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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	-216.809213
Energy at 298.15K
HF Energy	-216.003269
Nuclear repulsion energy	117.169479

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'	3305	3138	2.33	43.62	0.71	0.83
2	A'	3230	3066	4.08	162.33	0.13	0.22
3	A'	3209	3047	5.40	27.06	0.74	0.85
4	A'	3094	2937	31.10	158.39	0.09	0.17
5	A'	1725	1638	3.45	10.00	0.07	0.12
6	A'	1533	1455	3.16	11.27	0.56	0.72
7	A'	1470	1396	7.92	6.73	0.57	0.73
8	A'	1444	1371	9.95	3.12	0.74	0.85
9	A'	1325	1258	0.17	13.43	0.28	0.44
10	A'	1163	1104	54.95	1.77	0.75	0.86
11	A'	1027	975	28.74	3.93	0.73	0.84
12	A'	936	889	1.67	4.18	0.09	0.16
13	A'	616	585	5.86	1.33	0.74	0.85
14	A'	272	258	2.33	0.96	0.51	0.68
15	A"	3131	2973	20.69	76.12	0.75	0.86
16	A"	1299	1233	0.05	5.03	0.75	0.86
17	A"	1070	1016	16.01	0.62	0.75	0.86
18	A"	1042	989	9.32	0.03	0.75	0.86
19	A"	974	925	39.54	1.00	0.75	0.86
20	A"	577	547	9.30	4.28	0.75	0.86
21	A"	182	173	2.84	2.41	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.200	0.000
C2	0.000	0.949	0.000
C3	1.322	0.833	0.000
F4	-0.268	-1.404	0.000
H5	1.952	1.704	0.000
H6	1.787	-0.136	0.000
H7	-0.464	1.923	0.000
H8	-1.577	-0.172	0.881
H9	-1.577	-0.172	-0.881

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4851	2.4866	1.3790	3.4627	2.7279	2.1760	1.0875	1.0875
C2	1.4851		1.3268	2.3688	2.0928	2.0908	1.0784	2.1262	2.1262
C3	2.4866	1.3268		2.7443	1.0752	1.0749	2.0918	3.1921	3.1921
F4	1.3790	2.3688	2.7443		3.8195	2.4147	3.3329	2.0023	2.0023
H5	3.4627	2.0928	1.0752	3.8195		1.8474	2.4256	4.0927	4.0927
H6	2.7279	2.0908	1.0749	2.4147	1.8474		3.0504	3.4779	3.4779
H7	2.1760	1.0784	2.0918	3.3329	2.4256	3.0504		2.5307	2.5307
H8	1.0875	2.1262	3.1921	2.0023	4.0927	3.4779	2.5307		1.7618
H9	1.0875	2.1262	3.1921	2.0023	4.0927	3.4779	2.5307	1.7618

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

using model chemistry: MP2=FULL/cc-pVTZ

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	124.240	C1	C2	H7	115.258
C2	C1	F4	111.544	C2	C1	H8	110.529
C2	C1	H9	110.529	C2	C3	H5	120.851
C2	C3	H6	120.688	C3	C2	H7	120.502
F4	C1	H8	107.963	F4	C1	H9	107.963
H5	C3	H6	118.461

	hartrees
Energy at 0K	-216.808574
Energy at 298.15K
HF Energy	-216.002791
Nuclear repulsion energy	114.845365

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	3286	3120	7.25	53.06	0.54	0.70
2	A	3227	3064	2.56	123.27	0.23	0.37
3	A	3202	3040	6.11	59.57	0.13	0.23
4	A	3152	2992	19.57	59.80	0.75	0.85
5	A	3104	2947	30.46	119.19	0.07	0.13
6	A	1720	1633	0.37	10.13	0.08	0.15
7	A	1537	1459	2.44	4.58	0.70	0.82
8	A	1484	1409	19.93	7.32	0.66	0.80
9	A	1417	1345	10.84	2.73	0.35	0.52
10	A	1324	1257	0.10	10.53	0.37	0.54
11	A	1298	1233	4.25	7.54	0.71	0.83
12	A	1202	1142	3.70	1.22	0.64	0.78
13	A	1085	1031	107.82	4.76	0.57	0.72
14	A	1048	995	30.79	0.92	0.72	0.84
15	A	1009	958	4.34	1.66	0.10	0.18
16	A	984	934	40.39	0.86	0.66	0.79
17	A	943	895	1.99	2.18	0.16	0.27
18	A	675	641	6.56	2.61	0.52	0.69
19	A	439	417	2.07	3.13	0.45	0.62
20	A	338	321	6.65	2.25	0.75	0.86
21	A	116	110	1.02	3.97	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.603	0.419	0.331
C2	0.640	-0.384	0.250
C3	1.785	0.099	-0.221
F4	-1.629	-0.216	-0.355
H5	2.681	-0.497	-0.242
H6	1.847	1.108	-0.592
H7	0.583	-1.397	0.613
H8	-0.931	0.532	1.361
H9	-0.456	1.401	-0.107

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4826	2.4719	1.3880	3.4570	2.7074	2.1873	1.0865	1.0855
C2	1.4826		1.3284	2.3544	2.1018	2.0957	1.0774	2.1314	2.1250
C3	2.4719	1.3284		3.4305	1.0758	1.0776	2.0920	3.1726	2.5941
F4	1.3880	2.3544	3.4305		4.3199	3.7266	2.6875	1.9984	2.0133
H5	3.4570	2.1018	1.0758	4.3199		1.8424	2.4375	4.0830	3.6683
H6	2.7074	2.0957	1.0776	3.7266	1.8424		3.0538	3.4441	2.3711
H7	2.1873	1.0774	2.0920	2.6875	2.4375	3.0538		2.5640	3.0702
H8	1.0865	2.1314	3.1726	1.9984	4.0830	3.4441	2.5640		1.7706
H9	1.0855	2.1250	2.5941	2.0133	3.6683	2.3711	3.0702	1.7706

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.042	C1	C2	H7	116.495
C2	C1	F4	110.163	C2	C1	H8	111.186
C2	C1	H9	110.729	C2	C3	H5	121.549
C2	C3	H6	120.806	C3	C2	H7	120.455
F4	C1	H8	107.092	F4	C1	H9	108.342
H5	C3	H6	117.644

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

using model chemistry: MP2=FULL/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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