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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	-216.568524
Energy at 298.15K
HF Energy	-215.933203
Nuclear repulsion energy	115.790704

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3283	3150	5.73
2	A'	3192	3063	6.66
3	A'	3176	3047	8.59
4	A'	3055	2931	43.60
5	A'	1733	1662	2.07
6	A'	1505	1444	1.31
7	A'	1455	1396	13.05
8	A'	1430	1372	12.33
9	A'	1310	1257	0.35
10	A'	1155	1108	52.06
11	A'	1019	978	27.62
12	A'	927	890	2.73
13	A'	609	585	5.97
14	A'	276	265	2.65
15	A"	3100	2974	40.37
16	A"	1273	1222	0.24
17	A"	1050	1008	14.18
18	A"	1013	972	11.65
19	A"	943	905	29.59
20	A"	558	535	7.70
21	A"	175	167	2.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.953	-0.205	0.000
C2	0.000	0.961	0.000
C3	1.339	0.835	0.000
F4	-0.271	-1.413	0.000
H5	1.991	1.716	0.000
H6	1.811	-0.154	0.000
H7	-0.472	1.955	0.000
H8	-1.604	-0.174	0.896
H9	-1.604	-0.174	-0.896

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5064	2.5171	1.3867	3.5149	2.7643	2.2127	1.1074	1.1074
C2	1.5064		1.3453	2.3894	2.1287	2.1266	1.0995	2.1594	2.1594
C3	2.5171	1.3453		2.7645	1.0956	1.0951	2.1294	3.2373	3.2373
F4	1.3867	2.3894	2.7645		3.8600	2.4327	3.3730	2.0279	2.0279
H5	3.5149	2.1287	1.0956	3.8600		1.8780	2.4740	4.1583	4.1583
H6	2.7643	2.1266	1.0951	2.4327	1.8780		3.1073	3.5300	3.5300
H7	2.2127	1.0995	2.1294	3.3730	2.4740	3.1073		2.5716	2.5716
H8	1.1074	2.1594	3.2373	2.0279	4.1583	3.5300	2.5716		1.7910
H9	1.1074	2.1594	3.2373	2.0279	4.1583	3.5300	2.5716	1.7910

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

using model chemistry: QCISD/cc-pVDZ

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	123.839	C1	C2	H7	115.339
C2	C1	F4	111.289	C2	C1	H8	110.481
C2	C1	H9	110.481	C2	C3	H5	121.068
C2	C3	H6	120.908	C3	C2	H7	120.822
F4	C1	H8	108.276	F4	C1	H9	108.276
H5	C3	H6	118.024

	hartrees
Energy at 0K	-216.566963
Energy at 298.15K
HF Energy	-215.932009
Nuclear repulsion energy	113.367559

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3264	3131	12.19
2	A	3192	3063	6.02
3	A	3166	3037	8.93
4	A	3120	2993	33.50
5	A	3064	2940	40.73
6	A	1730	1660	0.37
7	A	1508	1447	1.02
8	A	1469	1410	22.70
9	A	1404	1347	18.83
10	A	1308	1255	0.12
11	A	1276	1224	3.19
12	A	1188	1139	3.54
13	A	1090	1046	105.14
14	A	1017	976	29.83
15	A	991	951	4.42
16	A	949	911	28.99
17	A	931	893	1.93
18	A	647	621	6.41
19	A	434	416	2.07
20	A	328	314	6.03
21	A	111	107	1.18

Atom	x (Å)	y (Å)	z (Å)
C1	-0.615	0.436	0.309
C2	0.644	-0.386	0.239
C3	1.820	0.093	-0.208
F4	-1.656	-0.227	-0.337
H5	2.726	-0.526	-0.214
H6	1.915	1.122	-0.580
H7	0.563	-1.420	0.600
H8	-0.924	0.594	1.359
H9	-0.471	1.421	-0.172

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5052	2.5135	1.3927	3.5155	2.7682	2.2179	1.1066	1.1054
C2	1.5052		1.3464	2.3766	2.1349	2.1349	1.0989	2.1616	2.1622
C3	2.5135	1.3464		3.4935	1.0960	1.0980	2.1269	3.2001	2.6487
F4	1.3927	2.3766	3.4935		4.3934	3.8253	2.6880	2.0221	2.0367
H5	3.5155	2.1349	1.0960	4.3934		1.8715	2.4781	4.1289	3.7425
H6	2.7682	2.1349	1.0980	3.8253	1.8715		3.1115	3.4783	2.4391
H7	2.2179	1.0989	2.1269	2.6880	2.4781	3.1115		2.6164	3.1205
H8	1.1066	2.1616	3.2001	2.0221	4.1289	3.4783	2.6164		1.7985
H9	1.1054	2.1622	2.6487	2.0367	3.7425	2.4391	3.1205	1.7985

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.539	C1	C2	H7	115.917
C2	C1	F4	110.126	C2	C1	H8	110.787
C2	C1	H9	110.910	C2	C3	H5	121.539
C2	C3	H6	121.380	C3	C2	H7	120.533
F4	C1	H8	107.452	F4	C1	H9	108.684
H5	C3	H6	117.081

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

using model chemistry: QCISD/cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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