP/6-31G*

	hartrees
Energy at 0K	-217.052880
Energy at 298.15K
HF Energy	-217.052880
Nuclear repulsion energy	115.292586

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/6-31G*

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'	3176	3150	11.04	54.59	0.73	0.85
2	A'	3097	3072	5.66	123.90	0.11	0.20
3	A'	3068	3043	17.84	65.62	0.40	0.57
4	A'	2919	2895	52.09	166.39	0.11	0.21
5	A'	1678	1664	4.20	12.44	0.13	0.22
6	A'	1489	1477	2.28	22.09	0.59	0.74
7	A'	1425	1413	2.98	13.08	0.46	0.63
8	A'	1392	1381	21.29	19.11	0.63	0.77
9	A'	1291	1281	0.37	18.22	0.41	0.59
10	A'	1095	1086	34.58	1.96	0.70	0.82
11	A'	984	976	40.82	5.49	0.74	0.85
12	A'	883	876	1.58	3.54	0.16	0.27
13	A'	589	584	4.30	1.71	0.73	0.84
14	A'	263	261	2.06	0.96	0.52	0.68
15	A"	2942	2918	51.93	108.42	0.75	0.86
16	A"	1223	1213	0.01	12.68	0.75	0.86
17	A"	1024	1015	5.92	0.27	0.75	0.86
18	A"	996	988	12.90	0.02	0.75	0.86
19	A"	903	896	31.57	0.17	0.75	0.86
20	A"	543	538	7.09	12.58	0.75	0.86
21	A"	170	169	2.33	6.02	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15574.4 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 15448.2 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/6-31G*

A	B	C
0.56447	0.19673	0.15006

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-0.206	0.000
C2	0.000	0.964	0.000
C3	1.337	0.854	0.000
F4	-0.268	-1.431	0.000
H5	1.984	1.735	0.000
H6	1.821	-0.126	0.000
H7	-0.486	1.949	0.000
H8	-1.609	-0.176	0.893
H9	-1.609	-0.176	-0.893

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5082	2.5217	1.4029	3.5189	2.7732	2.2043	1.1092	1.1092
C2	1.5082		1.3413	2.4104	2.1283	2.1219	1.0980	2.1646	2.1646
C3	2.5217	1.3413		2.7922	1.0930	1.0925	2.1265	3.2457	3.2457
F4	1.4029	2.4104	2.7922		3.8850	2.4630	3.3869	2.0423	2.0423
H5	3.5189	2.1283	1.0930	3.8850		1.8674	2.4795	4.1660	4.1660
H6	2.7732	2.1219	1.0925	2.4630	1.8674		3.1023	3.5442	3.5442
H7	2.2043	1.0980	2.1265	3.3869	2.4795	3.1023		2.5635	2.5635
H8	1.1092	2.1646	3.2457	2.0423	4.1660	3.5442	2.5635		1.7856
H9	1.1092	2.1646	3.2457	2.0423	4.1660	3.5442	2.5635	1.7856

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	124.389	C1	C2	H7	114.605
C2	C1	F4	111.734	C2	C1	H8	110.663
C2	C1	H9	110.663	C2	C3	H5	121.591
C2	C3	H6	121.008	C3	C2	H7	121.006
F4	C1	H8	108.210	F4	C1	H9	108.210
H5	C3	H6	117.401

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.020
2	C	-0.076
3	C	-0.290
4	F	-0.283
5	H	0.124
6	H	0.137
7	H	0.109
8	H	0.129
9	H	0.129

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

	x	y	z	Total
	-0.805	1.291	0.000	1.522
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-21.192	-0.345	0.000
y	-0.345	-24.728	0.000
z	0.000	0.000	-24.724

Traceless
	x	y	z
x	3.535	-0.345	0.000
y	-0.345	-1.770	0.000
z	0.000	0.000	-1.764

Polar
3z²-r²	-3.528
x²-y²	3.537
xy	-0.345
xz	0.000
yz	0.000

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

	x	y	z
x	6.744	0.317	0.000
y	0.317	4.781	0.000
z	0.000	0.000	2.933

<r²> (average value of r²) Å²

<r²>	81.290
(<r²>)^1/2	9.016

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-217.051856
Energy at 298.15K
HF Energy	-217.051856
Nuclear repulsion energy	112.908430

