CCCBDB calculation results Page

using model chemistry: B97D3/6-31G*

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS cis	¹A^'
1	2	no	C1 gauche	¹A

State

Conformation

minimum conformation

conformer description

state description

yes

CS cis

¹A^'

C1 gauche

¹A

Conformer 1 (CS cis)

Jump to S1C2

Energy calculated at B97D3/6-31G*

	hartrees
Energy at 0K	-217.003866
Energy at 298.15K
HF Energy	-217.003866
Nuclear repulsion energy	115.698738

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 B97D3/6-31G*

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'	3207	3144	12.28	55.14	0.74	0.85
2	A'	3124	3063	6.97	131.83	0.12	0.21
3	A'	3098	3037	20.01	60.12	0.43	0.60
4	A'	2945	2888	57.25	171.92	0.11	0.20
5	A'	1697	1664	4.24	14.02	0.13	0.23
6	A'	1499	1470	2.56	21.43	0.58	0.73
7	A'	1435	1407	3.78	14.21	0.47	0.63
8	A'	1407	1379	21.10	16.38	0.65	0.79
9	A'	1301	1275	0.29	17.78	0.40	0.57
10	A'	1113	1091	41.74	1.86	0.72	0.84
11	A'	998	978	39.66	5.31	0.74	0.85
12	A'	894	877	1.55	3.51	0.15	0.26
13	A'	597	585	4.42	1.68	0.72	0.84
14	A'	265	259	2.02	1.01	0.53	0.69
15	A"	2975	2917	55.26	110.94	0.75	0.86
16	A"	1240	1216	0.01	12.34	0.75	0.86
17	A"	1030	1010	6.61	0.37	0.75	0.86
18	A"	1002	982	14.50	0.03	0.75	0.86
19	A"	905	887	36.28	0.32	0.75	0.86
20	A"	542	531	8.09	12.07	0.75	0.86
21	A"	168	165	2.57	5.91	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 15720.6 cm^-1
Scaled (by 0.9804) Zero Point Vibrational Energy (zpe) 15412.5 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 B97D3/6-31G*

A	B	C
0.57203	0.19707	0.15077

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

Geometric Data calculated at B97D3/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.945	-0.209	0.000
C2	0.000	0.959	0.000
C3	1.334	0.857	0.000
F4	-0.271	-1.428	0.000
H5	1.971	1.742	0.000
H6	1.824	-0.116	0.000
H7	-0.489	1.938	0.000
H8	-1.600	-0.176	0.890
H9	-1.600	-0.176	-0.890

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5020	2.5161	1.3931	3.5084	2.7711	2.1950	1.1057	1.1057
C2	1.5020		1.3379	2.4019	2.1210	2.1172	1.0949	2.1540	2.1540
C3	2.5161	1.3379		2.7926	1.0901	1.0895	2.1193	3.2354	3.2354
F4	1.3931	2.4019	2.7926		3.8827	2.4726	3.3733	2.0311	2.0311
H5	3.5084	2.1210	1.0901	3.8827		1.8632	2.4678	4.1500	4.1500
H6	2.7711	2.1172	1.0895	2.4726	1.8632		3.0935	3.5386	3.5386
H7	2.1950	1.0949	2.1193	3.3733	2.4678	3.0935		2.5491	2.5491
H8	1.1057	2.1540	3.2354	2.0311	4.1500	3.5386	2.5491		1.7808
H9	1.1057	2.1540	3.2354	2.0311	4.1500	3.5386	2.5491	1.7808

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	124.647	C1	C2	H7	114.489
C2	C1	F4	112.074	C2	C1	H8	110.464
C2	C1	H9	110.464	C2	C3	H5	121.418
C2	C3	H6	121.098	C3	C2	H7	120.864
F4	C1	H8	108.199	F4	C1	H9	108.199
H5	C3	H6	117.484

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.009
2	C	-0.119
3	C	-0.332
4	F	-0.296
5	H	0.147
6	H	0.162
7	H	0.138
8	H	0.146
9	H	0.146

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

	x	y	z	Total
	-0.810	1.325	0.000	1.553
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.891	-0.366	0.000
y	-0.366	-24.543	0.000
z	0.000	0.000	-24.631

Traceless
	x	y	z
x	3.696	-0.366	0.000
y	-0.366	-1.782	0.000
z	0.000	0.000	-1.914

Polar
3z²-r²	-3.828
x²-y²	3.652
xy	-0.366
xz	0.000
yz	0.000

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	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: B97D3/6-31G*

States and conformations

Conformer 1 (CS cis)

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