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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	-216.666745
Energy at 298.15K
HF Energy	-215.936469
Nuclear repulsion energy	116.831226

Atom	x (Å)	y (Å)	z (Å)
C1	-0.947	-0.207	0.000
C2	0.000	0.956	0.000
C3	1.325	0.829	0.000
F4	-0.265	-1.399	0.000
H5	1.975	1.694	0.000
H6	1.792	-0.148	0.000
H7	-0.471	1.935	0.000
H8	-1.592	-0.179	0.885
H9	-1.592	-0.179	-0.885

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.5000	2.4970	1.3734	3.4862	2.7390	2.1948	1.0963	1.0963
C2	1.5000		1.3314	2.3703	2.1086	2.1047	1.0864	2.1467	2.1467
C3	2.4970	1.3314		2.7369	1.0827	1.0823	2.1098	3.2113	3.2113
F4	1.3734	2.3703	2.7369		3.8193	2.4069	3.3410	2.0091	2.0091
H5	3.4862	2.1086	1.0827	3.8193		1.8517	2.4579	4.1257	4.1257
H6	2.7390	2.1047	1.0823	2.4069	1.8517		3.0757	3.4981	3.4981
H7	2.1948	1.0864	2.1098	3.3410	2.4579	3.0757		2.5518	2.5518
H8	1.0963	2.1467	3.2113	2.0091	4.1257	3.4981	2.5518		1.7709
H9	1.0963	2.1467	3.2113	2.0091	4.1257	3.4981	2.5518	1.7709

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.630	C1	C2	H7	115.180
C2	C1	F4	111.083	C2	C1	H8	110.593
C2	C1	H9	110.593	C2	C3	H5	121.381
C2	C3	H6	121.028	C3	C2	H7	121.190
F4	C1	H8	108.359	F4	C1	H9	108.359
H5	C3	H6	117.592

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

using model chemistry: QCISD/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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-216.665194
Energy at 298.15K
HF Energy	-215.935551
Nuclear repulsion energy	114.369784

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3281	3108	9.08
2	A	3215	3046	4.36
3	A	3190	3023	5.90
4	A	3130	2965	27.51
5	A	3077	2915	32.92
6	A	1735	1644	0.32
7	A	1543	1462	0.87
8	A	1490	1412	22.23
9	A	1429	1354	13.52
10	A	1330	1260	0.11
11	A	1300	1231	3.25
12	A	1202	1138	2.80
13	A	1112	1054	98.52
14	A	1044	989	21.47
15	A	1004	951	2.94
16	A	977	925	32.57
17	A	939	890	2.39
18	A	661	626	5.50
19	A	438	415	1.69
20	A	329	311	5.93
21	A	112	106	1.01

Atom	x (Å)	y (Å)	z (Å)
C1	-0.614	0.436	0.305
C2	0.641	-0.380	0.242
C3	1.804	0.090	-0.208
F4	-1.639	-0.230	-0.335
H5	2.701	-0.517	-0.214
H6	1.898	1.104	-0.583
H7	0.558	-1.399	0.609
H8	-0.923	0.601	1.343
H9	-0.472	1.408	-0.176

	C1	C2	C3	F4	H5	H6	H7	H8	H9
C1		1.4987	2.4957	1.3797	3.4880	2.7469	2.1986	1.0955	1.0941
C2	1.4987		1.3324	2.3569	2.1139	2.1126	1.0861	2.1496	2.1480
C3	2.4957	1.3324		3.4598	1.0831	1.0850	2.1064	3.1784	2.6304
F4	1.3797	2.3569	3.4598		4.3509	3.7884	2.6613	2.0045	2.0178
H5	3.4880	2.1139	1.0831	4.3509		1.8458	2.4591	4.0995	3.7116
H6	2.7469	2.1126	1.0850	3.7884	1.8458		3.0792	3.4530	2.4243
H7	2.1986	1.0861	2.1064	2.6613	2.4591	3.0792		2.5947	3.0919
H8	1.0955	2.1496	3.1784	2.0045	4.0995	3.4530	2.5947		1.7787
H9	1.0941	2.1480	2.6304	2.0178	3.7116	2.4243	3.0919	1.7787

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	123.555	C1	C2	H7	115.635
C2	C1	F4	109.864	C2	C1	H8	110.960
C2	C1	H9	110.918	C2	C3	H5	121.785
C2	C3	H6	121.501	C3	C2	H7	120.802
F4	C1	H8	107.603	F4	C1	H9	108.755
H5	C3	H6	116.714

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

using model chemistry: QCISD/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)