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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	-216.946157
Energy at 298.15K
HF Energy	-216.019975
Nuclear repulsion energy	117.132883

Atom	x (Å)	y (Å)	z (Å)
C1	-0.940	-0.199	0.000
C2	0.000	0.949	0.000
C3	1.321	0.832	0.000
F4	-0.267	-1.404	0.000
H5	1.951	1.705	0.000
H6	1.790	-0.137	0.000
H7	-0.465	1.925	0.000
H8	-1.577	-0.175	0.882
H9	-1.577	-0.175	-0.882

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4841	2.4858	1.3807	3.4625	2.7308	2.1766	1.0882	1.0882
C2	1.4841		1.3263	2.3687	2.0927	2.0934	1.0812	2.1283	2.1283
C3	2.4858	1.3263		2.7435	1.0765	1.0767	2.0942	3.1928	3.1928
F4	1.3807	2.3687	2.7435		3.8200	2.4159	3.3354	2.0014	2.0014
H5	3.4625	2.0927	1.0765	3.8200		1.8495	2.4266	4.0944	4.0944
H6	2.7308	2.0934	1.0767	2.4159	1.8495		3.0557	3.4807	3.4807
H7	2.1766	1.0812	2.0942	3.3354	2.4266	3.0557		2.5348	2.5348
H8	1.0882	2.1283	3.1928	2.0014	4.0944	3.4807	2.5348		1.7641
H9	1.0882	2.1283	3.1928	2.0014	4.0944	3.4807	2.5348	1.7641

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	124.275	C1	C2	H7	115.189
C2	C1	F4	111.494	C2	C1	H8	110.720
C2	C1	H9	110.720	C2	C3	H5	120.777
C2	C3	H6	120.832	C3	C2	H7	120.536
F4	C1	H8	107.732	F4	C1	H9	107.732
H5	C3	H6	118.390

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

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	-216.945971
Energy at 298.15K
HF Energy	-216.019808
Nuclear repulsion energy	114.808810

Atom	x (Å)	y (Å)	z (Å)
C1	-0.601	0.416	0.339
C2	0.641	-0.386	0.253
C3	1.781	0.101	-0.224
F4	-1.625	-0.214	-0.361
H5	2.679	-0.492	-0.251
H6	1.839	1.113	-0.595
H7	0.588	-1.403	0.615
H8	-0.939	0.516	1.367
H9	-0.459	1.404	-0.091

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4811	2.4676	1.3918	3.4546	2.7037	2.1902	1.0870	1.0863
C2	1.4811		1.3278	2.3544	2.1024	2.0974	1.0804	2.1337	2.1284
C3	2.4676	1.3278		3.4234	1.0771	1.0792	2.0945	3.1781	2.5941
F4	1.3918	2.3544	3.4234		4.3152	3.7169	2.6950	1.9983	2.0127
H5	3.4546	2.1024	1.0771	4.3152		1.8441	2.4399	4.0899	3.6698
H6	2.7037	2.0974	1.0792	3.7169	1.8441		3.0586	3.4527	2.3700
H7	2.1902	1.0804	2.0945	2.6950	2.4399	3.0586		2.5650	3.0769
H8	1.0870	2.1337	3.1781	1.9983	4.0899	3.4527	2.5650		1.7732
H9	1.0863	2.1284	2.5941	2.0127	3.6698	2.3700	3.0769	1.7732

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	122.826	C1	C2	H7	116.664
C2	C1	F4	110.037	C2	C1	H8	111.451
C2	C1	H9	111.062	C2	C3	H5	121.547
C2	C3	H6	120.888	C3	C2	H7	120.504
F4	C1	H8	106.802	F4	C1	H9	107.984
H5	C3	H6	117.563

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

using model chemistry: MP2=FULL/aug-cc-pVQZ

States and conformations

Conformer 1 (CS cis)

Conformer 2 (C1 gauche)

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