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

	hartrees
Energy at 0K	-216.544432
Energy at 298.15K
HF Energy	-215.925275
Nuclear repulsion energy	116.409293

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3336	3111	7.97
2	A'	3245	3027	7.01
3	A'	3227	3010	11.28
4	A'	3101	2892	42.44
5	A'	1762	1644	1.38
6	A'	1571	1465	0.98
7	A'	1495	1395	7.74
8	A'	1469	1370	17.83
9	A'	1345	1255	0.56
10	A'	1170	1091	43.45
11	A'	1041	971	29.02
12	A'	940	876	2.87
13	A'	614	573	6.05
14	A'	281	262	3.02
15	A"	3146	2934	43.27
16	A"	1291	1204	0.10
17	A"	1082	1009	13.61
18	A"	1031	962	13.22
19	A"	950	886	31.22
20	A"	565	527	6.40
21	A"	165	154	3.04

Atom	x (Å)	y (Å)	z (Å)
C1	-0.952	-0.199	0.000
C2	0.000	0.960	0.000
C3	1.329	0.828	0.000
F4	-0.264	-1.408	0.000
H5	1.978	1.692	0.000
H6	1.792	-0.148	0.000
H7	-0.464	1.941	0.000
H8	-1.594	-0.175	0.885
H9	-1.594	-0.175	-0.885

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4996	2.5011	1.3915	3.4870	2.7450	2.1943	1.0934	1.0934
C2	1.4996		1.3351	2.3825	2.1091	2.1069	1.0851	2.1473	2.1473
C3	2.5011	1.3351		2.7449	1.0808	1.0800	2.1101	3.2139	3.2139
F4	1.3915	2.3825	2.7449		3.8254	2.4118	3.3547	2.0182	2.0182
H5	3.4870	2.1091	1.0808	3.8254		1.8486	2.4549	4.1262	4.1262
H6	2.7450	2.1069	1.0800	2.4118	1.8486		3.0745	3.5001	3.5001
H7	2.1943	1.0851	2.1101	3.3547	2.4549	3.0745		2.5562	2.5562
H8	1.0934	2.1473	3.2139	2.0182	4.1262	3.5001	2.5562		1.7699
H9	1.0934	2.1473	3.2139	2.0182	4.1262	3.5001	2.5562	1.7699

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

using model chemistry: CCSD/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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atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.742	C1	C2	H7	115.254
C2	C1	F4	110.935	C2	C1	H8	110.841
C2	C1	H9	110.841	C2	C3	H5	121.262
C2	C3	H6	121.106	C3	C2	H7	121.004
F4	C1	H8	108.019	F4	C1	H9	108.019
H5	C3	H6	117.632

	hartrees
Energy at 0K	-216.543253
Energy at 298.15K
HF Energy	-215.924425
Nuclear repulsion energy	113.964036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3315	3091	15.37
2	A	3245	3026	6.64
3	A	3220	3003	10.63
4	A	3166	2953	35.53
5	A	3110	2900	39.94
6	A	1760	1642	0.36
7	A	1573	1467	0.41
8	A	1514	1412	17.99
9	A	1441	1344	23.69
10	A	1344	1253	0.13
11	A	1298	1210	2.67
12	A	1215	1133	2.89
13	A	1104	1030	98.82
14	A	1039	969	29.21
15	A	1014	946	2.61
16	A	959	895	31.51
17	A	953	888	1.99
18	A	654	610	5.71
19	A	442	412	1.96
20	A	332	310	6.55
21	A	110	103	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.447	0.298
C2	0.641	-0.380	0.242
C3	1.811	0.084	-0.207
F4	-1.653	-0.236	-0.327
H5	2.703	-0.527	-0.206
H6	1.912	1.093	-0.589
H7	0.552	-1.394	0.614
H8	-0.910	0.636	1.331
H9	-0.466	1.404	-0.208

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4969	2.4956	1.3976	3.4858	2.7465	2.1977	1.0928	1.0916
C2	1.4969		1.3363	2.3676	2.1154	2.1151	1.0842	2.1496	2.1472
C3	2.4956	1.3363		3.4808	1.0811	1.0832	2.1082	3.1736	2.6324
F4	1.3976	2.3676	3.4808		4.3675	3.8136	2.6625	2.0146	2.0276
H5	3.4858	2.1154	1.0811	4.3675		1.8425	2.4601	4.0945	3.7114
H6	2.7465	2.1151	1.0832	3.8136	1.8425		3.0791	3.4434	2.4290
H7	2.1977	1.0842	2.1082	2.6625	2.4601	3.0791		2.6017	3.0891
H8	1.0928	2.1496	3.1736	2.0146	4.0945	3.4434	2.6017		1.7762
H9	1.0916	2.1472	2.6324	2.0276	3.7114	2.4290	3.0891	1.7762

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.382	C1	C2	H7	115.817
C2	C1	F4	109.715	C2	C1	H8	111.252
C2	C1	H9	111.134	C2	C3	H5	121.744
C2	C3	H6	121.550	C3	C2	H7	120.786
F4	C1	H8	107.352	F4	C1	H9	108.461
H5	C3	H6	116.706

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

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

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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