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 HF/3-21G*

	hartrees
Energy at 0K	-214.739368
Energy at 298.15K
HF Energy	-214.739368
Nuclear repulsion energy	117.121513

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 HF/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'	3424	3091	5.15	45.80	0.74	0.85
2	A'	3350	3024	7.80	131.75	0.14	0.24
3	A'	3331	3007	6.13	31.49	0.68	0.81
4	A'	3224	2910	36.86	135.58	0.13	0.23
5	A'	1870	1688	1.28	17.54	0.15	0.26
6	A'	1687	1523	0.67	22.71	0.67	0.81
7	A'	1603	1447	6.55	13.15	0.53	0.69
8	A'	1553	1402	11.75	9.99	0.56	0.72
9	A'	1458	1316	0.31	20.77	0.38	0.55
10	A'	1229	1109	21.17	2.91	0.73	0.84
11	A'	1118	1009	44.33	5.57	0.75	0.86
12	A'	953	860	3.58	8.29	0.16	0.28
13	A'	659	595	5.61	1.93	0.74	0.85
14	A'	313	283	5.53	1.05	0.57	0.73
15	A"	3256	2939	41.97	94.22	0.75	0.86
16	A"	1380	1245	0.02	13.62	0.75	0.86
17	A"	1188	1072	0.62	4.28	0.75	0.86
18	A"	1141	1030	54.52	0.05	0.75	0.86
19	A"	1136	1025	43.11	0.86	0.75	0.86
20	A"	644	581	14.55	15.15	0.75	0.86
21	A"	194	175	5.37	7.24	0.75	0.86

Unscaled Zero Point Vibrational Energy (zpe) 17354.8 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15664.4 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 HF/3-21G*

A	B	C
0.56453	0.20829	0.15654

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

Geometric Data calculated at HF/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.954	-0.189	0.000
C2	0.000	0.968	0.000
C3	1.303	0.808	0.000
F4	-0.242	-1.401	0.000
H5	1.976	1.643	0.000
H6	1.734	-0.172	0.000
H7	-0.455	1.941	0.000
H8	-1.586	-0.165	0.878
H9	-1.586	-0.165	-0.878

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4996	2.4672	1.4052	3.4551	2.6877	2.1880	1.0818	1.0818
C2	1.4996		1.3125	2.3810	2.0877	2.0752	1.0745	2.1375	2.1375
C3	2.4672	1.3125		2.6953	1.0720	1.0711	2.0916	3.1719	3.1719
F4	1.4052	2.3810	2.6953		3.7656	2.3263	3.3487	2.0256	2.0256
H5	3.4551	2.0877	1.0720	3.7656		1.8311	2.4493	4.0893	4.0893
H6	2.6877	2.0752	1.0711	2.3263	1.8311		3.0430	3.4336	3.4336
H7	2.1880	1.0745	2.0916	3.3487	2.4493	3.0430		2.5466	2.5466
H8	1.0818	2.1375	3.1719	2.0256	4.0893	3.4336	2.5466		1.7557
H9	1.0818	2.1375	3.1719	2.0256	4.0893	3.4336	2.5466	1.7557

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	122.504	C1	C2	H7	115.429
C2	C1	F4	110.058	C2	C1	H8	110.750
C2	C1	H9	110.750	C2	C3	H5	121.893
C2	C3	H6	120.726	C3	C2	H7	122.066
F4	C1	H8	108.369	F4	C1	H9	108.369
H5	C3	H6	117.381

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.003
2	C	-0.328
3	C	-0.392
4	F	-0.405
5	H	0.217
6	H	0.244
7	H	0.232
8	H	0.215
9	H	0.215

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

	x	y	z	Total
	-1.001	1.832	0.000	2.088
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-20.451	-0.301	0.000
y	-0.301	-25.823	0.000
z	0.000	0.000	-25.310

Traceless
	x	y	z
x	5.116	-0.301	0.000
y	-0.301	-2.943	0.000
z	0.000	0.000	-2.174

Polar
3z²-r²	-4.347
x²-y²	5.373
xy	-0.301
xz	0.000
yz	0.000

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

	x	y	z
x	6.131	0.051	0.000
y	0.051	3.923	0.000
z	0.000	0.000	2.266

<r²> (average value of r²) Å²

<r²>	78.722
(<r²>)^1/2	8.873

Conformer 2 (C1 gauche)

