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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	-216.693020
Energy at 298.15K
HF Energy	-215.936858
Nuclear repulsion energy	117.137566

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3314	3121	3.83
2	A'	3230	3042	5.28
3	A'	3214	3026	5.43
4	A'	3079	2899	34.17
5	A'	1747	1645	2.26
6	A'	1548	1457	1.79
7	A'	1480	1394	13.97
8	A'	1462	1376	8.25
9	A'	1334	1256	0.34
10	A'	1187	1117	52.42
11	A'	1039	979	22.78
12	A'	938	883	1.35
13	A'	617	581	5.18
14	A'	278	262	2.23
15	A"	3118	2936	31.57
16	A"	1315	1239	0.16
17	A"	1077	1014	10.79
18	A"	1041	980	9.78
19	A"	971	914	32.62
20	A"	572	538	6.99
21	A"	180	169	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.943	-0.208	0.000
C2	0.000	0.952	0.000
C3	1.322	0.829	0.000
F4	-0.265	-1.397	0.000
H5	1.968	1.696	0.000
H6	1.792	-0.143	0.000
H7	-0.473	1.928	0.000
H8	-1.588	-0.176	0.883
H9	-1.588	-0.176	-0.883

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4942	2.4908	1.3686	3.4778	2.7354	2.1864	1.0941	1.0941
C2	1.4942		1.3278	2.3638	2.1041	2.1003	1.0845	2.1382	2.1382
C3	2.4908	1.3278		2.7344	1.0807	1.0804	2.1043	3.2028	3.2028
F4	1.3686	2.3638	2.7344		3.8149	2.4094	3.3312	2.0050	2.0050
H5	3.4778	2.1041	1.0807	3.8149		1.8475	2.4520	4.1142	4.1142
H6	2.7354	2.1003	1.0804	2.4094	1.8475		3.0691	3.4935	3.4935
H7	2.1864	1.0845	2.1043	3.3312	2.4520	3.0691		2.5392	2.5392
H8	1.0941	2.1382	3.2028	2.0050	4.1142	3.4935	2.5392		1.7659
H9	1.0941	2.1382	3.2028	2.0050	4.1142	3.4935	2.5392	1.7659

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

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	123.819	C1	C2	H7	115.043
C2	C1	F4	111.238	C2	C1	H8	110.450
C2	C1	H9	110.450	C2	C3	H5	121.425
C2	C3	H6	121.078	C3	C2	H7	121.137
F4	C1	H8	108.494	F4	C1	H9	108.494
H5	C3	H6	117.497

	hartrees
Energy at 0K	-216.691405
Energy at 298.15K
HF Energy	-215.935922
Nuclear repulsion energy	114.682305

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3295	3102	8.59
2	A	3227	3039	4.11
3	A	3205	3017	6.07
4	A	3142	2958	26.83
5	A	3089	2909	32.33
6	A	1746	1644	0.34
7	A	1552	1461	1.07
8	A	1498	1410	22.48
9	A	1436	1352	13.64
10	A	1336	1258	0.16
11	A	1314	1238	3.35
12	A	1210	1139	2.98
13	A	1128	1062	97.85
14	A	1048	987	21.02
15	A	1013	954	2.60
16	A	979	922	33.39
17	A	947	891	2.33
18	A	666	627	5.71
19	A	441	415	1.76
20	A	332	312	5.83
21	A	112	106	1.00

Atom	x (Å)	y (Å)	z (Å)
C1	-0.613	0.433	0.305
C2	0.639	-0.378	0.242
C3	1.799	0.090	-0.208
F4	-1.634	-0.229	-0.335
H5	2.694	-0.516	-0.213
H6	1.894	1.101	-0.583
H7	0.556	-1.395	0.608
H8	-0.919	0.595	1.342
H9	-0.471	1.406	-0.171

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4937	2.4897	1.3751	3.4798	2.7426	2.1916	1.0933	1.0919
C2	1.4937		1.3288	2.3505	2.1093	2.1080	1.0842	2.1416	2.1415
C3	2.4897	1.3288		3.4503	1.0812	1.0830	2.1011	3.1694	2.6242
F4	1.3751	2.3505	3.4503		4.3398	3.7791	2.6551	2.0007	2.0131
H5	3.4798	2.1093	1.0812	4.3398		1.8418	2.4532	4.0879	3.7035
H6	2.7426	2.1080	1.0830	3.7791	1.8418		3.0726	3.4464	2.4204
H7	2.1916	1.0842	2.1011	2.6551	2.4532	3.0726		2.5841	3.0835
H8	1.0933	2.1416	3.1694	2.0007	4.0879	3.4464	2.5841		1.7736
H9	1.0919	2.1415	2.6242	2.0131	3.7035	2.4204	3.0835	1.7736

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.690	C1	C2	H7	115.545
C2	C1	F4	109.971	C2	C1	H8	110.802
C2	C1	H9	110.884	C2	C3	H5	121.812
C2	C3	H6	121.535	C3	C2	H7	120.758
F4	C1	H8	107.749	F4	C1	H9	108.833
H5	C3	H6	116.653

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

using model chemistry: CCSD=FULL/6-31G(2df,p)

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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