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	hartrees
Energy at 0K	-178.996877
Energy at 298.15K	-179.002467
HF Energy	-178.801736
Nuclear repulsion energy	79.275081

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3134	3007	24.65
2	A'	3065	2941	30.81
3	A'	3061	2937	18.41
4	A'	1539	1476	0.73
5	A'	1513	1452	1.48
6	A'	1439	1381	24.21
7	A'	1413	1355	1.42
8	A'	1135	1089	25.18
9	A'	1077	1033	76.65
10	A'	896	860	16.39
11	A'	413	396	5.98
12	A"	3149	3021	36.42
13	A"	3108	2982	18.75
14	A"	1495	1435	5.06
15	A"	1315	1261	0.18
16	A"	1201	1152	4.77
17	A"	819	786	0.53
18	A"	255	245	0.59

Atom	x (Å)	y (Å)	z (Å)
C1	0.000	0.551	0.000
C2	1.118	-0.459	0.000
F3	-1.226	-0.089	0.000
H4	0.059	1.189	0.884
H5	0.059	1.189	-0.884
H6	2.079	0.054	0.000
H7	1.066	-1.094	0.883
H8	1.066	-1.094	-0.883

	C1	C2	F3	H4	H5	H6	H7	H8
C1		1.5068	1.3829	1.0917	1.0917	2.1376	2.1502	2.1502
C2	1.5068		2.3726	2.1493	2.1493	1.0896	1.0887	1.0887
F3	1.3829	2.3726		2.0159	2.0159	3.3078	2.6540	2.6540
H4	1.0917	2.1493	2.0159		1.7689	2.4802	2.4950	3.0577
H5	1.0917	2.1493	2.0159	1.7689		2.4802	3.0577	2.4950
H6	2.1376	1.0896	3.3078	2.4802	2.4802		1.7671	1.7671
H7	2.1502	1.0887	2.6540	2.4950	3.0577	1.7671		1.7663
H8	2.1502	1.0887	2.6540	3.0577	2.4950	1.7671	1.7663

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	109.789	C1	C2	H7	110.849
C1	C2	H8	110.849	C2	C1	F3	110.308
C2	C1	H4	110.592	C2	C1	H5	110.592
F3	C1	H4	108.530	F3	C1	H5	108.530
H4	C1	H5	108.218	H6	C2	H7	108.431
H6	C2	H8	108.431	H7	C2	H8	108.418

All results from a given calculation for C₂H₅F (fluoroethane)

using model chemistry: B2PLYP/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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Number	Element	Mulliken
1	C	0.118
2	C	-0.319
3	F	-0.257
4	H	0.068
5	H	0.068
6	H	0.096
7	H	0.113
8	H	0.113

	x	y	z	Total
	1.721	0.713	0.000	1.862
CHELPG
AIM
ESP

	x	y	z
x	4.097	-0.123	0.000
y	-0.123	3.977	0.000
z	0.000	0.000	3.736

<r²>	51.199
(<r²>)^1/2	7.155

All results from a given calculation for C2H5F (fluoroethane)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅F (fluoroethane)