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	hartrees
Energy at 0K	-179.011959
Energy at 298.15K	-179.017521
Nuclear repulsion energy	78.941030

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3139	3014	22.49
2	A'	3064	2942	34.75
3	A'	3058	2936	18.01
4	A'	1518	1457	1.16
5	A'	1500	1440	2.17
6	A'	1427	1370	32.78
7	A'	1393	1337	2.35
8	A'	1126	1081	27.95
9	A'	1072	1030	90.84
10	A'	890	854	18.89
11	A'	410	393	6.59
12	A"	3155	3029	31.76
13	A"	3113	2989	19.89
14	A"	1482	1423	7.17
15	A"	1295	1243	0.07
16	A"	1182	1135	5.05
17	A"	811	778	1.11
18	A"	255	245	0.47

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.557	0.000
C2	1.131	-0.444	0.000
F3	-1.232	-0.110	0.000
H4	0.018	1.194	0.892
H5	0.018	1.194	-0.892
H6	2.092	0.081	0.000
H7	1.086	-1.080	0.888
H8	1.086	-1.080	-0.888

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5103	1.4011	1.0957	1.0957	2.1459	2.1568	2.1568
C2	1.5103		2.3861	2.1713	2.1713	1.0957	1.0937	1.0937
F3	1.4011	2.3861		2.0146	2.0146	3.3298	2.6655	2.6655
H4	1.0957	2.1713	2.0146		1.7832	2.5168	2.5126	3.0792
H5	1.0957	2.1713	2.0146	1.7832		2.5168	3.0792	2.5126
H6	2.1459	1.0957	3.3298	2.5168	2.5168		1.7750	1.7750
H7	2.1568	1.0937	2.6655	2.5126	3.0792	1.7750		1.7765
H8	2.1568	1.0937	2.6655	3.0792	2.5126	1.7750	1.7765

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.835	C1	C2	H7	110.823
C1	C2	H8	110.823	C2	C1	F3	110.027
C2	C1	H4	111.875	C2	C1	H5	111.875
F3	C1	H4	106.949	F3	C1	H5	106.949
H4	C1	H5	108.928	H6	C2	H7	108.333
H6	C2	H8	108.333	H7	C2	H8	108.619

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B3PW91/6-31+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	-0.002
2	C	-0.514
3	F	-0.310
4	H	0.150
5	H	0.150
6	H	0.166
7	H	0.180
8	H	0.180

	x	y	z	Total
	1.960	0.804	0.000	2.118
CHELPG
AIM
ESP

	x	y	z
x	4.026	-0.081	0.000
y	-0.081	3.885	0.000
z	0.000	0.000	3.657

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B3PW91/6-31+G**

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)