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	hartrees
Energy at 0K	-154.412848
Energy at 298.15K	-154.417801
HF Energy	-154.412848
Nuclear repulsion energy	74.576380

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3784	3661	45.09
2	A	3127	3025	55.55
3	A	3107	3005	7.19
4	A	3051	2952	21.43
5	A	2951	2855	55.17
6	A	1474	1426	1.34
7	A	1452	1405	8.88
8	A	1433	1386	15.05
9	A	1374	1329	0.52
10	A	1266	1224	102.34
11	A	1191	1152	60.38
12	A	1053	1018	24.74
13	A	1007	974	5.25
14	A	920	890	13.98
15	A	581	562	18.01
16	A	401	388	10.64
17	A	382	369	113.64
18	A	180	174	3.61

Atom	x (Å)	y (Å)	z (Å)
C1	-0.088	0.511	-0.104
C2	1.231	-0.166	0.012
O3	-1.173	-0.343	0.022
H4	-0.234	1.533	0.259
H5	1.297	-1.012	-0.689
H6	2.037	0.544	-0.220
H7	1.412	-0.567	1.029
H8	-1.988	0.177	-0.006

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4874	1.3858	1.0946	2.1404	2.1282	2.1672	1.9317
C2	1.4874		2.4102	2.2575	1.1005	1.0983	1.1081	3.2376
O3	1.3858	2.4102		2.1113	2.6557	3.3381	2.7833	0.9674
H4	1.0946	2.2575	2.1113		3.1180	2.5226	2.7779	2.2337
H5	2.1404	1.1005	2.6557	3.1180		1.7853	1.7782	3.5598
H6	2.1282	1.0983	3.3381	2.5226	1.7853		1.7840	4.0471
H7	2.1672	1.1081	2.7833	2.7779	1.7782	1.7840		3.6318
H8	1.9317	3.2376	0.9674	2.2337	3.5598	4.0471	3.6318

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.710	C1	C2	H6	109.869
C1	C2	H7	112.404	C1	O3	H8	109.051
C2	C1	O3	113.993	C2	C1	H4	121.172
O3	C1	H4	116.191	H5	C2	H6	108.572
H5	C2	H7	107.248	H6	C2	H7	107.906

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

using model chemistry: TPSSh/aug-cc-pVDZ

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	0.632
2	C	0.343
3	O	-0.495
4	H	-0.393
5	H	-0.083
6	H	-0.095
7	H	-0.081
8	H	0.171

	x	y	z	Total
	-0.423	1.143	0.335	1.264
CHELPG
AIM
ESP

	x	y	z
x	5.851	-0.136	0.086
y	-0.136	4.973	-0.162
z	0.086	-0.162	4.457

<r²>	52.110
(<r²>)^1/2	7.219

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

using model chemistry: TPSSh/aug-cc-pVDZ

States and conformations

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