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	hartrees
Energy at 0K	-154.265582
Energy at 298.15K	-154.270504
HF Energy	-154.265582
Nuclear repulsion energy	75.262327

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3886	3736	65.66
2	A	3157	3036	36.17
3	A	3128	3008	5.79
4	A	3065	2947	14.86
5	A	2975	2861	42.60
6	A	1481	1424	3.79
7	A	1461	1404	22.34
8	A	1449	1393	9.22
9	A	1384	1331	0.17
10	A	1279	1230	144.96
11	A	1227	1180	27.28
12	A	1064	1023	28.23
13	A	1011	972	2.90
14	A	938	902	10.63
15	A	543	522	18.56
16	A	408	392	9.26
17	A	357	343	121.41
18	A	180	173	3.77

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	0.500	-0.093
C2	1.223	-0.162	0.011
O3	-1.163	-0.339	0.020
H4	-0.235	1.527	0.230
H5	1.304	-0.983	-0.707
H6	2.023	0.551	-0.192
H7	1.399	-0.590	1.009
H8	-1.974	0.172	-0.006

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4749	1.3663	1.0858	2.1267	2.1167	2.1498	1.9137
C2	1.4749		2.3929	2.2421	1.0937	1.0904	1.1003	3.2147
O3	1.3663	2.3929		2.0942	2.6517	3.3150	2.7578	0.9587
H4	1.0858	2.2421	2.0942		3.0898	2.4960	2.7856	2.2170
H5	2.1267	1.0937	2.6517	3.0898		1.7708	1.7630	3.5456
H6	2.1167	1.0904	3.3150	2.4960	1.7708		1.7700	4.0194
H7	2.1498	1.1003	2.7578	2.7856	1.7630	1.7700		3.6041
H8	1.9137	3.2147	0.9587	2.2170	3.5456	4.0194	3.6041

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.906	C1	C2	H6	110.303
C1	C2	H7	112.381	C1	O3	H8	109.542
C2	C1	O3	114.696	C2	C1	H4	121.477
O3	C1	H4	116.844	H5	C2	H6	108.344
H5	C2	H7	106.942	H6	C2	H7	107.797

All results from a given calculation for CH₃CHOH (1-hydroxy-ethyl radical)

using model chemistry: PBE1PBE/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	-0.353
2	C	-0.537
3	O	-0.323
4	H	0.365
5	H	0.244
6	H	0.235
7	H	0.226
8	H	0.144

	x	y	z	Total
	-0.478	1.136	0.307	1.270
CHELPG
AIM
ESP

	x	y	z
x	5.686	-0.143	0.073
y	-0.143	4.903	-0.152
z	0.073	-0.152	4.405

<r²>	51.413
(<r²>)^1/2	7.170

All results from a given calculation for CH3CHOH (1-hydroxy-ethyl radical)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CHOH (1-hydroxy-ethyl radical)