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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS trans	¹A^'
1	2	yes	C1 gauche	¹A

	hartrees
Energy at 0K	-218.128744
Energy at 298.15K	-218.136596
HF Energy	-217.193157
Nuclear repulsion energy	128.314669

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3125	3125
2	A'	3054	3054
3	A'	3046	3046
4	A'	3039	3039
5	A'	1534	1534
6	A'	1521	1521
7	A'	1507	1507
8	A'	1440	1440
9	A'	1425	1425
10	A'	1342	1342
11	A'	1150	1150
12	A'	1083	1083
13	A'	1051	1051
14	A'	910	910
15	A'	455	455
16	A'	267	267
17	A"	3120	3120
18	A"	3101	3101
19	A"	3083	3083
20	A"	1516	1516
21	A"	1326	1326
22	A"	1282	1282
23	A"	1204	1204
24	A"	899	899
25	A"	765	765
26	A"	232	232
27	A"	132	132

	hartrees
Energy at 0K	-218.129100
Energy at 298.15K
HF Energy	-217.193174
Nuclear repulsion energy	130.708670

Atom	x (Å)	y (Å)	z (Å)
C1	0.792	0.510	0.302
C2	-0.592	0.657	-0.287
C3	-1.520	-0.483	0.119
F4	1.388	-0.654	-0.174
H5	1.440	1.343	0.023
H6	0.755	0.432	1.391
H7	-0.506	0.712	-1.375
H8	-0.995	1.617	0.051
H9	-2.513	-0.354	-0.312
H10	-1.125	-1.441	-0.221
H11	-1.627	-0.529	1.205

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

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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	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5113	2.5230	1.3913	1.0915	1.0932	2.1301	2.1173	3.4712	2.7851	2.7833
C2	1.5113		1.5247	2.3768	2.1676	2.1637	1.0932	1.0946	2.1710	2.1656	2.1683
C3	2.5230	1.5247		2.9267	3.4796	2.7624	2.1651	2.1658	1.0905	1.0901	1.0926
F4	1.3913	2.3768	2.9267		2.0074	2.0071	2.6255	3.2992	3.9147	2.6334	3.3168
H5	1.0915	2.1676	3.4796	2.0074		1.7813	2.4783	2.4513	4.3156	3.7939	3.7827
H6	1.0932	2.1637	2.7624	2.0071	1.7813		3.0532	2.5032	3.7681	3.1049	2.5747
H7	2.1301	1.0932	2.1651	2.6255	2.4783	3.0532		1.7583	2.5094	2.5203	3.0746
H8	2.1173	1.0946	2.1658	3.2992	2.4513	2.5032	1.7583		2.5140	3.0729	2.5171
H9	3.4712	2.1710	1.0905	3.9147	4.3156	3.7681	2.5094	2.5140		1.7656	1.7655
H10	2.7851	2.1656	1.0901	2.6334	3.7939	3.1049	2.5203	3.0729	1.7656		1.7653
H11	2.7833	2.1683	1.0926	3.3168	3.7827	2.5747	3.0746	2.5171	1.7655	1.7653

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	112.407	C1	C2	H7	108.682
C1	C2	H8	107.602	C2	C1	F4	109.873
C2	C1	H5	111.759	C2	C1	H6	111.339
C2	C3	H9	111.144	C2	C3	H10	110.739
C2	C3	H11	110.803	C3	C2	H7	110.511
C3	C2	H8	110.479	F4	C1	H5	107.286
F4	C1	H6	107.160	H5	C1	H6	109.236
H7	C2	H8	106.962	H9	C3	H10	108.134
H9	C3	H11	107.940	H10	C3	H11	107.957

All results from a given calculation for CH2FCH2CH3 (1-Fluoropropane)

using model chemistry: QCISD(T)=FULL/6-311+G(3df,2p)

States and conformations

Conformer 1 (CS trans)

Conformer 2 (C1 gauche)

All results from a given calculation for CH₂FCH₂CH₃ (1-Fluoropropane)