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	hartrees
Energy at 0K	-178.158648
Energy at 298.15K	-178.164356
HF Energy	-178.158648
Nuclear repulsion energy	79.953273

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3231	2929	49.15
2	A'	3193	2894	33.90
3	A'	3167	2871	19.84
4	A'	1649	1495	0.52
5	A'	1616	1465	1.76
6	A'	1560	1414	28.44
7	A'	1522	1379	0.90
8	A'	1223	1109	60.11
9	A'	1155	1047	78.02
10	A'	956	867	17.90
11	A'	444	403	7.04
12	A"	3251	2947	77.70
13	A"	3222	2920	3.80
14	A"	1597	1447	4.29
15	A"	1413	1281	0.87
16	A"	1297	1176	5.80
17	A"	870	789	0.17
18	A"	271	246	0.78

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.551	0.000
C2	1.106	-0.468	0.000
F3	-1.211	-0.078	0.000
H4	0.052	1.180	0.879
H5	0.052	1.180	-0.879
H6	2.063	0.038	0.000
H7	1.049	-1.098	0.879
H8	1.049	-1.098	-0.879

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5037	1.3645	1.0818	1.0818	2.1259	2.1431	2.1431
C2	1.5037		2.3493	2.1445	2.1445	1.0833	1.0825	1.0825
F3	1.3645	2.3493		1.9874	1.9874	3.2763	2.6311	2.6311
H4	1.0818	2.1445	1.9874		1.7571	2.4739	2.4870	3.0451
H5	1.0818	2.1445	1.9874	1.7571		2.4739	3.0451	2.4870
H6	2.1259	1.0833	3.2763	2.4739	2.4739		1.7581	1.7581
H7	2.1431	1.0825	2.6311	2.4870	3.0451	1.7581		1.7571
H8	2.1431	1.0825	2.6311	3.0451	2.4870	1.7581	1.7571

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.452	C1	C2	H7	110.870
C1	C2	H8	110.870	C2	C1	F3	109.890
C2	C1	H4	111.023	C2	C1	H5	111.023
F3	C1	H4	108.105	F3	C1	H5	108.105
H4	C1	H5	108.598	H6	C2	H7	108.542
H6	C2	H8	108.542	H7	C2	H8	108.500

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: HF/Def2TZVPP

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	0.241
2	C	-0.157
3	F	-0.313
4	H	0.030
5	H	0.030
6	H	0.046
7	H	0.061
8	H	0.061

	x	y	z	Total
	1.856	0.754	0.000	2.003
CHELPG
AIM
ESP

	x	y	z
x	3.867	-0.097	0.000
y	-0.097	3.805	0.000
z	0.000	0.000	3.621

<r²>	50.578
(<r²>)^1/2	7.112

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)