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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	-216.675405
Energy at 298.15K
HF Energy	-216.013466
Nuclear repulsion energy	117.489305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3368	3368	3.60
2	A'	3284	3284	5.02
3	A'	3268	3268	6.17
4	A'	3158	3158	33.11
5	A'	1811	1811	4.08
6	A'	1575	1575	2.73
7	A'	1522	1522	10.50
8	A'	1498	1498	12.47
9	A'	1376	1376	0.35
10	A'	1212	1212	68.57
11	A'	1069	1069	30.50
12	A'	954	954	1.53
13	A'	638	638	7.86
14	A'	277	277	2.30
15	A"	3199	3199	23.21
16	A"	1341	1341	0.12
17	A"	1111	1111	16.17
18	A"	1073	1073	8.27
19	A"	1028	1028	48.04
20	A"	594	594	10.05
21	A"	182	182	3.26

Atom	x (Å)	y (Å)	z (Å)
C1	-0.935	-0.214	0.000
C2	0.000	0.945	0.000
C3	1.314	0.850	0.000
F4	-0.265	-1.404	0.000
H5	1.929	1.729	0.000
H6	1.804	-0.104	0.000
H7	-0.479	1.909	0.000
H8	-1.571	-0.190	0.878
H9	-1.571	-0.190	-0.878

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4890	2.4881	1.3666	3.4614	2.7415	2.1718	1.0841	1.0841
C2	1.4890		1.3170	2.3640	2.0826	2.0866	1.0769	2.1272	2.1272
C3	2.4881	1.3170		2.7521	1.0730	1.0728	2.0818	3.1893	3.1893
F4	1.3666	2.3640	2.7521		3.8251	2.4433	3.3207	1.9883	1.9883
H5	3.4614	2.0826	1.0730	3.8251		1.8373	2.4146	4.0869	4.0869
H6	2.7415	2.0866	1.0728	2.4433	1.8373		3.0436	3.4881	3.4881
H7	2.1718	1.0769	2.0818	3.3207	2.4146	3.0436		2.5238	2.5238
H8	1.0841	2.1272	3.1893	1.9883	4.0869	3.4881	2.5238		1.7562
H9	1.0841	2.1272	3.1893	1.9883	4.0869	3.4881	2.5238	1.7562

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

using model chemistry: CID/Def2TZVPP

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	124.807	C1	C2	H7	114.694
C2	C1	F4	111.680	C2	C1	H8	110.532
C2	C1	H9	110.532	C2	C3	H5	120.902
C2	C3	H6	121.307	C3	C2	H7	120.499
F4	C1	H8	107.891	F4	C1	H9	107.891
H5	C3	H6	117.792

	hartrees
Energy at 0K	-216.675050
Energy at 298.15K
HF Energy	-216.013302
Nuclear repulsion energy	115.244489

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3351	3351	8.69
2	A	3286	3286	4.42
3	A	3259	3259	7.01
4	A	3224	3224	19.94
5	A	3170	3170	30.71
6	A	1809	1809	0.37
7	A	1581	1581	2.77
8	A	1537	1537	24.75
9	A	1469	1469	14.82
10	A	1376	1376	0.09
11	A	1341	1341	4.31
12	A	1240	1240	3.82
13	A	1141	1141	135.41
14	A	1089	1089	19.38
15	A	1042	1042	26.71
16	A	1032	1032	29.66
17	A	972	972	2.58
18	A	694	694	7.45
19	A	453	453	2.16
20	A	351	351	7.21
21	A	120	120	1.17

Atom	x (Å)	y (Å)	z (Å)
C1	-0.608	0.424	0.317
C2	0.642	-0.380	0.242
C3	1.785	0.096	-0.212
F4	-1.626	-0.222	-0.342
H5	2.677	-0.501	-0.225
H6	1.864	1.102	-0.583
H7	0.576	-1.392	0.602
H8	-0.926	0.554	1.344
H9	-0.473	1.396	-0.138

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4879	2.4719	1.3745	3.4548	2.7163	2.1862	1.0833	1.0819
C2	1.4879		1.3181	2.3482	2.0908	2.0902	1.0761	2.1321	2.1313
C3	2.4719	1.3181		3.4282	1.0734	1.0752	2.0824	3.1589	2.6062
F4	1.3745	2.3482	3.4282		4.3136	3.7407	2.6668	1.9842	1.9975
H5	3.4548	2.0908	1.0734	4.3136		1.8326	2.4268	4.0687	3.6778
H6	2.7163	2.0902	1.0752	3.7407	1.8326		3.0466	3.4347	2.3969
H7	2.1862	1.0761	2.0824	2.6668	2.4268	3.0466		2.5678	3.0694
H8	1.0833	2.1321	3.1589	1.9842	4.0687	3.4347	2.5678		1.7638
H9	1.0819	2.1313	2.6062	1.9975	3.6778	2.3969	3.0694	1.7638

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.393	C1	C2	H7	116.070
C2	C1	F4	110.178	C2	C1	H8	111.058
C2	C1	H9	111.078	C2	C3	H5	121.572
C2	C3	H6	121.368	C3	C2	H7	120.529
F4	C1	H8	107.070	F4	C1	H9	108.226
H5	C3	H6	117.060

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

using model chemistry: CID/Def2TZVPP

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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