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	hartrees
Energy at 0K	-218.072920
Energy at 298.15K	-218.080847
HF Energy	-217.197861
Nuclear repulsion energy	129.025174

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3168	2955	24.25
2	A'	3115	2905	37.99
3	A'	3104	2894	23.77
4	A'	3096	2887	12.35
5	A'	1563	1457	3.62
6	A'	1544	1440	4.73
7	A'	1528	1425	0.67
8	A'	1477	1377	14.74
9	A'	1443	1346	2.79
10	A'	1367	1275	0.62
11	A'	1170	1091	4.12
12	A'	1138	1061	101.50
13	A'	1076	1004	5.57
14	A'	925	863	7.31
15	A'	464	433	5.99
16	A'	271	253	3.29
17	A"	3160	2947	70.84
18	A"	3141	2929	1.40
19	A"	3123	2913	5.25
20	A"	1537	1433	6.91
21	A"	1355	1263	0.00
22	A"	1309	1221	0.89
23	A"	1224	1142	1.60
24	A"	916	854	1.42
25	A"	781	728	1.40
26	A"	241	224	0.01
27	A"	137	128	3.14

Atom	x (Å)	y (Å)	z (Å)
C1	0.131	-0.774	0.000
C2	0.000	0.727	0.000
C3	-1.459	1.152	0.000
F4	1.458	-1.139	0.000
H5	-0.335	-1.203	0.882
H6	-0.335	-1.203	-0.882
H7	0.509	1.120	-0.874
H8	0.509	1.120	0.874
H9	-1.549	2.232	0.000
H10	-1.976	0.775	-0.877
H11	-1.976	0.775	0.877

	C1	C2	C3	F4	H5	H6	H7	H8	H9	H10	H11
C1		1.5060	2.4977	1.3758	1.0860	1.0860	2.1198	2.1198	3.4437	2.7587	2.7587
C2	1.5060		1.5199	2.3672	2.1478	2.1478	1.0853	1.0853	2.1602	2.1628	2.1628
C3	2.4977	1.5199		3.7088	2.7550	2.7550	2.1536	2.1536	1.0836	1.0861	1.0861
F4	1.3758	2.3672	3.7088		1.9987	1.9987	2.6011	2.6011	4.5169	4.0280	4.0280
H5	1.0860	2.1478	2.7550	1.9987		1.7642	3.0319	2.4717	3.7488	3.1152	2.5706
H6	1.0860	2.1478	2.7550	1.9987	1.7642		2.4717	3.0319	3.7488	2.5706	3.1152
H7	2.1198	1.0853	2.1536	2.6011	3.0319	2.4717		1.7478	2.4972	2.5092	3.0599
H8	2.1198	1.0853	2.1536	2.6011	2.4717	3.0319	1.7478		2.4972	3.0599	2.5092
H9	3.4437	2.1602	1.0836	4.5169	3.7488	3.7488	2.4972	2.4972		1.7536	1.7536
H10	2.7587	2.1628	1.0861	4.0280	3.1152	2.5706	2.5092	3.0599	1.7536		1.7549
H11	2.7587	2.1628	1.0861	4.0280	2.5706	3.1152	3.0599	2.5092	1.7536	1.7549

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	111.266	C1	C2	H7	108.694
C1	C2	H8	108.694	C2	C1	F4	110.372
C2	C1	H5	110.876	C2	C1	H6	110.876
C2	C3	H9	111.034	C2	C3	H10	111.093
C2	C3	H11	111.093	C3	C2	H7	110.406
C3	C2	H8	110.406	F4	C1	H5	107.989
F4	C1	H6	107.989	H5	C1	H6	108.638
H7	C2	H8	107.264	H9	C3	H10	107.845
H9	C3	H11	107.845	H10	C3	H11	107.778

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

using model chemistry: MP3=FULL/cc-pVTZ

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-pVTZ

States and conformations

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