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	hartrees
Energy at 0K	-178.991511
Energy at 298.15K	-178.997099
Nuclear repulsion energy	79.181452

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3146	3010	25.43
2	A'	3068	2935	9.34
3	A'	3051	2919	50.90
4	A'	1553	1486	0.39
5	A'	1525	1459	2.12
6	A'	1455	1392	35.60
7	A'	1421	1359	2.50
8	A'	1152	1102	45.99
9	A'	1097	1049	51.87
10	A'	911	872	9.47
11	A'	408	390	5.50
12	A"	3157	3020	33.50
13	A"	3094	2960	39.77
14	A"	1509	1443	5.23
15	A"	1312	1256	0.00
16	A"	1204	1152	5.11
17	A"	817	782	0.94
18	A"	269	257	0.54

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.556	0.000
C2	1.121	-0.459	0.000
F3	-1.226	-0.092	0.000
H4	0.045	1.198	0.889
H5	0.045	1.198	-0.889
H6	2.094	0.045	0.000
H7	1.063	-1.097	0.888
H8	1.063	-1.097	-0.888

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5124	1.3870	1.0977	1.0977	2.1555	2.1565	2.1565
C2	1.5124		2.3754	2.1669	2.1669	1.0960	1.0947	1.0947
F3	1.3870	2.3754		2.0179	2.0179	3.3229	2.6524	2.6524
H4	1.0977	2.1669	2.0179		1.7785	2.5138	2.5109	3.0760
H5	1.0977	2.1669	2.0179	1.7785		2.5138	3.0760	2.5109
H6	2.1555	1.0960	3.3229	2.5138	2.5138		1.7766	1.7766
H7	2.1565	1.0947	2.6524	2.5109	3.0760	1.7766		1.7751
H8	2.1565	1.0947	2.6524	3.0760	2.5109	1.7766	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	110.438	C1	C2	H7	110.601
C1	C2	H8	110.601	C2	C1	F3	109.950
C2	C1	H4	111.242	C2	C1	H5	111.242
F3	C1	H4	108.042	F3	C1	H5	108.042
H4	C1	H5	108.206	H6	C2	H7	108.387
H6	C2	H8	108.387	H7	C2	H8	108.350

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B3PW91/6-31G*

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	0.016
2	C	-0.544
3	F	-0.316
4	H	0.152
5	H	0.152
6	H	0.169
7	H	0.186
8	H	0.186

	x	y	z	Total
	1.598	0.632	0.000	1.719
CHELPG
AIM
ESP

	x	y	z
x	3.499	-0.076	0.000
y	-0.076	3.487	0.000
z	0.000	0.000	3.373

<r²>	50.968
(<r²>)^1/2	7.139

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)