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	hartrees
Energy at 0K	-154.384162
Energy at 298.15K	-154.389110
HF Energy	-154.384162
Nuclear repulsion energy	75.086980

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3859	3721	55.87
2	A	3142	3029	46.06
3	A	3119	3008	5.72
4	A	3061	2952	17.16
5	A	2967	2861	44.05
6	A	1487	1434	2.21
7	A	1462	1410	20.02
8	A	1451	1399	13.86
9	A	1392	1342	0.06
10	A	1274	1229	129.48
11	A	1220	1176	42.37
12	A	1062	1024	31.77
13	A	1019	982	4.54
14	A	935	901	10.24
15	A	562	542	20.61
16	A	412	398	11.34
17	A	358	346	139.09
18	A	188	182	4.32

Atom	x (Å)	y (Å)	z (Å)
C1	-0.090	0.502	-0.095
C2	1.225	-0.163	0.010
O3	-1.168	-0.339	0.023
H4	-0.230	1.527	0.239
H5	1.301	-0.995	-0.697
H6	2.025	0.546	-0.210
H7	1.411	-0.575	1.014
H8	-1.979	0.175	-0.022

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4774	1.3715	1.0876	2.1296	2.1191	2.1544	1.9180
C2	1.4774		2.3994	2.2421	1.0943	1.0916	1.1012	3.2220
O3	1.3715	2.3994		2.0992	2.6533	3.3216	2.7725	0.9613
H4	1.0876	2.2421	2.0992		3.0950	2.5003	2.7773	2.2255
H5	2.1296	1.0943	2.6533	3.0950		1.7712	1.7650	3.5465
H6	2.1191	1.0916	3.3216	2.5003	1.7712		1.7708	4.0256
H7	2.1544	1.1012	2.7725	2.7773	1.7650	1.7708		3.6230
H8	1.9180	3.2220	0.9613	2.2255	3.5465	4.0256	3.6230

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.933	C1	C2	H6	110.246
C1	C2	H7	112.520	C1	O3	H8	109.350
C2	C1	O3	114.704	C2	C1	H4	121.131
O3	C1	H4	116.753	H5	C2	H6	108.245
H5	C2	H7	107.014	H6	C2	H7	107.707

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

using model chemistry: B3PW91/TZVP

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	-0.083
2	C	-0.338
3	O	-0.324
4	H	0.098
5	H	0.131
6	H	0.119
7	H	0.118
8	H	0.280

	x	y	z	Total
	-0.522	1.257	0.304	1.394
CHELPG
AIM
ESP

	x	y	z
x	5.063	-0.110	0.087
y	-0.110	4.316	-0.060
z	0.087	-0.060	3.668

<r²>	51.496
(<r²>)^1/2	7.176

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

using model chemistry: B3PW91/TZVP

States and conformations

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