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/6-31G*

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	3154	3128	19.82	67.44	0.60	0.75
2	A	3082	3058	6.26	145.16	0.21	0.35
3	A	3074	3049	17.95	35.87	0.17	0.29
4	A	2985	2961	40.44	67.78	0.66	0.79
5	A	2936	2912	50.12	126.35	0.15	0.26
6	A	1674	1660	0.41	13.52	0.14	0.24
7	A	1492	1480	0.28	12.49	0.65	0.79
8	A	1444	1432	13.39	14.41	0.49	0.66
9	A	1376	1365	22.91	6.90	0.72	0.84
10	A	1293	1282	0.31	15.27	0.49	0.66
11	A	1230	1220	3.71	17.37	0.72	0.84
12	A	1156	1147	1.50	2.16	0.74	0.85
13	A	1007	999	11.49	1.26	0.39	0.56
14	A	996	988	110.41	6.22	0.52	0.68
15	A	964	957	4.47	0.57	0.29	0.45
16	A	917	910	34.41	0.51	0.23	0.37
17	A	908	901	2.22	2.81	0.21	0.34
18	A	633	628	5.18	7.24	0.68	0.81
19	A	423	419	1.93	4.65	0.51	0.68
20	A	314	311	6.23	4.87	0.75	0.86
21	A	114	113	0.79	6.52	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15585.5 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 15459.2 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/6-31G*

A	B	C
0.92299	0.13865	0.13392

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

Geometric Data calculated at BLYP/6-31G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.611	0.449	0.305
C2	0.649	-0.373	0.250
C3	1.825	0.081	-0.214
F4	-1.667	-0.240	-0.336
H5	2.727	-0.538	-0.206
H6	1.933	1.095	-0.616
H7	0.562	-1.393	0.642
H8	-0.925	0.626	1.352
H9	-0.474	1.427	-0.190

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5052	2.5176	1.4144	3.5179	2.7813	2.2092	1.1076	1.1053
C2	1.5052		1.3428	2.3934	2.1336	2.1329	1.0970	2.1657	2.1666
C3	2.5176	1.3428		3.5090	1.0937	1.0956	2.1221	3.2115	2.6640
F4	1.4144	2.3934	3.5090		4.4063	3.8496	2.6936	2.0372	2.0555
H5	3.5179	2.1336	1.0937	4.4063		1.8607	2.4783	4.1377	3.7557
H6	2.7813	2.1329	1.0956	3.8496	1.8607		3.1069	3.5014	2.4664
H7	2.2092	1.0970	2.1221	2.6936	2.4783	3.1069		2.6058	3.1176
H8	1.1076	2.1657	3.2115	2.0372	4.1377	3.5014	2.6058		1.7955
H9	1.1053	2.1666	2.6640	2.0555	3.7557	2.4664	3.1176	1.7955

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	124.157	C1	C2	H7	115.304
C2	C1	F4	110.086	C2	C1	H8	111.053
C2	C1	H9	111.267	C2	C3	H5	121.910
C2	C3	H6	121.690	C3	C2	H7	120.528
F4	C1	H8	107.135	F4	C1	H9	108.715
H5	C3	H6	116.398

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.012
2	C	-0.046
3	C	-0.296
4	F	-0.293
5	H	0.132
6	H	0.126
7	H	0.120
8	H	0.124
9	H	0.120

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

	x	y	z	Total
	1.335	0.641	0.751	1.660
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.100	-0.963	-1.485
y	-0.963	-22.344	-0.824
z	-1.485	-0.824	-24.298

Traceless
	x	y	z
x	-1.780	-0.963	-1.485
y	-0.963	2.355	-0.824
z	-1.485	-0.824	-0.575

Polar
3z²-r²	-1.150
x²-y²	-2.756
xy	-0.963
xz	-1.485
yz	-0.824

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

	x	y	z
x	6.562	0.108	-0.906
y	0.108	4.565	-0.585
z	-0.906	-0.585	3.390

<r²> (average value of r²) Å²

<r²>	90.652
(<r²>)^1/2	9.521

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

using model chemistry: BLYP/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: BLYP/6-31G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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