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	hartrees
Energy at 0K	-179.036225
Energy at 298.15K	-179.041764
HF Energy	-179.036225
Nuclear repulsion energy	78.602845

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3058	3014	30.59
2	A'	2989	2946	10.91
3	A'	2978	2935	49.97
4	A'	1491	1470	1.00
5	A'	1471	1450	1.34
6	A'	1399	1379	27.48
7	A'	1377	1357	1.85
8	A'	1099	1084	17.99
9	A'	1016	1001	88.71
10	A'	858	846	26.09
11	A'	406	400	6.09
12	A"	3076	3031	39.94
13	A"	3020	2977	29.53
14	A"	1455	1434	5.14
15	A"	1275	1256	0.00
16	A"	1163	1146	4.31
17	A"	802	790	0.63
18	A"	258	254	0.46

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.557	0.000
C2	1.138	-0.443	0.000
F3	-1.241	-0.112	0.000
H4	0.024	1.196	0.893
H5	0.024	1.196	-0.893
H6	2.097	0.090	0.000
H7	1.097	-1.080	0.890
H8	1.097	-1.080	-0.890

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5152	1.4098	1.0980	1.0980	2.1484	2.1624	2.1624
C2	1.5152		2.4016	2.1735	2.1735	1.0973	1.0949	1.0949
F3	1.4098	2.4016		2.0266	2.0266	3.3438	2.6825	2.6825
H4	1.0980	2.1735	2.0266		1.7864	2.5134	2.5157	3.0836
H5	1.0980	2.1735	2.0266	1.7864		2.5134	3.0836	2.5157
H6	2.1484	1.0973	3.3438	2.5134	2.5134		1.7773	1.7773
H7	2.1624	1.0949	2.6825	2.5157	3.0836	1.7773		1.7800
H8	2.1624	1.0949	2.6825	3.0836	2.5157	1.7773	1.7800

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.600	C1	C2	H7	110.862
C1	C2	H8	110.862	C2	C1	F3	110.327
C2	C1	H4	111.555	C2	C1	H5	111.555
F3	C1	H4	107.168	F3	C1	H5	107.168
H4	C1	H5	108.870	H6	C2	H7	108.341
H6	C2	H8	108.341	H7	C2	H8	108.760

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B97D3/TZVP

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	0.022
2	C	-0.315
3	F	-0.246
4	H	0.098
5	H	0.098
6	H	0.102
7	H	0.120
8	H	0.120

	x	y	z	Total
	1.861	0.752	0.000	2.007
CHELPG
AIM
ESP

	x	y	z
x	4.167	-0.110	0.000
y	-0.110	4.025	0.000
z	0.000	0.000	3.837

<r²>	51.929
(<r²>)^1/2	7.206

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B97D3/TZVP

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)