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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	-216.827557
Energy at 298.15K
HF Energy	-216.005184
Nuclear repulsion energy	116.274461

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3247	3139
2	A'	3161	3056
3	A'	3147	3042
4	A'	3034	2933
5	A'	1692	1636
6	A'	1510	1460
7	A'	1447	1399
8	A'	1418	1371
9	A'	1306	1262
10	A'	1132	1095
11	A'	1005	971
12	A'	913	882
13	A'	603	583
14	A'	267	258
15	A"	3075	2973
16	A"	1269	1227
17	A"	1045	1011
18	A"	1004	970
19	A"	937	906
20	A"	552	534
21	A"	174	168

Atom	x (Å)	y (Å)	z (Å)
C1	-0.950	-0.202	0.000
C2	0.000	0.957	0.000
C3	1.332	0.840	0.000
F4	-0.268	-1.413	0.000
H5	1.966	1.718	0.000
H6	1.806	-0.134	0.000
H7	-0.472	1.936	0.000
H8	-1.589	-0.182	0.889
H9	-1.589	-0.182	-0.889

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4980	2.5082	1.3898	3.4905	2.7561	2.1903	1.0947	1.0947
C2	1.4980		1.3370	2.3851	2.1078	2.1093	1.0869	2.1471	2.1471
C3	2.5082	1.3370		2.7638	1.0826	1.0829	2.1107	3.2193	3.2193
F4	1.3898	2.3851	2.7638		3.8463	2.4369	3.3552	2.0123	2.0123
H5	3.4905	2.1078	1.0826	3.8463		1.8585	2.4474	4.1269	4.1269
H6	2.7561	2.1093	1.0829	2.4369	1.8585		3.0775	3.5091	3.5091
H7	2.1903	1.0869	2.1107	3.3552	2.4474	3.0775		2.5535	2.5535
H8	1.0947	2.1471	3.2193	2.0123	4.1269	3.5091	2.5535		1.7772
H9	1.0947	2.1471	3.2193	2.0123	4.1269	3.5091	2.5535	1.7772

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

using model chemistry: QCISD(T)/aug-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	124.335	C1	C2	H7	114.913
C2	C1	F4	111.309	C2	C1	H8	110.851
C2	C1	H9	110.851	C2	C3	H5	120.822
C2	C3	H6	120.946	C3	C2	H7	120.753
F4	C1	H8	107.584	F4	C1	H9	107.584
H5	C3	H6	118.232

	hartrees
Energy at 0K	-216.827355
Energy at 298.15K
HF Energy	-216.005076
Nuclear repulsion energy	113.970440

Atom	x (Å)	y (Å)	z (Å)
C1	-0.608	0.423	0.336
C2	0.646	-0.388	0.252
C3	1.798	0.100	-0.222
F4	-1.639	-0.218	-0.359
H5	2.701	-0.498	-0.244
H6	1.863	1.117	-0.596
H7	0.585	-1.410	0.617
H8	-0.947	0.532	1.370
H9	-0.468	1.412	-0.109

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4958	2.4907	1.3992	3.4832	2.7306	2.2048	1.0937	1.0929
C2	1.4958		1.3383	2.3710	2.1170	2.1138	1.0861	2.1524	2.1474
C3	2.4907	1.3383		3.4538	1.0832	1.0854	2.1106	3.2023	2.6205
F4	1.3992	2.3710	3.4538		4.3498	3.7550	2.7049	2.0087	2.0224
H5	3.4832	2.1170	1.0832	4.3498		1.8530	2.4596	4.1195	3.7022
H6	2.7306	2.1138	1.0854	3.7550	1.8530		3.0805	3.4790	2.3997
H7	2.2048	1.0861	2.1106	2.7049	2.4596	3.0805		2.5853	3.0976
H8	1.0937	2.1524	3.2023	2.0087	4.1195	3.4790	2.5853		1.7860
H9	1.0929	2.1474	2.6205	2.0224	3.7022	2.3997	3.0976	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.905	C1	C2	H7	116.391
C2	C1	F4	109.921	C2	C1	H8	111.497
C2	C1	H9	111.146	C2	C3	H5	121.549
C2	C3	H6	121.055	C3	C2	H7	120.696
F4	C1	H8	106.723	F4	C1	H9	107.863
H5	C3	H6	117.395

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

using model chemistry: QCISD(T)/aug-cc-pVTZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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