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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	-216.628304
Energy at 298.15K
HF Energy	-215.967769
Nuclear repulsion energy	115.929918

Atom	x (Å)	y (Å)	z (Å)
C1	-0.951	-0.205	0.000
C2	0.000	0.960	0.000
C3	1.337	0.840	0.000
F4	-0.273	-1.416	0.000
H5	1.981	1.718	0.000
H6	1.817	-0.136	0.000
H7	-0.472	1.946	0.000
H8	-1.594	-0.181	0.892
H9	-1.594	-0.181	-0.892

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5041	2.5160	1.3882	3.5065	2.7692	2.2039	1.0998	1.0998
C2	1.5041		1.3426	2.3915	2.1210	2.1220	1.0935	2.1541	2.1541
C3	2.5160	1.3426		2.7715	1.0884	1.0878	2.1208	3.2298	3.2298
F4	1.3882	2.3915	2.7715		3.8599	2.4502	3.3681	2.0163	2.0163
H5	3.5065	2.1210	1.0884	3.8599		1.8612	2.4639	4.1453	4.1453
H6	2.7692	2.1220	1.0878	2.4502	1.8612		3.0947	3.5258	3.5258
H7	2.2039	1.0935	2.1208	3.3681	2.4639	3.0947		2.5656	2.5656
H8	1.0998	2.1541	3.2298	2.0163	4.1453	3.5258	2.5656		1.7848
H9	1.0998	2.1541	3.2298	2.0163	4.1453	3.5258	2.5656	1.7848

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.117	C1	C2	H7	115.173
C2	C1	F4	111.487	C2	C1	H8	110.673
C2	C1	H9	110.673	C2	C3	H5	121.137
C2	C3	H6	121.287	C3	C2	H7	120.710
F4	C1	H8	107.707	F4	C1	H9	107.707
H5	C3	H6	117.577

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

using model chemistry: QCISD(T)/6-311G*

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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-216.627277
Energy at 298.15K
HF Energy	-215.966925
Nuclear repulsion energy	113.601124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A	3215	3096
2	A	3148	3031
3	A	3124	3008
4	A	3090	2975
5	A	3035	2922
6	A	1694	1631
7	A	1534	1476
8	A	1475	1420
9	A	1411	1359
10	A	1311	1262
11	A	1283	1236
12	A	1191	1146
13	A	1069	1029
14	A	1000	963
15	A	985	948
16	A	933	899
17	A	908	874
18	A	638	614
19	A	435	419
20	A	331	318
21	A	107	103

Atom	x (Å)	y (Å)	z (Å)
C1	-0.611	0.438	0.310
C2	0.643	-0.384	0.243
C3	1.816	0.091	-0.209
F4	-1.653	-0.228	-0.337
H5	2.716	-0.521	-0.218
H6	1.913	1.112	-0.583
H7	0.560	-1.412	0.603
H8	-0.928	0.595	1.351
H9	-0.473	1.412	-0.179

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5015	2.5065	1.3958	3.5031	2.7610	2.2094	1.0990	1.0979
C2	1.5015		1.3440	2.3735	2.1280	2.1289	1.0924	2.1577	2.1562
C3	2.5065	1.3440		3.4864	1.0887	1.0909	2.1210	3.1965	2.6430
F4	1.3958	2.3735	3.4864		4.3808	3.8177	2.6799	2.0130	2.0266
H5	3.5031	2.1280	1.0887	4.3808		1.8560	2.4734	4.1216	3.7296
H6	2.7610	2.1289	1.0909	3.8177	1.8560		3.0996	3.4751	2.4388
H7	2.2094	1.0924	2.1210	2.6799	2.4734	3.0996		2.6083	3.1068
H8	1.0990	2.1577	3.1965	2.0130	4.1216	3.4751	2.6083		1.7922
H9	1.0979	2.1562	2.6430	2.0266	3.7296	2.4388	3.1068	1.7922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.392	C1	C2	H7	115.908
C2	C1	F4	109.953	C2	C1	H8	111.192
C2	C1	H9	111.139	C2	C3	H5	121.671
C2	C3	H6	121.580	C3	C2	H7	120.693
F4	C1	H8	106.978	F4	C1	H9	108.120
H5	C3	H6	116.749

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

using model chemistry: QCISD(T)/6-311G*

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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