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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	-213.294778
Energy at 298.15K
HF Energy	-213.102175
Nuclear repulsion energy	114.187221

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'	3619	3217	0.00	27.54	0.72	0.83
2	A'	3515	3124	1.46	47.72	0.27	0.42
3	A'	3461	3077	6.93	26.50	0.15	0.26
4	A'	3321	2952	10.51	46.70	0.13	0.23
5	A'	1822	1620	0.38	7.25	0.75	0.86
6	A'	1712	1522	0.58	16.48	0.74	0.85
7	A'	1584	1408	0.30	6.44	0.64	0.78
8	A'	1559	1386	23.81	4.37	0.61	0.76
9	A'	1416	1258	2.04	12.23	0.61	0.76
10	A'	1280	1137	5.47	2.98	0.72	0.84
11	A'	1106	983	2.70	4.75	0.72	0.84
12	A'	974	865	1.96	5.18	0.27	0.43
13	A'	617	548	1.36	1.31	0.75	0.86
14	A'	243	216	0.63	0.55	0.51	0.67
15	A"	3419	3039	10.48	38.40	0.75	0.86
16	A"	1362	1210	1.86	8.99	0.75	0.86
17	A"	1131	1005	5.67	0.05	0.75	0.86
18	A"	1117	993	3.20	0.41	0.75	0.86
19	A"	999	888	12.83	0.00	0.75	0.86
20	A"	585	520	2.69	6.41	0.75	0.86
21	A"	125	111	0.76	2.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	-0.988	0.000
C2	-0.962	0.231	0.000
C3	-0.532	1.507	0.000
F4	1.346	-0.593	0.000
H5	-1.232	2.353	0.000
H6	0.541	1.742	0.000
H7	-2.037	-0.008	0.000
H8	-0.211	-1.622	0.898
H9	-0.211	-1.622	-0.898

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5526	2.5509	1.4030	3.5607	2.7832	2.2601	1.1191	1.1191
C2	1.5526		1.3461	2.4504	2.1391	2.1309	1.1013	2.1912	2.1912
C3	2.5509	1.3461		2.8172	1.0978	1.0985	2.1349	3.2706	3.2706
F4	1.4030	2.4504	2.8172		3.9143	2.4699	3.4330	2.0714	2.0714
H5	3.5607	2.1391	1.0978	3.9143		1.8747	2.4944	4.2006	4.2006
H6	2.7832	2.1309	1.0985	2.4699	1.8747		3.1154	3.5620	3.5620
H7	2.2601	1.1013	2.1349	3.4330	2.4944	3.1154		2.5965	2.5965
H8	1.1191	2.1912	3.2706	2.0714	4.2006	3.5620	2.5965		1.7957
H9	1.1191	2.1912	3.2706	2.0714	4.2006	3.5620	2.5965	1.7957

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

using model chemistry: MP2=FULL/STO-3G

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	123.133	C1	C2	H7	115.734
C2	C1	F4	111.904	C2	C1	H8	109.126
C2	C1	H9	109.126	C2	C3	H5	121.824
C2	C3	H6	120.972	C3	C2	H7	121.133
F4	C1	H8	109.920	F4	C1	H9	109.920
H5	C3	H6	117.204

	hartrees
Energy at 0K	-213.294195
Energy at 298.15K
HF Energy	-213.101498
Nuclear repulsion energy	111.818242

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	3613	3212	0.19	28.93	0.72	0.84
2	A	3513	3123	1.70	43.56	0.26	0.42
3	A	3457	3073	6.08	28.67	0.14	0.24
4	A	3434	3052	9.41	29.58	0.75	0.86
5	A	3325	2956	10.55	37.12	0.15	0.26
6	A	1818	1616	0.58	7.82	0.74	0.85
7	A	1705	1516	0.38	12.73	0.75	0.86
8	A	1611	1432	3.10	6.83	0.50	0.67
9	A	1530	1360	24.04	3.98	0.70	0.82
10	A	1419	1262	3.56	9.84	0.62	0.76
11	A	1375	1223	4.07	14.14	0.75	0.86
12	A	1255	1116	6.13	4.20	0.56	0.72
13	A	1246	1108	2.14	3.46	0.68	0.81
14	A	1130	1004	5.84	0.12	0.72	0.84
15	A	1043	927	2.64	1.21	0.39	0.56
16	A	1004	893	11.53	0.03	0.29	0.44
17	A	989	879	2.68	2.73	0.26	0.41
18	A	685	609	3.31	3.91	0.65	0.79
19	A	430	383	0.19	2.15	0.54	0.70
20	A	346	308	1.75	3.00	0.75	0.86
21	A	87	77	0.37	2.78	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.640	0.413	0.340
C2	0.681	-0.396	0.255
C3	1.833	0.109	-0.229
F4	-1.681	-0.216	-0.367
H5	2.755	-0.486	-0.265
H6	1.897	1.142	-0.599
H7	0.638	-1.435	0.619
H8	-0.938	0.524	1.413
H9	-0.467	1.440	-0.066

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5513	2.5551	1.4069	3.5636	2.8012	2.2646	1.1192	1.1172
C2	1.5513		1.3477	2.4486	2.1403	2.1388	1.1017	2.1930	2.1891
C3	2.5551	1.3477		3.5310	1.0984	1.0990	2.1286	3.2472	2.6619
F4	1.4069	2.4486	3.5310		4.4450	3.8333	2.7997	2.0658	2.0740
H5	3.5636	2.1403	1.0984	4.4450		1.8706	2.4826	4.1804	3.7591
H6	2.8012	2.1388	1.0990	3.8333	1.8706		3.1161	3.5311	2.4415
H7	2.2646	1.1017	2.1286	2.7997	2.4826	3.1161		2.6367	3.1554
H8	1.1192	2.1930	3.2472	2.0658	4.1804	3.5311	2.6367		1.8028
H9	1.1172	2.1891	2.6619	2.0740	3.7591	2.4415	3.1554	1.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.461	C1	C2	H7	116.178
C2	C1	F4	111.637	C2	C1	H8	109.340
C2	C1	H9	109.154	C2	C3	H5	121.746
C2	C3	H6	121.558	C3	C2	H7	120.361
F4	C1	H8	109.196	F4	C1	H9	109.976
H5	C3	H6	116.695

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

using model chemistry: MP2=FULL/STO-3G

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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