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	hartrees
Energy at 0K	-154.192541
Energy at 298.15K	-154.197403
HF Energy	-154.192541
Nuclear repulsion energy	74.419146

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3681	3660	40.65
2	A	3062	3044	29.12
3	A	3039	3022	29.72
4	A	2986	2969	18.97
5	A	2870	2853	61.81
6	A	1419	1410	10.16
7	A	1403	1394	9.28
8	A	1376	1368	5.05
9	A	1321	1313	0.65
10	A	1233	1226	138.55
11	A	1183	1176	18.31
12	A	1028	1022	20.25
13	A	971	965	3.61
14	A	908	902	11.09
15	A	551	548	16.92
16	A	394	391	12.53
17	A	365	363	113.63
18	A	170	169	2.47

Atom	x (Å)	y (Å)	z (Å)
C1	-0.092	0.507	-0.102
C2	1.229	-0.162	0.012
O3	-1.173	-0.346	0.021
H4	-0.230	1.547	0.252
H5	1.290	-1.036	-0.673
H6	2.045	0.541	-0.250
H7	1.440	-0.552	1.041
H8	-1.982	0.200	0.004

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4856	1.3830	1.1064	2.1490	2.1423	2.1846	1.9176
C2	1.4856		2.4096	2.2598	1.1115	1.1079	1.1203	3.2317
O3	1.3830	2.4096		2.1277	2.6505	3.3491	2.8124	0.9764
H4	1.1064	2.2598	2.1277		3.1360	2.5372	2.7950	2.2237
H5	2.1490	1.1115	2.6505	3.1360		1.7982	1.7872	3.5627
H6	2.1423	1.1079	3.3491	2.5372	1.7982		1.7958	4.0492
H7	2.1846	1.1203	2.8124	2.7950	1.7872	1.7958		3.6537
H8	1.9176	3.2317	0.9764	2.2237	3.5627	4.0492	3.6537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.852	C1	C2	H6	110.541
C1	C2	H7	113.186	C1	O3	H8	107.482
C2	C1	O3	114.231	C2	C1	H4	120.642
O3	C1	H4	117.019	H5	C2	H6	108.227
H5	C2	H7	106.402	H6	C2	H7	107.402

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

using model chemistry: PBEPBEultrafine/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	-0.075
2	C	-0.046
3	O	-0.160
4	H	0.008
5	H	0.046
6	H	0.038
7	H	0.037
8	H	0.151

	x	y	z	Total
	-0.718	1.013	0.299	1.277
CHELPG
AIM
ESP

	x	y	z
x	5.166	-0.233	0.085
y	-0.233	4.139	0.041
z	0.085	0.041	3.107

<r²>	51.933
(<r²>)^1/2	7.206

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

using model chemistry: PBEPBEultrafine/cc-pVDZ

States and conformations

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