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	hartrees
Energy at 0K	-154.355106
Energy at 298.15K	-154.360046
HF Energy	-154.355106
Nuclear repulsion energy	75.192041

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3906	3729	51.81
2	A	3158	3015	47.62
3	A	3143	3001	6.97
4	A	3090	2950	17.83
5	A	2996	2860	37.38
6	A	1496	1428	4.15
7	A	1471	1405	18.21
8	A	1461	1395	8.31
9	A	1392	1329	0.36
10	A	1293	1235	144.61
11	A	1238	1182	18.14
12	A	1066	1018	25.09
13	A	1022	976	5.20
14	A	941	899	8.51
15	A	589	562	17.01
16	A	407	388	10.64
17	A	360	344	120.83
18	A	175	167	2.60

Atom	x (Å)	y (Å)	z (Å)
C1	-0.095	0.502	-0.100
C2	1.224	-0.161	0.011
O3	-1.163	-0.340	0.023
H4	-0.232	1.523	0.252
H5	1.287	-1.014	-0.673
H6	2.024	0.539	-0.239
H7	1.423	-0.547	1.023
H8	-1.969	0.177	-0.013

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4810	1.3658	1.0885	2.1298	2.1237	2.1604	1.9036
C2	1.4810		2.3943	2.2396	1.0946	1.0920	1.1012	3.2110
O3	1.3658	2.3943		2.0951	2.6350	3.3165	2.7805	0.9578
H4	1.0885	2.2396	2.0951		3.0980	2.5095	2.7603	2.2128
H5	2.1298	1.0946	2.6350	3.0980		1.7726	1.7642	3.5292
H6	2.1237	1.0920	3.3165	2.5095	1.7726		1.7706	4.0152
H7	2.1604	1.1012	2.7805	2.7603	1.7642	1.7706		3.6193
H8	1.9036	3.2110	0.9578	2.2128	3.5292	4.0152	3.6193

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.669	C1	C2	H6	110.335
C1	C2	H7	112.753	C1	O3	H8	108.752
C2	C1	O3	114.447	C2	C1	H4	120.525
O3	C1	H4	116.771	H5	C2	H6	108.320
H5	C2	H7	106.918	H6	C2	H7	107.668

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

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.032
2	C	-0.464
3	O	-0.385
4	H	0.114
5	H	0.156
6	H	0.148
7	H	0.145
8	H	0.318

	x	y	z	Total
	-0.578	1.103	0.252	1.270
CHELPG
AIM
ESP

	x	y	z
x	4.772	-0.121	0.036
y	-0.121	3.905	0.040
z	0.036	0.040	3.064

<r²>	51.016
(<r²>)^1/2	7.143

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

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

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