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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	-216.779376
Energy at 298.15K
HF Energy	-216.003091
Nuclear repulsion energy	116.743827

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3275	3082	4.57
2	A'	3192	3005	5.76
3	A'	3177	2990	7.54
4	A'	3062	2882	34.56
5	A'	1737	1635	3.21
6	A'	1528	1438	2.02
7	A'	1471	1385	8.74
8	A'	1449	1364	10.87
9	A'	1328	1250	0.34
10	A'	1168	1100	58.12
11	A'	1031	970	27.60
12	A'	928	874	1.61
13	A'	616	580	6.74
14	A'	271	255	2.32
15	A"	3102	2919	25.91
16	A"	1296	1220	0.11
17	A"	1067	1005	13.76
18	A"	1028	968	11.50
19	A"	968	911	39.36
20	A"	569	536	9.18
21	A"	175	165	2.79

Atom	x (Å)	y (Å)	z (Å)
C1	-0.944	-0.208	0.000
C2	0.000	0.952	0.000
C3	1.325	0.843	0.000
F4	-0.267	-1.409	0.000
H5	1.954	1.721	0.000
H6	1.805	-0.124	0.000
H7	-0.474	1.927	0.000
H8	-1.584	-0.182	0.884
H9	-1.584	-0.182	-0.884

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4959	2.5011	1.3781	3.4819	2.7506	2.1867	1.0920	1.0920
C2	1.4959		1.3298	2.3759	2.1002	2.1018	1.0841	2.1397	2.1397
C3	2.5011	1.3298		2.7582	1.0802	1.0800	2.1003	3.2090	3.2090
F4	1.3781	2.3759	2.7582		3.8384	2.4383	3.3424	2.0050	2.0050
H5	3.4819	2.1002	1.0802	3.8384		1.8518	2.4365	4.1140	4.1140
H6	2.7506	2.1018	1.0800	2.4383	1.8518		3.0663	3.5032	3.5032
H7	2.1867	1.0841	2.1003	3.3424	2.4365	3.0663		2.5427	2.5427
H8	1.0920	2.1397	3.2090	2.0050	4.1140	3.5032	2.5427		1.7689
H9	1.0920	2.1397	3.2090	2.0050	4.1140	3.5032	2.5427	1.7689

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

using model chemistry: CCSD/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	124.434	C1	C2	H7	114.962
C2	C1	F4	111.460	C2	C1	H8	110.575
C2	C1	H9	110.575	C2	C3	H5	120.908
C2	C3	H6	121.083	C3	C2	H7	120.604
F4	C1	H8	107.967	F4	C1	H9	107.967
H5	C3	H6	118.009

	hartrees
Energy at 0K	-216.778737
Energy at 298.15K
HF Energy	-216.002688
Nuclear repulsion energy	114.452914

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3256	3065	10.44
2	A	3194	3006	4.91
3	A	3166	2980	7.91
4	A	3124	2940	22.35
5	A	3072	2891	32.29
6	A	1735	1633	0.40
7	A	1533	1443	2.05
8	A	1487	1399	21.18
9	A	1422	1338	12.35
10	A	1328	1250	0.08
11	A	1298	1221	3.62
12	A	1201	1131	3.62
13	A	1101	1036	115.53
14	A	1036	976	26.36
15	A	1004	945	3.15
16	A	976	919	40.84
17	A	941	885	2.08
18	A	664	625	6.80
19	A	439	413	2.08
20	A	338	318	6.50
21	A	115	108	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.609	0.426	0.319
C2	0.644	-0.385	0.244
C3	1.797	0.096	-0.213
F4	-1.638	-0.222	-0.345
H5	2.695	-0.505	-0.228
H6	1.875	1.111	-0.584
H7	0.575	-1.404	0.603
H8	-0.928	0.560	1.354
H9	-0.468	1.405	-0.140

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4945	2.4871	1.3850	3.4768	2.7308	2.1985	1.0911	1.0900
C2	1.4945		1.3309	2.3619	2.1086	2.1064	1.0833	2.1439	2.1408
C3	2.4871	1.3309		3.4525	1.0807	1.0826	2.1006	3.1781	2.6168
F4	1.3850	2.3619	3.4525		4.3442	3.7650	2.6822	2.0004	2.0139
H5	3.4768	2.1086	1.0807	4.3442		1.8463	2.4486	4.0945	3.6957
H6	2.7308	2.1064	1.0826	3.7650	1.8463		3.0699	3.4519	2.4026
H7	2.1985	1.0833	2.1006	2.6822	2.4486	3.0699		2.5848	3.0868
H8	1.0911	2.1439	3.1781	2.0004	4.0945	3.4519	2.5848		1.7767
H9	1.0900	2.1408	2.6168	2.0139	3.6957	2.4026	3.0868	1.7767

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.246	C1	C2	H7	116.142
C2	C1	F4	110.163	C2	C1	H8	111.064
C2	C1	H9	110.891	C2	C3	H5	121.596
C2	C3	H6	121.221	C3	C2	H7	120.603
F4	C1	H8	107.180	F4	C1	H9	108.337
H5	C3	H6	117.183

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

using model chemistry: CCSD/cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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