Jump to S1C1

Energy calculated at HF/3-21G*

	hartrees
Energy at 0K	-214.736007
Energy at 298.15K
HF Energy	-214.736007
Nuclear repulsion energy	114.158925

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 HF/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	3395	3065	14.22	56.54	0.47	0.64
2	A	3352	3025	2.43	85.60	0.38	0.55
3	A	3314	2991	9.05	69.08	0.12	0.21
4	A	3280	2961	30.09	58.45	0.71	0.83
5	A	3233	2918	33.55	109.57	0.15	0.26
6	A	1867	1685	0.86	18.67	0.16	0.28
7	A	1687	1523	0.56	12.26	0.72	0.84
8	A	1621	1463	15.63	13.49	0.51	0.67
9	A	1539	1389	22.89	5.03	0.75	0.86
10	A	1452	1311	0.02	16.68	0.40	0.57
11	A	1382	1247	2.29	19.11	0.73	0.84
12	A	1274	1150	1.98	2.57	0.68	0.81
13	A	1179	1064	7.42	6.63	0.72	0.83
14	A	1151	1039	66.88	6.02	0.62	0.76
15	A	1127	1017	93.82	0.62	0.67	0.80
16	A	1097	991	9.03	0.87	0.59	0.74
17	A	992	896	11.20	5.79	0.14	0.25
18	A	686	619	11.83	11.68	0.71	0.83
19	A	491	443	3.17	5.94	0.46	0.63
20	A	332	300	8.05	3.36	0.75	0.86
21	A	100	91	2.74	9.21	0.75	0.85

Unscaled Zero Point Vibrational Energy (zpe) 17275.4 cm^-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 15592.8 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 HF/3-21G*

A	B	C
1.04227	0.14028	0.13210

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

Geometric Data calculated at HF/3-21G*

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.585	0.491	0.213
C2	0.639	-0.373	0.182
C3	1.833	0.057	-0.156
F4	-1.693	-0.257	-0.237
H5	2.694	-0.582	-0.124
H6	2.004	1.066	-0.484
H7	0.482	-1.386	0.501
H8	-0.798	0.810	1.224
H9	-0.471	1.361	-0.416

Atom - Atom Distances (Å)

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4989	2.4848	1.4099	3.4668	2.7427	2.1784	1.0812	1.0795
C2	1.4989		1.3136	2.3723	2.0881	2.0926	1.0736	2.1333	2.1439
C3	2.4848	1.3136		3.5411	1.0725	1.0750	2.0833	3.0654	2.6601
F4	1.4099	2.3723	3.5411		4.4004	3.9345	2.5597	2.0180	2.0352
H5	3.4668	2.0881	1.0725	4.4004		1.8229	2.4351	3.9939	3.7250
H6	2.7427	2.0926	1.0750	3.9345	1.8229		3.0499	3.2915	2.4933
H7	2.1784	1.0736	2.0833	2.5597	2.4351	3.0499		2.6429	3.0488
H8	1.0812	2.1333	3.0654	2.0180	3.9939	3.2915	2.6429		1.7602
H9	1.0795	2.1439	2.6601	2.0352	3.7250	2.4933	3.0488	1.7602

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	124.004	C1	C2	H7	114.726
C2	C1	F4	109.251	C2	C1	H8	110.501
C2	C1	H9	111.465	C2	C3	H5	121.789
C2	C3	H6	122.034	C3	C2	H7	121.226
F4	C1	H8	107.473	F4	C1	H9	108.959
H5	C3	H6	116.177

Electronic energy levels

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

Number	Element	Mulliken
1	C	-0.010
2	C	-0.290
3	C	-0.412
4	F	-0.408
5	H	0.227
6	H	0.213
7	H	0.253
8	H	0.216
9	H	0.212

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

	x	y	z	Total
	1.871	1.094	0.788	2.306
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-26.482	-1.388	-1.558
y	-1.388	-22.071	-0.916
z	-1.558	-0.916	-24.968

Traceless
	x	y	z
x	-2.963	-1.388	-1.558
y	-1.388	3.655	-0.916
z	-1.558	-0.916	-0.691

Polar
3z²-r²	-1.383
x²-y²	-4.412
xy	-1.388
xz	-1.558
yz	-0.916

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

	x	y	z
x	5.876	0.345	-0.766
y	0.345	3.917	-0.516
z	-0.766	-0.516	2.547

<r²> (average value of r²) Å²

<r²>	90.233
(<r²>)^1/2	9.499

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

using model chemistry: HF/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: HF/3-21G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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