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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	-216.524771
Energy at 298.15K
HF Energy	-215.925392
Nuclear repulsion energy	116.672375

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'	3368	3147	4.97	44.80	0.74	0.85
2	A'	3267	3053	5.37	135.54	0.12	0.22
3	A'	3250	3037	7.37	27.87	0.68	0.81
4	A'	3119	2914	39.32	132.41	0.11	0.19
5	A'	1751	1636	1.61	3.98	0.11	0.20
6	A'	1571	1468	1.02	17.25	0.64	0.78
7	A'	1494	1396	7.94	8.82	0.51	0.68
8	A'	1466	1370	17.07	6.72	0.74	0.85
9	A'	1343	1255	0.28	13.08	0.39	0.56
10	A'	1167	1091	41.96	2.42	0.71	0.83
11	A'	1038	970	29.61	4.69	0.75	0.86
12	A'	945	883	2.74	4.54	0.16	0.27
13	A'	615	574	5.09	1.31	0.74	0.85
14	A'	283	264	3.00	0.67	0.51	0.67
15	A"	3173	2965	38.08	81.10	0.75	0.86
16	A"	1291	1207	0.04	10.49	0.75	0.86
17	A"	1082	1011	12.19	0.19	0.75	0.86
18	A"	1044	976	14.84	0.00	0.75	0.86
19	A"	946	884	33.48	0.09	0.75	0.86
20	A"	565	528	7.04	11.49	0.75	0.86
21	A"	170	158	2.97	5.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	-0.193	0.000
C2	0.000	0.959	0.000
C3	1.326	0.819	0.000
F4	-0.264	-1.404	0.000
H5	1.979	1.678	0.000
H6	1.778	-0.160	0.000
H7	-0.456	1.942	0.000
H8	-1.591	-0.167	0.883
H9	-1.591	-0.167	-0.883

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4931	2.4907	1.3915	3.4750	2.7279	2.1910	1.0918	1.0918
C2	1.4931		1.3335	2.3780	2.1053	2.1008	1.0834	2.1400	2.1400
C3	2.4907	1.3335		2.7335	1.0786	1.0781	2.1066	3.2034	3.2034
F4	1.3915	2.3780	2.7335		3.8119	2.3917	3.3514	2.0172	2.0172
H5	3.4750	2.1053	1.0786	3.8119		1.8485	2.4495	4.1142	4.1142
H6	2.7279	2.1008	1.0781	2.3917	1.8485		3.0674	3.4827	3.4827
H7	2.1910	1.0834	2.1066	3.3514	2.4495	3.0674		2.5525	2.5525
H8	1.0918	2.1400	3.2034	2.0172	4.1142	3.4827	2.5525		1.7666
H9	1.0918	2.1400	3.2034	2.0172	4.1142	3.4827	2.5525	1.7666

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

using model chemistry: MP2=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	123.462	C1	C2	H7	115.591
C2	C1	F4	111.006	C2	C1	H8	110.813
C2	C1	H9	110.813	C2	C3	H5	121.203
C2	C3	H6	120.817	C3	C2	H7	120.947
F4	C1	H8	108.040	F4	C1	H9	108.040
H5	C3	H6	117.980

	hartrees
Energy at 0K	-216.523647
Energy at 298.15K
HF Energy	-215.924485
Nuclear repulsion energy	114.184489

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	3347	3127	10.91	52.24	0.63	0.77
2	A	3267	3053	5.54	99.48	0.23	0.37
3	A	3243	3030	6.84	57.09	0.12	0.22
4	A	3192	2983	33.25	59.89	0.75	0.86
5	A	3127	2922	37.65	99.99	0.10	0.18
6	A	1747	1632	0.45	4.40	0.12	0.22
7	A	1573	1470	0.52	9.23	0.70	0.83
8	A	1513	1414	18.09	9.70	0.56	0.72
9	A	1439	1345	21.90	4.31	0.68	0.81
10	A	1342	1254	0.09	10.55	0.47	0.64
11	A	1298	1213	3.24	13.58	0.74	0.85
12	A	1217	1137	2.72	2.10	0.68	0.81
13	A	1096	1025	93.57	5.87	0.50	0.67
14	A	1047	979	33.10	0.64	0.54	0.70
15	A	1019	952	4.97	1.46	0.17	0.29
16	A	960	897	30.43	0.61	0.19	0.31
17	A	955	892	3.66	1.99	0.19	0.33
18	A	662	619	5.87	6.45	0.69	0.82
19	A	442	413	1.91	3.78	0.53	0.69
20	A	333	311	6.61	4.20	0.75	0.86
21	A	112	105	1.03	5.44	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.602	0.439	0.310
C2	0.640	-0.380	0.248
C3	1.802	0.088	-0.214
F4	-1.645	-0.231	-0.338
H5	2.695	-0.518	-0.219
H6	1.889	1.094	-0.598
H7	0.563	-1.393	0.623
H8	-0.916	0.607	1.342
H9	-0.458	1.405	-0.175

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4897	2.4856	1.3989	3.4740	2.7313	2.1942	1.0911	1.0901
C2	1.4897		1.3352	2.3640	2.1121	2.1099	1.0825	2.1426	2.1380
C3	2.4856	1.3352		3.4639	1.0791	1.0811	2.1042	3.1741	2.6156
F4	1.3989	2.3640	3.4639		4.3515	3.7834	2.6744	2.0139	2.0280
H5	3.4740	2.1121	1.0791	4.3515		1.8420	2.4538	4.0914	3.6930
H6	2.7313	2.1099	1.0811	3.7834	1.8420		3.0720	3.4446	2.4044
H7	2.1942	1.0825	2.1042	2.6744	2.4538	3.0720		2.5893	3.0835
H8	1.0911	2.1426	3.1741	2.0139	4.0914	3.4446	2.5893		1.7735
H9	1.0901	2.1380	2.6156	2.0280	3.6930	2.4044	3.0835	1.7735

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.163	C1	C2	H7	116.189
C2	C1	F4	109.808	C2	C1	H8	111.310
C2	C1	H9	110.997	C2	C3	H5	121.686
C2	C3	H6	121.306	C3	C2	H7	120.636
F4	C1	H8	107.317	F4	C1	H9	108.494
H5	C3	H6	117.007

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

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

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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