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 M06-2X/3-21G*

	hartrees
Energy at 0K	-215.851076
Energy at 298.15K
HF Energy	-215.851076
Nuclear repulsion energy	116.640129

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 M06-2X/3-21G*

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'	3298	3124	1.88	37.98	0.72	0.84
2	A'	3224	3054	4.42	115.24	0.17	0.29
3	A'	3207	3038	1.45	34.84	0.34	0.50
4	A'	3075	2912	25.39	125.65	0.12	0.21
5	A'	1755	1662	1.79	10.83	0.11	0.20
6	A'	1574	1491	1.90	21.26	0.67	0.80
7	A'	1486	1408	8.33	10.14	0.55	0.71
8	A'	1446	1369	6.39	12.02	0.60	0.75
9	A'	1354	1283	0.11	15.18	0.43	0.60
10	A'	1159	1098	24.90	2.51	0.72	0.84
11	A'	1049	994	26.14	4.99	0.74	0.85
12	A'	922	874	2.86	4.85	0.17	0.30
13	A'	616	583	2.16	1.57	0.74	0.85
14	A'	307	291	5.24	0.73	0.51	0.68
15	A"	3106	2942	28.35	83.23	0.75	0.86
16	A"	1282	1215	0.04	13.89	0.75	0.86
17	A"	1088	1031	1.40	1.19	0.75	0.86
18	A"	1055	999	21.89	0.07	0.75	0.86
19	A"	1025	971	59.14	0.46	0.75	0.86
20	A"	594	563	16.13	13.38	0.75	0.86
21	A"	200	189	3.84	6.23	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 16410.9 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 15544.4 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 M06-2X/3-21G*

A	B	C
0.54716	0.21129	0.15694

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.978	0.000
C2	-0.966	0.176	0.000
C3	-0.528	1.428	0.000
F4	1.327	-0.486	0.000
H5	-1.200	2.276	0.000
H6	0.538	1.622	0.000
H7	-2.021	-0.078	0.000
H8	-0.149	-1.602	0.888
H9	-0.149	-1.602	-0.888

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5051	2.4630	1.4154	3.4687	2.6550	2.2121	1.0957	1.0957
C2	1.5051		1.3256	2.3864	2.1130	2.0856	1.0855	2.1493	2.1493
C3	2.4630	1.3256		2.6649	1.0826	1.0832	2.1207	3.1802	3.1802
F4	1.4154	2.3864	2.6649		3.7436	2.2505	3.3726	2.0529	2.0529
H5	3.4687	2.1130	1.0826	3.7436		1.8568	2.4939	4.1156	4.1156
H6	2.6550	2.0856	1.0832	2.2505	1.8568		3.0721	3.4142	3.4142
H7	2.2121	1.0855	2.1207	3.3726	2.4939	3.0721		2.5719	2.5719
H8	1.0957	2.1493	3.1802	2.0529	4.1156	3.4142	2.5719		1.7759
H9	1.0957	2.1493	3.1802	2.0529	4.1156	3.4142	2.5719	1.7759

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	120.804	C1	C2	H7	116.333
C2	C1	F4	109.555	C2	C1	H8	110.471
C2	C1	H9	110.471	C2	C3	H5	122.346
C2	C3	H6	119.612	C3	C2	H7	122.863
F4	C1	H8	109.018	F4	C1	H9	109.018
H5	C3	H6	118.042

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.083
2	C	-0.285
3	C	-0.373
4	F	-0.315
5	H	0.201
6	H	0.221
7	H	0.212
8	H	0.210
9	H	0.210

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

	x	y	z	Total
	-1.675	-0.671	0.000	1.805
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.819	1.110	0.000
y	1.110	-20.858	0.000
z	0.000	0.000	-25.135

Traceless
	x	y	z
x	-1.822	1.110	0.000
y	1.110	4.119	0.000
z	0.000	0.000	-2.297

Polar
3z²-r²	-4.594
x²-y²	-3.961
xy	1.110
xz	0.000
yz	0.000

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

	x	y	z
x	4.114	0.275	0.000
y	0.275	5.947	0.000
z	0.000	0.000	2.342

<r²> (average value of r²) Å²

<r²>	78.526
(<r²>)^1/2	8.862

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at M06-2X/3-21G*

	hartrees
Energy at 0K	-215.846595
Energy at 298.15K
HF Energy	-215.846595
Nuclear repulsion energy	113.325373

