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	hartrees
Energy at 0K	-217.794831
Energy at 298.15K	-217.802719
HF Energy	-217.126708
Nuclear repulsion energy	127.708470

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3184	2994	24.56
2	A'	3104	2919	25.82
3	A'	3090	2905	47.77
4	A'	3086	2902	12.21
5	A'	1532	1440	2.11
6	A'	1516	1425	5.66
7	A'	1500	1410	0.42
8	A'	1463	1376	17.19
9	A'	1428	1342	2.64
10	A'	1344	1264	2.73
11	A'	1157	1088	4.27
12	A'	1131	1063	91.63
13	A'	1077	1012	7.39
14	A'	915	861	7.24
15	A'	458	430	5.94
16	A'	268	252	3.29
17	A"	3174	2984	70.86
18	A"	3154	2966	9.45
19	A"	3134	2947	14.38
20	A"	1506	1416	6.45
21	A"	1329	1250	0.00
22	A"	1286	1209	0.89
23	A"	1209	1136	2.02
24	A"	899	845	1.82
25	A"	772	726	1.08
26	A"	241	227	0.00
27	A"	135	127	3.07

Atom	x (Å)	y (Å)	z (Å)
C1	0.132	-0.786	0.000
C2	0.000	0.729	0.000
C3	-1.467	1.170	0.000
F4	1.467	-1.150	0.000
H5	-0.346	-1.222	0.895
H6	-0.346	-1.222	-0.895
H7	0.522	1.127	-0.887
H8	0.522	1.127	0.887
H9	-1.550	2.268	0.000
H10	-1.997	0.793	-0.891
H11	-1.997	0.793	0.891

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5205	2.5265	1.3841	1.1044	1.1044	2.1438	2.1438	3.4863	2.7967	2.7967
C2	1.5205		1.5322	2.3835	2.1742	2.1742	1.1034	1.1034	2.1843	2.1881	2.1881
C3	2.5265	1.5322		3.7407	2.7898	2.7898	2.1788	2.1788	1.1009	1.1034	1.1034
F4	1.3841	2.3835	3.7407		2.0232	2.0232	2.6190	2.6190	4.5588	4.0709	4.0709
H5	1.1044	2.1742	2.7898	2.0232		1.7905	3.0733	2.5039	3.7990	3.1594	2.6057
H6	1.1044	2.1742	2.7898	2.0232	1.7905		2.5039	3.0733	3.7990	2.6057	3.1594
H7	2.1438	1.1034	2.1788	2.6190	3.0733	2.5039		1.7737	2.5266	2.5416	3.1019
H8	2.1438	1.1034	2.1788	2.6190	2.5039	3.0733	1.7737		2.5266	3.1019	2.5416
H9	3.4863	2.1843	1.1009	4.5588	3.7990	3.7990	2.5266	2.5266		1.7803	1.7803
H10	2.7967	2.1881	1.1034	4.0709	3.1594	2.6057	2.5416	3.1019	1.7803		1.7827
H11	2.7967	2.1881	1.1034	4.0709	2.6057	3.1594	3.1019	2.5416	1.7803	1.7827

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.713	C1	C2	H7	108.540
C1	C2	H8	108.540	C2	C1	F4	110.205
C2	C1	H5	110.858	C2	C1	H6	110.858
C2	C3	H9	111.045	C2	C3	H10	111.199
C2	C3	H11	111.199	C3	C2	H7	110.460
C3	C2	H8	110.460	F4	C1	H5	108.260
F4	C1	H6	108.260	H5	C1	H6	108.311
H7	C2	H8	106.980	H9	C3	H10	107.733
H9	C3	H11	107.733	H10	C3	H11	107.766

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

using model chemistry: MP3=FULL/cc-pVDZ

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

using model chemistry: MP3=FULL/cc-pVDZ

States and conformations

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