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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	-216.519333
Energy at 298.15K
HF Energy	-215.916035
Nuclear repulsion energy	116.280502

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3287	3122	7.38
2	A'	3204	3043	6.15
3	A'	3183	3023	11.22
4	A'	3065	2912	38.66
5	A'	1757	1669	1.50
6	A'	1565	1487	0.87
7	A'	1487	1413	8.85
8	A'	1463	1390	14.75
9	A'	1343	1276	0.32
10	A'	1169	1110	42.78
11	A'	1041	989	32.42
12	A'	940	893	2.67
13	A'	616	585	5.62
14	A'	283	269	3.11
15	A"	3106	2950	40.01
16	A"	1287	1222	0.05
17	A"	1081	1027	12.24
18	A"	1024	972	15.40
19	A"	948	901	36.50
20	A"	566	538	7.53
21	A"	165	157	3.25

Atom	x (Å)	y (Å)	z (Å)
C1	-0.952	-0.199	0.000
C2	0.000	0.959	0.000
C3	1.328	0.830	0.000
F4	-0.264	-1.409	0.000
H5	1.980	1.699	0.000
H6	1.802	-0.147	0.000
H7	-0.468	1.944	0.000
H8	-1.597	-0.178	0.889
H9	-1.597	-0.178	-0.889

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4987	2.5017	1.3917	3.4931	2.7538	2.1969	1.0986	1.0986
C2	1.4987		1.3347	2.3824	2.1144	2.1138	1.0911	2.1519	2.1519
C3	2.5017	1.3347		2.7480	1.0866	1.0857	2.1141	3.2191	3.2191
F4	1.3917	2.3824	2.7480		3.8343	2.4210	3.3594	2.0204	2.0204
H5	3.4931	2.1144	1.0866	3.8343		1.8551	2.4609	4.1363	4.1363
H6	2.7538	2.1138	1.0857	2.4210	1.8551		3.0863	3.5127	3.5127
H7	2.1969	1.0911	2.1141	3.3594	2.4609	3.0863		2.5623	2.5623
H8	1.0986	2.1519	3.2191	2.0204	4.1363	3.5127	2.5623		1.7782
H9	1.0986	2.1519	3.2191	2.0204	4.1363	3.5127	2.5623	1.7782

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

using model chemistry: CCSD=FULL/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	123.900	C1	C2	H7	115.154
C2	C1	F4	110.977	C2	C1	H8	110.963
C2	C1	H9	110.963	C2	C3	H5	121.342
C2	C3	H6	121.361	C3	C2	H7	120.946
F4	C1	H8	107.869	F4	C1	H9	107.869
H5	C3	H6	117.297

	hartrees
Energy at 0K	-216.518122
Energy at 298.15K
HF Energy	-215.915311
Nuclear repulsion energy	113.851842

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3265	3101	14.46
2	A	3200	3039	5.62
3	A	3179	3020	10.61
4	A	3126	2969	32.94
5	A	3074	2920	36.39
6	A	1754	1666	0.36
7	A	1567	1489	0.55
8	A	1504	1429	20.33
9	A	1434	1362	19.21
10	A	1341	1274	0.05
11	A	1292	1227	2.41
12	A	1214	1153	2.20
13	A	1102	1046	100.15
14	A	1035	983	27.89
15	A	1013	962	2.95
16	A	957	909	36.84
17	A	951	904	3.47
18	A	654	621	6.44
19	A	445	423	2.28
20	A	332	315	6.63
21	A	109	104	1.28

Atom	x (Å)	y (Å)	z (Å)
C1	-0.605	0.451	0.292
C2	0.640	-0.378	0.239
C3	1.814	0.081	-0.203
F4	-1.654	-0.239	-0.322
H5	2.709	-0.536	-0.199
H6	1.926	1.095	-0.585
H7	0.543	-1.398	0.610
H8	-0.909	0.650	1.328
H9	-0.470	1.408	-0.227

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4962	2.4965	1.3979	3.4921	2.7549	2.1994	1.0979	1.0967
C2	1.4962		1.3359	2.3655	2.1207	2.1217	1.0901	2.1545	2.1528
C3	2.4965	1.3359		3.4849	1.0870	1.0890	2.1130	3.1754	2.6409
F4	1.3979	2.3655	3.4849		4.3747	3.8298	2.6528	2.0168	2.0305
H5	3.4921	2.1207	1.0870	4.3747		1.8496	2.4675	4.1022	3.7255
H6	2.7549	2.1217	1.0890	3.8298	1.8496		3.0912	3.4491	2.4424
H7	2.1994	1.0901	2.1130	2.6528	2.4675	3.0912		2.6115	3.0978
H8	1.0979	2.1545	3.1754	2.0168	4.1022	3.4491	2.6115		1.7848
H9	1.0967	2.1528	2.6409	2.0305	3.7255	2.4424	3.0978	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.551	C1	C2	H7	115.620
C2	C1	F4	109.593	C2	C1	H8	111.385
C2	C1	H9	111.323	C2	C3	H5	121.825
C2	C3	H6	121.755	C3	C2	H7	120.816
F4	C1	H8	107.203	F4	C1	H9	108.366
H5	C3	H6	116.420

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

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

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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