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 M06-2X/3-21G*

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	3269	3097	7.36	49.17	0.51	0.68
2	A	3221	3051	1.52	77.40	0.34	0.50
3	A	3186	3018	3.25	64.29	0.11	0.19
4	A	3122	2957	23.63	53.66	0.66	0.80
5	A	3074	2912	23.63	102.98	0.14	0.25
6	A	1753	1660	0.73	11.02	0.12	0.22
7	A	1574	1491	1.35	13.12	0.72	0.84
8	A	1513	1434	14.32	10.36	0.51	0.68
9	A	1438	1362	13.73	6.27	0.75	0.86
10	A	1351	1280	0.13	11.74	0.46	0.63
11	A	1289	1221	2.25	18.31	0.73	0.84
12	A	1192	1129	0.78	2.33	0.69	0.82
13	A	1114	1055	56.34	5.48	0.59	0.74
14	A	1076	1019	10.86	2.08	0.72	0.83
15	A	1030	976	24.19	0.85	0.71	0.83
16	A	1012	959	51.01	0.29	0.30	0.46
17	A	941	892	8.27	3.65	0.15	0.26
18	A	640	606	11.93	9.71	0.73	0.84
19	A	459	435	2.56	5.21	0.49	0.66
20	A	302	286	6.11	3.28	0.75	0.86
21	A	104	98	1.92	7.59	0.74	0.85

Unscaled Zero Point Vibrational Energy (zpe) 16329.5 cm^-1
Scaled (by 0.9472) Zero Point Vibrational Energy (zpe) 15467.3 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 M06-2X/3-21G*

A	B	C
1.02139	0.13851	0.13067

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

Geometric Data calculated at M06-2X/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.587	0.486	0.222
C2	0.641	-0.381	0.185
C3	1.843	0.060	-0.162
F4	-1.705	-0.251	-0.246
H5	2.718	-0.579	-0.132
H6	2.000	1.082	-0.494
H7	0.485	-1.405	0.512
H8	-0.793	0.800	1.251
H9	-0.446	1.378	-0.396

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5037	2.4966	1.4188	3.4901	2.7494	2.1933	1.0955	1.0939
C2	1.5037		1.3270	2.3881	2.1106	2.1100	1.0857	2.1417	2.1482
C3	2.4966	1.3270		3.5622	1.0836	1.0865	2.1081	3.0812	2.6518
F4	1.4188	2.3881	3.5622		4.4360	3.9452	2.5885	2.0440	2.0645
H5	3.4901	2.1106	1.0836	4.4360		1.8456	2.4664	4.0177	3.7295
H6	2.7494	2.1100	1.0865	3.9452	1.8456		3.0813	3.3055	2.4657
H7	2.1933	1.0857	2.1081	2.5885	2.4664	3.0813		2.6536	3.0721
H8	1.0955	2.1417	3.0812	2.0440	4.0177	3.3055	2.6536		1.7797
H9	1.0939	2.1482	2.6518	2.0645	3.7295	2.4657	3.0721	1.7797

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	123.650	C1	C2	H7	114.820
C2	C1	F4	109.571	C2	C1	H8	109.979
C2	C1	H9	110.589	C2	C3	H5	121.894
C2	C3	H6	121.589	C3	C2	H7	121.474
F4	C1	H8	108.086	F4	C1	H9	109.825
H5	C3	H6	116.516

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/3-21G* Charges (e)

Number	Element	Mulliken
1	C	-0.091
2	C	-0.250
3	C	-0.387
4	F	-0.322
5	H	0.211
6	H	0.198
7	H	0.228
8	H	0.211
9	H	0.202

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

	x	y	z	Total
	1.615	0.912	0.717	1.988
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.724	-1.151	-1.424
y	-1.151	-21.993	-0.861
z	-1.424	-0.861	-24.784

Traceless
	x	y	z
x	-2.335	-1.151	-1.424
y	-1.151	3.261	-0.861
z	-1.424	-0.861	-0.925

Polar
3z²-r²	-1.851
x²-y²	-3.731
xy	-1.151
xz	-1.424
yz	-0.861

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

	x	y	z
x	5.786	0.237	-0.704
y	0.237	4.032	-0.495
z	-0.704	-0.495	2.622

<r²> (average value of r²) Å²

<r²>	90.955
(<r²>)^1/2	9.537

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

using model chemistry: M06-2X/3-21G*

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: M06-2X/3-21G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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