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	hartrees
Energy at 0K	-154.248686
Energy at 298.15K	-154.253540
HF Energy	-154.248686
Nuclear repulsion energy	74.694904

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3722	3696	43.50
2	A	3063	3042	46.96
3	A	3042	3021	5.12
4	A	2972	2951	18.95
5	A	2869	2849	58.55
6	A	1437	1427	1.55
7	A	1412	1403	17.38
8	A	1400	1390	7.13
9	A	1341	1332	0.60
10	A	1234	1225	110.82
11	A	1182	1174	43.40
12	A	1031	1024	27.36
13	A	982	975	3.75
14	A	907	901	11.59
15	A	530	526	18.15
16	A	395	392	9.87
17	A	350	347	115.99
18	A	177	176	3.41

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.505	-0.095
C2	1.228	-0.163	0.011
O3	-1.173	-0.343	0.019
H4	-0.232	1.538	0.234
H5	1.307	-0.997	-0.704
H6	2.035	0.550	-0.203
H7	1.417	-0.589	1.018
H8	-1.983	0.191	0.003

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4801	1.3815	1.0938	2.1387	2.1269	2.1680	1.9228
C2	1.4801		2.4082	2.2527	1.1017	1.0979	1.1097	3.2307
O3	1.3815	2.4082		2.1146	2.6649	3.3378	2.7864	0.9703
H4	1.0938	2.2527	2.1146		3.1105	2.5110	2.8030	2.2215
H5	2.1387	1.1017	2.6649	3.1105		1.7821	1.7733	3.5686
H6	2.1269	1.0979	3.3378	2.5110	1.7821		1.7812	4.0394
H7	2.1680	1.1097	2.7864	2.8030	1.7733	1.7812		3.6325
H8	1.9228	3.2307	0.9703	2.2215	3.5686	4.0394	3.6325

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	111.018	C1	C2	H6	110.297
C1	C2	H7	112.895	C1	O3	H8	108.425
C2	C1	O3	114.568	C2	C1	H4	121.405
O3	C1	H4	116.891	H5	C2	H6	108.225
H5	C2	H7	106.619	H6	C2	H7	107.582

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

using model chemistry: PBEPBE/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	-0.051
2	C	-0.261
3	O	-0.233
4	H	0.057
5	H	0.104
6	H	0.095
7	H	0.088
8	H	0.203

	x	y	z	Total
	-0.614	1.073	0.303	1.273
CHELPG
AIM
ESP

	x	y	z
x	5.614	-0.241	0.100
y	-0.241	4.595	-0.023
z	0.100	-0.023	3.753

<r²>	51.926
(<r²>)^1/2	7.206

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

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

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