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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	-216.562869
Energy at 298.15K
HF Energy	-215.933503
Nuclear repulsion energy	115.924512

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3292	3150	5.39
2	A'	3201	3062	6.40
3	A'	3184	3046	7.89
4	A'	3065	2932	41.69
5	A'	1747	1671	1.81
6	A'	1509	1444	1.84
7	A'	1461	1398	14.14
8	A'	1436	1374	11.33
9	A'	1316	1259	0.33
10	A'	1170	1119	55.55
11	A'	1027	983	24.67
12	A'	932	892	2.44
13	A'	613	587	6.09
14	A'	278	265	2.72
15	A"	3111	2976	38.97
16	A"	1281	1225	0.33
17	A"	1055	1009	14.57
18	A"	1017	973	10.72
19	A"	952	911	31.16
20	A"	560	536	7.72
21	A"	175	167	2.87

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-0.207	0.000
C2	0.000	0.960	0.000
C3	1.337	0.836	0.000
F4	-0.270	-1.411	0.000
H5	1.986	1.719	0.000
H6	1.812	-0.150	0.000
H7	-0.473	1.952	0.000
H8	-1.602	-0.176	0.895
H9	-1.602	-0.176	-0.895

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5060	2.5152	1.3830	3.5125	2.7635	2.2118	1.1069	1.1069
C2	1.5060		1.3428	2.3866	2.1259	2.1247	1.0991	2.1584	2.1584
C3	2.5152	1.3428		2.7632	1.0952	1.0947	2.1265	3.2350	3.2350
F4	1.3830	2.3866	2.7632		3.8584	2.4341	3.3693	2.0246	2.0246
H5	3.5125	2.1259	1.0952	3.8584		1.8770	2.4703	4.1552	4.1552
H6	2.7635	2.1247	1.0947	2.4341	1.8770		3.1048	3.5291	3.5291
H7	2.2118	1.0991	2.1265	3.3693	2.4703	3.1048		2.5700	2.5700
H8	1.1069	2.1584	3.2350	2.0246	4.1552	3.5291	2.5700		1.7898
H9	1.1069	2.1584	3.2350	2.0246	4.1552	3.5291	2.5700	1.7898

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

using model chemistry: CCD/cc-pVDZ

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	123.892	C1	C2	H7	115.319
C2	C1	F4	111.328	C2	C1	H8	110.461
C2	C1	H9	110.461	C2	C3	H5	121.047
C2	C3	H6	120.969	C3	C2	H7	120.789
F4	C1	H8	108.295	F4	C1	H9	108.295
H5	C3	H6	117.983

	hartrees
Energy at 0K	-216.561375
Energy at 298.15K
HF Energy	-215.932312
Nuclear repulsion energy	113.513779

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3273	3131	11.52
2	A	3200	3062	5.74
3	A	3175	3037	8.39
4	A	3130	2994	32.77
5	A	3073	2940	39.10
6	A	1745	1669	0.37
7	A	1512	1446	0.78
8	A	1475	1411	24.19
9	A	1411	1349	17.55
10	A	1313	1256	0.13
11	A	1283	1228	3.17
12	A	1191	1140	3.79
13	A	1113	1065	105.45
14	A	1023	978	27.31
15	A	995	952	3.74
16	A	958	917	31.09
17	A	934	893	1.81
18	A	650	622	6.49
19	A	436	418	2.02
20	A	330	315	5.95
21	A	111	107	1.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.616	0.434	0.307
C2	0.644	-0.386	0.237
C3	1.819	0.094	-0.207
F4	-1.655	-0.226	-0.335
H5	2.724	-0.523	-0.213
H6	1.914	1.123	-0.574
H7	0.564	-1.422	0.594
H8	-0.922	0.591	1.359
H9	-0.472	1.419	-0.171

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5051	2.5114	1.3883	3.5132	2.7662	2.2174	1.1062	1.1050
C2	1.5051		1.3439	2.3745	2.1324	2.1325	1.0986	2.1605	2.1612
C3	2.5114	1.3439		3.4903	1.0956	1.0976	2.1243	3.1956	2.6465
F4	1.3883	2.3745	3.4903		4.3904	3.8223	2.6860	2.0184	2.0331
H5	3.5132	2.1324	1.0956	4.3904		1.8705	2.4752	4.1244	3.7400
H6	2.7662	2.1325	1.0976	3.8223	1.8705		3.1090	3.4732	2.4372
H7	2.2174	1.0986	2.1243	2.6860	2.4752	3.1090		2.6164	3.1191
H8	1.1062	2.1605	3.1956	2.0184	4.1244	3.4732	2.6164		1.7969
H9	1.1050	2.1612	2.6465	2.0331	3.7400	2.4372	3.1191	1.7969

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.559	C1	C2	H7	115.902
C2	C1	F4	110.239	C2	C1	H8	110.731
C2	C1	H9	110.864	C2	C3	H5	121.547
C2	C3	H6	121.403	C3	C2	H7	120.529
F4	C1	H8	107.482	F4	C1	H9	108.723
H5	C3	H6	117.049

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

using model chemistry: CCD/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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