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

	hartrees
Energy at 0K	-216.545242
Energy at 298.15K
HF Energy	-215.936257
Nuclear repulsion energy	116.121001

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'	3358	3154	3.69	46.53	0.73	0.85
2	A'	3256	3058	4.95	156.86	0.13	0.23
3	A'	3239	3042	8.07	34.36	0.57	0.72
4	A'	3134	2943	31.31	138.82	0.11	0.20
5	A'	1734	1629	2.95	16.29	0.02	0.04
6	A'	1550	1456	1.15	13.45	0.68	0.81
7	A'	1488	1398	6.15	6.24	0.45	0.62
8	A'	1445	1357	16.76	6.58	0.75	0.86
9	A'	1338	1256	0.17	14.28	0.24	0.38
10	A'	1144	1074	42.78	1.97	0.71	0.83
11	A'	1021	959	48.53	5.28	0.74	0.85
12	A'	933	876	5.96	6.39	0.05	0.10
13	A'	609	572	6.78	1.95	0.74	0.85
14	A'	270	254	3.30	0.99	0.53	0.70
15	A"	3194	3000	19.02	76.99	0.75	0.86
16	A"	1276	1198	0.02	6.75	0.75	0.86
17	A"	1066	1002	16.07	0.31	0.75	0.86
18	A"	1026	963	21.89	0.13	0.75	0.86
19	A"	932	875	42.66	2.01	0.75	0.86
20	A"	555	521	12.74	3.06	0.75	0.86
21	A"	149	140	3.93	1.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.953	-0.192	0.000
C2	0.000	0.958	0.000
C3	1.332	0.837	0.000
F4	-0.268	-1.419	0.000
H5	1.964	1.712	0.000
H6	1.805	-0.132	0.000
H7	-0.465	1.938	0.000
H8	-1.586	-0.183	0.887
H9	-1.586	-0.183	-0.887

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4933	2.5055	1.4048	3.4833	2.7585	2.1852	1.0903	1.0903
C2	1.4933		1.3372	2.3916	2.1040	2.1090	1.0845	2.1456	2.1456
C3	2.5055	1.3372		2.7653	1.0795	1.0790	2.1067	3.2159	3.2159
F4	1.4048	2.3916	2.7653		3.8447	2.4395	3.3623	2.0135	2.0135
H5	3.4833	2.1040	1.0795	3.8447		1.8512	2.4393	4.1210	4.1210
H6	2.7585	2.1090	1.0790	2.4395	1.8512		3.0721	3.5061	3.5061
H7	2.1852	1.0845	2.1067	3.3623	2.4393	3.0721		2.5576	2.5576
H8	1.0903	2.1456	3.2159	2.0135	4.1210	3.5061	2.5576		1.7742
H9	1.0903	2.1456	3.2159	2.0135	4.1210	3.5061	2.5576	1.7742

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

using model chemistry: MP2=FULL/6-31+G**

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	124.456	C1	C2	H7	115.005
C2	C1	F4	111.184	C2	C1	H8	111.341
C2	C1	H9	111.341	C2	C3	H5	120.692
C2	C3	H6	121.209	C3	C2	H7	120.540
F4	C1	H8	106.931	F4	C1	H9	106.931
H5	C3	H6	118.099

	hartrees
Energy at 0K	-216.545867
Energy at 298.15K
HF Energy	-215.936128
Nuclear repulsion energy	113.899623

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	3340	3137	9.18	55.54	0.62	0.77
2	A	3262	3064	5.64	102.83	0.21	0.35
3	A	3236	3039	7.60	71.96	0.15	0.26
4	A	3215	3020	17.06	65.08	0.75	0.86
5	A	3145	2953	30.08	103.85	0.08	0.15
6	A	1729	1624	0.28	18.68	0.03	0.07
7	A	1558	1463	2.63	5.35	0.75	0.86
8	A	1501	1410	15.58	10.65	0.52	0.69
9	A	1417	1331	20.81	5.59	0.49	0.65
10	A	1339	1257	0.08	11.31	0.29	0.45
11	A	1286	1208	3.70	11.09	0.70	0.82
12	A	1209	1136	2.92	1.48	0.51	0.68
13	A	1040	977	69.63	4.49	0.56	0.72
14	A	1029	966	100.18	3.56	0.47	0.64
15	A	1007	946	6.27	2.84	0.06	0.10
16	A	954	896	39.90	1.96	0.23	0.38
17	A	949	891	6.37	3.62	0.31	0.47
18	A	662	622	7.57	1.94	0.45	0.62
19	A	436	409	2.13	2.81	0.41	0.58
20	A	340	320	8.99	1.58	0.75	0.85
21	A	113	106	1.31	2.81	0.75	0.85

Atom	x (Å)	y (Å)	z (Å)
C1	-0.601	0.426	0.349
C2	0.645	-0.383	0.268
C3	1.789	0.098	-0.233
F4	-1.634	-0.221	-0.372
H5	2.689	-0.498	-0.261
H6	1.851	1.105	-0.625
H7	0.592	-1.396	0.650
H8	-0.962	0.524	1.372
H9	-0.468	1.412	-0.092

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4882	2.4824	1.4159	3.4717	2.7245	2.1983	1.0892	1.0887
C2	1.4882		1.3391	2.3727	2.1146	2.1134	1.0830	2.1506	2.1431
C3	2.4824	1.3391		3.4408	1.0798	1.0817	2.1083	3.2138	2.6159
F4	1.4159	2.3727	3.4408		4.3331	3.7365	2.7165	2.0127	2.0258
H5	3.4717	2.1146	1.0798	4.3331		1.8451	2.4561	4.1283	3.6941
H6	2.7245	2.1134	1.0817	3.7365	1.8451		3.0759	3.4982	2.3992
H7	2.1983	1.0830	2.1083	2.7165	2.4561	3.0759		2.5737	3.0917
H8	1.0892	2.1506	3.2138	2.0127	4.1283	3.4982	2.5737		1.7820
H9	1.0887	2.1431	2.6159	2.0258	3.6941	2.3992	3.0917	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.714	C1	C2	H7	116.628
C2	C1	F4	109.548	C2	C1	H8	112.177
C2	C1	H9	111.603	C2	C3	H5	121.532
C2	C3	H6	121.254	C3	C2	H7	120.655
F4	C1	H8	106.186	F4	C1	H9	107.248
H5	C3	H6	117.213

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

using model chemistry: MP2=FULL/6-31+G**

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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