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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	-216.981613
Energy at 298.15K	-216.976100
HF Energy	-215.917605
Nuclear repulsion energy	117.309243

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'	3434	3235	10.73	52.96	0.74	0.85
2	A'	3355	3161	8.95	140.67	0.13	0.22
3	A'	3332	3140	17.72	37.81	0.64	0.78
4	A'	3227	3041	51.61	145.90	0.13	0.23
5	A'	1888	1779	2.03	25.77	0.19	0.32
6	A'	1666	1569	1.11	17.88	0.65	0.79
7	A'	1590	1498	15.51	12.07	0.52	0.69
8	A'	1572	1481	18.71	5.30	0.72	0.84
9	A'	1436	1353	0.65	23.80	0.36	0.53
10	A'	1245	1173	62.66	2.22	0.74	0.85
11	A'	1112	1047	40.39	5.33	0.73	0.85
12	A'	975	919	2.68	7.90	0.16	0.27
13	A'	657	619	8.92	1.74	0.72	0.84
14	A'	290	274	2.89	1.14	0.59	0.74
15	A"	3265	3076	56.85	93.68	0.75	0.86
16	A"	1387	1307	0.25	10.28	0.75	0.86
17	A"	1168	1101	18.40	1.71	0.75	0.86
18	A"	1122	1057	7.01	0.01	0.75	0.86
19	A"	1090	1027	51.42	1.88	0.75	0.86
20	A"	616	581	7.94	12.67	0.75	0.86
21	A"	178	168	3.85	6.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-0.194	0.000
C2	0.000	0.959	0.000
C3	1.327	0.822	0.000
F4	-0.265	-1.406	0.000
H5	1.982	1.686	0.000
H6	1.789	-0.157	0.000
H7	-0.460	1.946	0.000
H8	-1.594	-0.171	0.887
H9	-1.594	-0.171	-0.887

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4941	2.4943	1.3935	3.4833	2.7402	2.1946	1.0962	1.0962
C2	1.4941		1.3344	2.3802	2.1111	2.1089	1.0887	2.1461	2.1461
C3	2.4943	1.3344		2.7387	1.0838	1.0830	2.1113	3.2108	3.2108
F4	1.3935	2.3802	2.7387		3.8222	2.4037	3.3577	2.0202	2.0202
H5	3.4833	2.1111	1.0838	3.8222		1.8534	2.4560	4.1262	4.1262
H6	2.7402	2.1089	1.0830	2.4037	1.8534		3.0794	3.4979	3.4979
H7	2.1946	1.0887	2.1113	3.3577	2.4560	3.0794		2.5599	2.5599
H8	1.0962	2.1461	3.2108	2.0202	4.1262	3.4979	2.5599		1.7742
H9	1.0962	2.1461	3.2108	2.0202	4.1262	3.4979	2.5599	1.7742

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

using model chemistry: G3

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	124.825	C1	C2	H7	114.626
C2	C1	F4	111.342	C2	C1	H8	110.743
C2	C1	H9	110.743	C2	C3	H5	121.189
C2	C3	H6	121.651	C3	C2	H7	120.549
F4	C1	H8	107.891	F4	C1	H9	107.891
H5	C3	H6	117.160

	hartrees
Energy at 0K	-216.981636
Energy at 298.15K	-216.976034
HF Energy	-215.916881
Nuclear repulsion energy	115.015422

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3414	3216	20.03
2	A	3353	3159	7.86
3	A	3331	3138	18.16
4	A	3291	3101	39.33
5	A	3239	3052	49.97
6	A	1886	1777	0.40
7	A	1668	1572	0.82
8	A	1608	1515	30.64
9	A	1539	1451	28.05
10	A	1433	1350	0.11
11	A	1390	1309	3.97
12	A	1285	1211	3.26
13	A	1178	1110	147.90
14	A	1144	1078	11.79
15	A	1095	1032	47.60
16	A	1076	1014	14.26
17	A	1004	946	5.27
18	A	706	665	7.03
19	A	471	444	2.59
20	A	356	335	7.84
21	A	120	113	1.51

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	0.444	0.306
C2	0.639	-0.378	0.248
C3	1.805	0.085	-0.212
F4	-1.647	-0.234	-0.335
H5	2.701	-0.526	-0.215
H6	1.901	1.095	-0.600
H7	0.555	-1.395	0.625
H8	-0.919	0.621	1.340
H9	-0.461	1.409	-0.191

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4906	2.4884	1.4011	3.4820	2.7409	2.1971	1.0954	1.0945
C2	1.4906		1.3360	2.3637	2.1182	2.1172	1.0877	2.1491	2.1446
C3	2.4884	1.3360		3.4686	1.0843	1.0862	2.1099	3.1802	2.6247
F4	1.4011	2.3637	3.4686		4.3591	3.7984	2.6685	2.0169	2.0318
H5	3.4820	2.1182	1.0843	4.3591		1.8476	2.4624	4.1031	3.7072
H6	2.7409	2.1172	1.0862	3.7984	1.8476		3.0841	3.4553	2.4182
H7	2.1971	1.0877	2.1099	2.6685	2.4624	3.0841		2.5984	3.0927
H8	1.0954	2.1491	3.1802	2.0169	4.1031	3.4553	2.5984		1.7814
H9	1.0945	2.1446	2.6247	2.0318	3.7072	2.4182	3.0927	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.053	C1	C2	H7	115.421
C2	C1	F4	109.849	C2	C1	H8	111.057
C2	C1	H9	111.499	C2	C3	H5	121.679
C2	C3	H6	121.901	C3	C2	H7	120.511
F4	C1	H8	107.098	F4	C1	H9	108.292
H5	C3	H6	116.420

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

using model chemistry: G3

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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