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	hartrees
Energy at 0K	-78.624281
Energy at 298.15K	-78.628339
HF Energy	-78.624281
Nuclear repulsion energy	37.071939

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3272	3272	18.50
2	A'	3185	3185	33.98
3	A'	3127	3127	37.19
4	A'	1602	1602	3.56
5	A'	1588	1588	2.31
6	A'	1526	1526	0.10
7	A'	1105	1105	0.27
8	A'	1071	1071	0.40
9	A'	527	527	46.61
10	A"	3368	3368	23.76
11	A"	3216	3216	32.70
12	A"	1604	1604	4.56
13	A"	1302	1302	1.64
14	A"	864	864	0.78
15	A"	202	202	0.68

Atom	x (Å)	y (Å)	z (Å)
C1	-0.021	-0.697	0.000
C2	-0.021	0.798	0.000
H3	0.991	-1.096	0.000
H4	-0.522	-1.090	0.877
H5	-0.522	-1.090	-0.877
H6	0.154	1.333	-0.914
H7	0.154	1.333	0.914

	C1	C2	H3	H4	H5	H6	H7
C1		1.4952	1.0884	1.0836	1.0836	2.2328	2.2328
C2	1.4952		2.1480	2.1413	2.1413	1.0731	1.0731
H3	1.0884	2.1480		1.7488	1.7488	2.7270	2.7270
H4	1.0836	2.1413	1.7488		1.7541	3.0876	2.5154
H5	1.0836	2.1413	1.7488	1.7541		2.5154	3.0876
H6	2.2328	1.0731	2.7270	3.0876	2.5154		1.8278
H7	2.2328	1.0731	2.7270	2.5154	3.0876	1.8278

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H6	119.875	C1	C2	H7	119.875
C2	C1	H3	111.512	C2	C1	H4	111.266
C2	C1	H5	111.266	H3	C1	H4	107.259
H3	C1	H5	107.259	H4	C1	H5	108.074
H6	C2	H7	116.789

All results from a given calculation for C₂H₅ (Ethyl radical)

using model chemistry: ROHF/aug-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	-0.695
2	C	-0.957
3	H	0.282
4	H	0.276
5	H	0.276
6	H	0.409
7	H	0.409

	x	y	z	Total
	0.262	-0.216	0.000	0.340
CHELPG
AIM
ESP

<r²>	27.719
(<r²>)^1/2	5.265

All results from a given calculation for C2H5 (Ethyl radical)

using model chemistry: ROHF/aug-cc-pVTZ

States and conformations

All results from a given calculation for C₂H₅ (Ethyl radical)