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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	-216.627321
Energy at 298.15K
HF Energy	-215.948687
Nuclear repulsion energy	115.453036

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3274	3274	5.62
2	A'	3187	3187	7.25
3	A'	3171	3171	8.02
4	A'	3056	3056	34.54
5	A'	1722	1722	3.26
6	A'	1496	1496	1.50
7	A'	1454	1454	7.58
8	A'	1418	1418	12.03
9	A'	1312	1312	0.35
10	A'	1136	1136	54.97
11	A'	1007	1007	33.28
12	A'	919	919	4.20
13	A'	602	602	7.77
14	A'	263	263	2.59
15	A"	3103	3103	21.06
16	A"	1264	1264	0.02
17	A"	1045	1045	13.86
18	A"	1006	1006	9.90
19	A"	965	965	38.01
20	A"	560	560	9.70
21	A"	166	166	3.20

Atom	x (Å)	y (Å)	z (Å)
C1	-0.955	-0.203	0.000
C2	0.000	0.960	0.000
C3	1.341	0.849	0.000
F4	-0.272	-1.425	0.000
H5	1.976	1.737	0.000
H6	1.829	-0.128	0.000
H7	-0.478	1.946	0.000
H8	-1.599	-0.185	0.896
H9	-1.599	-0.185	-0.896

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5050	2.5257	1.4003	3.5149	2.7859	2.2014	1.1032	1.1032
C2	1.5050		1.3458	2.4002	2.1230	2.1288	1.0960	2.1614	2.1614
C3	2.5257	1.3458		2.7870	1.0921	1.0920	2.1249	3.2427	3.2427
F4	1.4003	2.4002	2.7870		3.8791	2.4688	3.3773	2.0248	2.0248
H5	3.5149	2.1230	1.0921	3.8791		1.8714	2.4627	4.1565	4.1565
H6	2.7859	2.1288	1.0920	2.4688	1.8714		3.1031	3.5439	3.5439
H7	2.2014	1.0960	2.1249	3.3773	2.4627	3.1031		2.5697	2.5697
H8	1.1032	2.1614	3.2427	2.0248	4.1565	3.5439	2.5697		1.7917
H9	1.1032	2.1614	3.2427	2.0248	4.1565	3.5439	2.5697	1.7917

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

using model chemistry: CCSD=FULL/daug-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	124.645	C1	C2	H7	114.724
C2	C1	F4	111.359	C2	C1	H8	110.992
C2	C1	H9	110.992	C2	C3	H5	120.755
C2	C3	H6	121.325	C3	C2	H7	120.630
F4	C1	H8	107.367	F4	C1	H9	107.367
H5	C3	H6	117.920

	hartrees
Energy at 0K	-216.627391
Energy at 298.15K
HF Energy	-215.948657
Nuclear repulsion energy	113.227425

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3257	3257	11.74
2	A	3194	3194	5.86
3	A	3160	3160	8.16
4	A	3128	3128	18.93
5	A	3069	3069	30.38
6	A	1718	1718	0.24
7	A	1502	1502	4.12
8	A	1465	1465	14.51
9	A	1388	1388	15.25
10	A	1315	1315	0.06
11	A	1265	1265	3.97
12	A	1186	1186	3.99
13	A	1048	1048	112.25
14	A	1019	1019	36.85
15	A	985	985	2.99
16	A	972	972	41.85
17	A	926	926	2.75
18	A	655	655	6.59
19	A	429	429	1.83
20	A	337	337	7.54
21	A	114	114	1.21

Atom	x (Å)	y (Å)	z (Å)
C1	-0.612	0.425	0.344
C2	0.649	-0.388	0.259
C3	1.806	0.101	-0.226
F4	-1.645	-0.220	-0.368
H5	2.716	-0.503	-0.252
H6	1.876	1.124	-0.608
H7	0.590	-1.417	0.630
H8	-0.962	0.524	1.384
H9	-0.477	1.425	-0.097

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5028	2.5057	1.4102	3.5061	2.7541	2.2178	1.1020	1.1011
C2	1.5028		1.3471	2.3837	2.1325	2.1321	1.0949	2.1667	2.1637
C3	2.5057	1.3471		3.4690	1.0924	1.0945	2.1252	3.2306	2.6424
F4	1.4102	2.3837	3.4690		4.3719	3.7762	2.7247	2.0219	2.0349
H5	3.5061	2.1325	1.0924	4.3719		1.8660	2.4765	4.1546	3.7332
H6	2.7541	2.1321	1.0945	3.7762	1.8660		3.1055	3.5191	2.4263
H7	2.2178	1.0949	2.1252	2.7247	2.4765	3.1055		2.5970	3.1211
H8	1.1020	2.1667	3.2306	2.0219	4.1546	3.5191	2.5970		1.8002
H9	1.1011	2.1637	2.6424	2.0349	3.7332	2.4263	3.1211	1.8002

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.000	C1	C2	H7	116.361
C2	C1	F4	109.789	C2	C1	H8	111.641
C2	C1	H9	111.462	C2	C3	H5	121.540
C2	C3	H6	121.327	C3	C2	H7	120.633
F4	C1	H8	106.543	F4	C1	H9	107.617
H5	C3	H6	117.132

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

using model chemistry: CCSD=FULL/daug-cc-pVDZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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