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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	-216.701657
Energy at 298.15K
HF Energy	-216.001286
Nuclear repulsion energy	116.542237

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'	3313	3157	3.19	45.44	0.72	0.84
2	A'	3217	3065	4.67	165.78	0.13	0.23
3	A'	3203	3051	6.72	25.99	0.70	0.82
4	A'	3093	2946	33.70	156.57	0.10	0.19
5	A'	1718	1637	2.77	9.53	0.02	0.04
6	A'	1534	1462	3.27	11.93	0.66	0.80
7	A'	1473	1404	7.00	8.18	0.47	0.64
8	A'	1452	1383	14.40	6.75	0.74	0.85
9	A'	1328	1265	0.14	13.33	0.27	0.42
10	A'	1150	1095	48.89	2.20	0.75	0.85
11	A'	1022	974	40.02	4.70	0.74	0.85
12	A'	926	882	3.09	4.66	0.09	0.16
13	A'	616	587	6.50	1.67	0.75	0.86
14	A'	273	260	2.72	1.04	0.54	0.70
15	A"	3145	2997	23.09	75.10	0.75	0.86
16	A"	1286	1225	0.00	8.44	0.75	0.86
17	A"	1065	1014	15.16	0.28	0.75	0.86
18	A"	1016	968	19.73	0.14	0.75	0.86
19	A"	868	827	40.41	0.75	0.75	0.86
20	A"	545	519	9.09	5.06	0.75	0.86
21	A"	154	146	3.36	2.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.944	-0.202	0.000
C2	0.000	0.954	0.000
C3	1.326	0.843	0.000
F4	-0.268	-1.415	0.000
H5	1.953	1.722	0.000
H6	1.806	-0.124	0.000
H7	-0.475	1.929	0.000
H8	-1.580	-0.179	0.887
H9	-1.580	-0.179	-0.887

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4924	2.4989	1.3886	3.4779	2.7516	2.1824	1.0916	1.0916
C2	1.4924		1.3303	2.3841	2.0986	2.1033	1.0849	2.1369	2.1369
C3	2.4989	1.3303		2.7643	1.0799	1.0798	2.1026	3.2057	3.2057
F4	1.3886	2.3841	2.7643		3.8442	2.4439	3.3508	2.0092	2.0092
H5	3.4779	2.0986	1.0799	3.8442		1.8518	2.4364	4.1091	4.1091
H6	2.7516	2.1033	1.0798	2.4439	1.8518		3.0689	3.5015	3.5015
H7	2.1824	1.0849	2.1026	3.3508	2.4364	3.0689		2.5401	2.5401
H8	1.0916	2.1369	3.2057	2.0092	4.1091	3.5015	2.5401		1.7731
H9	1.0916	2.1369	3.2057	2.0092	4.1091	3.5015	2.5401	1.7731

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

using model chemistry: MP2=FULL/TZVP

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	124.473	C1	C2	H7	114.808
C2	C1	F4	111.639	C2	C1	H8	110.622
C2	C1	H9	110.622	C2	C3	H5	120.737
C2	C3	H6	121.204	C3	C2	H7	120.719
F4	C1	H8	107.606	F4	C1	H9	107.606
H5	C3	H6	118.059

	hartrees
Energy at 0K	-216.701994
Energy at 298.15K
HF Energy	-216.001041
Nuclear repulsion energy	114.315433

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	3297	3141	8.80	53.05	0.60	0.75
2	A	3223	3071	5.48	104.71	0.22	0.36
3	A	3196	3045	6.68	78.07	0.14	0.24
4	A	3168	3019	21.23	63.76	0.75	0.86
5	A	3104	2958	32.58	117.46	0.07	0.14
6	A	1713	1632	0.34	10.27	0.04	0.08
7	A	1534	1462	1.76	5.54	0.71	0.83
8	A	1490	1419	21.61	8.42	0.58	0.73
9	A	1432	1364	14.88	4.17	0.47	0.64
10	A	1330	1267	0.07	11.01	0.35	0.51
11	A	1298	1237	3.23	10.19	0.71	0.83
12	A	1205	1148	3.52	1.43	0.69	0.82
13	A	1058	1008	114.99	5.94	0.53	0.69
14	A	1016	968	51.39	1.10	0.42	0.59
15	A	1004	956	4.51	1.73	0.12	0.22
16	A	944	899	5.58	2.31	0.12	0.21
17	A	896	854	29.85	0.72	0.59	0.74
18	A	655	624	6.06	2.70	0.57	0.73
19	A	436	415	1.80	3.03	0.47	0.64
20	A	341	324	7.29	2.50	0.75	0.86
21	A	118	112	1.19	3.67	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.604	0.414	0.346
C2	0.646	-0.388	0.256
C3	1.786	0.103	-0.226
F4	-1.632	-0.212	-0.368
H5	2.688	-0.490	-0.261
H6	1.846	1.117	-0.600
H7	0.592	-1.408	0.618
H8	-0.946	0.505	1.377
H9	-0.461	1.408	-0.078

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4885	2.4775	1.3993	3.4678	2.7189	2.1968	1.0904	1.0898
C2	1.4885		1.3319	2.3684	2.1089	2.1070	1.0835	2.1428	2.1365
C3	2.4775	1.3319		3.4357	1.0802	1.0823	2.1031	3.1933	2.6029
F4	1.3993	2.3684	3.4357		4.3304	3.7307	2.7108	2.0077	2.0200
H5	3.4678	2.1089	1.0802	4.3304		1.8461	2.4514	4.1087	3.6817
H6	2.7189	2.1070	1.0823	3.7307	1.8461		3.0714	3.4754	2.3833
H7	2.1968	1.0835	2.1031	2.7108	2.4514	3.0714		2.5697	3.0862
H8	1.0904	2.1428	3.1933	2.0077	4.1087	3.4754	2.5697		1.7798
H9	1.0898	2.1365	2.6029	2.0200	3.6817	2.3833	3.0862	1.7798

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.807	C1	C2	H7	116.447
C2	C1	F4	110.155	C2	C1	H8	111.446
C2	C1	H9	110.975	C2	C3	H5	121.573
C2	C3	H6	121.207	C3	C2	H7	120.741
F4	C1	H8	106.837	F4	C1	H9	107.839
H5	C3	H6	117.221

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

using model chemistry: MP2=FULL/TZVP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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