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	hartrees
Energy at 0K	-217.280034
Energy at 298.15K	-217.287761
HF Energy	-217.280034
Nuclear repulsion energy	128.370659

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3078	3032	13.86
2	A'	2988	2943	35.82
3	A'	2978	2934	12.70
4	A'	2955	2910	32.69
5	A'	1450	1428	14.17
6	A'	1439	1417	2.28
7	A'	1428	1407	0.97
8	A'	1363	1343	15.38
9	A'	1354	1333	12.15
10	A'	1268	1249	0.38
11	A'	1122	1105	1.21
12	A'	1070	1054	115.54
13	A'	1053	1037	9.36
14	A'	887	874	10.58
15	A'	447	440	6.79
16	A'	256	252	3.49
17	A"	3059	3014	37.28
18	A"	3036	2990	7.51
19	A"	3002	2957	16.52
20	A"	1435	1414	14.01
21	A"	1256	1237	0.33
22	A"	1211	1192	0.29
23	A"	1140	1122	0.56
24	A"	859	846	1.92
25	A"	745	734	3.49
26	A"	230	227	0.00
27	A"	122	120	3.37

Atom	x (Å)	y (Å)	z (Å)
C1	0.125	-0.766	0.000
C2	0.000	0.728	0.000
C3	-1.453	1.152	0.000
F4	1.460	-1.146	0.000
H5	-0.350	-1.207	0.899
H6	-0.350	-1.207	-0.899
H7	0.524	1.129	-0.887
H8	0.524	1.129	0.887
H9	-1.554	2.248	0.000
H10	-1.984	0.770	-0.890
H11	-1.984	0.770	0.890

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.4994	2.4833	1.3880	1.1082	1.1082	2.1297	2.1297	3.4506	2.7571	2.7571
C2	1.4994		1.5133	2.3759	2.1624	2.1624	1.1055	1.1055	2.1741	2.1751	2.1751
C3	2.4833	1.5133		3.7101	2.7545	2.7545	2.1672	2.1672	1.1016	1.1045	1.1045
F4	1.3880	2.3759	3.7101		2.0218	2.0218	2.6148	2.6148	4.5397	4.0408	4.0408
H5	1.1082	2.1624	2.7545	2.0218		1.7974	3.0674	2.4940	3.7681	3.1274	2.5653
H6	1.1082	2.1624	2.7545	2.0218	1.7974		2.4940	3.0674	3.7681	2.5653	3.1274
H7	2.1297	1.1055	2.1672	2.6148	3.0674	2.4940		1.7742	2.5221	2.5340	3.0951
H8	2.1297	1.1055	2.1672	2.6148	2.4940	3.0674	1.7742		2.5221	3.0951	2.5340
H9	3.4506	2.1741	1.1016	4.5397	3.7681	3.7681	2.5221	2.5221		1.7783	1.7783
H10	2.7571	2.1751	1.1045	4.0408	3.1274	2.5653	2.5340	3.0951	1.7783		1.7802
H11	2.7571	2.1751	1.1045	4.0408	2.5653	3.1274	3.0951	2.5340	1.7783	1.7802

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.030	C1	C2	H7	108.745
C1	C2	H8	108.745	C2	C1	F4	110.682
C2	C1	H5	111.158	C2	C1	H6	111.158
C2	C3	H9	111.521	C2	C3	H10	111.426
C2	C3	H11	111.426	C3	C2	H7	110.732
C3	C2	H8	110.732	F4	C1	H5	107.656
F4	C1	H6	107.656	H5	C1	H6	108.386
H7	C2	H8	106.728	H9	C3	H10	107.427
H9	C3	H11	107.427	H10	C3	H11	107.389

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

using model chemistry: LSDA/6-31+G**

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.112
2	C	-0.304
3	C	-0.595
4	F	-0.293
5	H	0.170
6	H	0.170
7	H	0.198
8	H	0.198
9	H	0.195
10	H	0.187
11	H	0.187

	x	y	z	Total
	-1.879	0.913	0.000	2.089
CHELPG
AIM
ESP

	x	y	z
x	6.141	-0.279	0.000
y	-0.279	5.959	0.000
z	0.000	0.000	5.376

<r²>	102.743
(<r²>)^1/2	10.136

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

using model chemistry: LSDA/6-31+G**

States and conformations

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