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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	-216.647038
Energy at 298.15K
HF Energy	-215.946645
Nuclear repulsion energy	115.092351

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3256	3159
2	A'	3165	3070
3	A'	3151	3057
4	A'	3036	2946
5	A'	1685	1635
6	A'	1482	1437
7	A'	1438	1395
8	A'	1398	1356
9	A'	1294	1255
10	A'	1111	1078
11	A'	988	958
12	A'	904	877
13	A'	590	573
14	A'	257	250
15	A"	3085	2993
16	A"	1246	1208
17	A"	1027	997
18	A"	983	954
19	A"	926	898
20	A"	545	529
21	A"	167	162

Atom	x (Å)	y (Å)	z (Å)
C1	-0.960	-0.197	0.000
C2	0.000	0.964	0.000
C3	1.347	0.844	0.000
F4	-0.272	-1.427	0.000
H5	1.987	1.731	0.000
H6	1.827	-0.139	0.000
H7	-0.475	1.955	0.000
H8	-1.604	-0.183	0.899
H9	-1.604	-0.183	-0.899

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5068	2.5310	1.4095	3.5225	2.7881	2.2062	1.1055	1.1055
C2	1.5068		1.3520	2.4068	2.1304	2.1345	1.0991	2.1666	2.1666
C3	2.5310	1.3520		2.7892	1.0945	1.0944	2.1339	3.2505	3.2505
F4	1.4095	2.4068	2.7892		3.8837	2.4632	3.3885	2.0322	2.0322
H5	3.5225	2.1304	1.0945	3.8837		1.8773	2.4728	4.1673	4.1673
H6	2.7881	2.1345	1.0944	2.4632	1.8773		3.1124	3.5470	3.5470
H7	2.2062	1.0991	2.1339	3.3885	2.4728	3.1124		2.5789	2.5789
H8	1.1055	2.1666	3.2505	2.0322	4.1673	3.5470	2.5789		1.7977
H9	1.1055	2.1666	3.2505	2.0322	4.1673	3.5470	2.5789	1.7977

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

using model chemistry: QCISD(T)=FULL/aug-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	124.496	C1	C2	H7	114.795
C2	C1	F4	111.194	C2	C1	H8	111.142
C2	C1	H9	111.142	C2	C3	H5	120.747
C2	C3	H6	121.146	C3	C2	H7	120.709
F4	C1	H8	107.196	F4	C1	H9	107.196
H5	C3	H6	118.107

	hartrees
Energy at 0K	-216.647103
Energy at 298.15K
HF Energy	-215.946552
Nuclear repulsion energy	112.842831

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3238	3141
2	A	3173	3078
3	A	3139	3045
4	A	3110	3017
5	A	3049	2958
6	A	1683	1633
7	A	1488	1443
8	A	1449	1405
9	A	1368	1327
10	A	1297	1258
11	A	1246	1209
12	A	1172	1137
13	A	1017	987
14	A	989	960
15	A	971	942
16	A	937	909
17	A	916	889
18	A	641	622
19	A	423	410
20	A	331	321
21	A	111	107

Atom	x (Å)	y (Å)	z (Å)
C1	-0.611	0.427	0.348
C2	0.649	-0.390	0.261
C3	1.811	0.101	-0.229
F4	-1.650	-0.220	-0.371
H5	2.723	-0.504	-0.255
H6	1.877	1.127	-0.612
H7	0.592	-1.421	0.635
H8	-0.966	0.524	1.389
H9	-0.475	1.428	-0.096

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5043	2.5109	1.4193	3.5134	2.7571	2.2230	1.1045	1.1038
C2	1.5043		1.3535	2.3907	2.1399	2.1383	1.0978	2.1720	2.1677
C3	2.5109	1.3535		3.4790	1.0950	1.0970	2.1332	3.2419	2.6469
F4	1.4193	2.3907	3.4790		4.3838	3.7831	2.7350	2.0294	2.0425
H5	3.5134	2.1399	1.0950	4.3838		1.8724	2.4846	4.1675	3.7402
H6	2.7571	2.1383	1.0970	3.7831	1.8724		3.1144	3.5288	2.4270
H7	2.2230	1.0978	2.1332	2.7350	2.4846	3.1144		2.6032	3.1288
H8	1.1045	2.1720	3.2419	2.0294	4.1675	3.5288	2.6032		1.8065
H9	1.1038	2.1677	2.6469	2.0425	3.7402	2.4270	3.1288	1.8065

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.870	C1	C2	H7	116.501
C2	C1	F4	109.683	C2	C1	H8	111.813
C2	C1	H9	111.511	C2	C3	H5	121.486
C2	C3	H6	121.174	C3	C2	H7	120.622
F4	C1	H8	106.383	F4	C1	H9	107.441
H5	C3	H6	117.340

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

using model chemistry: QCISD(T)=FULL/aug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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