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	hartrees
Energy at 0K	-154.337245
Energy at 298.15K	-154.342174
HF Energy	-154.337245
Nuclear repulsion energy	75.057265

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3873	3724	48.78
2	A	3139	3017	49.69
3	A	3123	3003	6.85
4	A	3069	2950	18.68
5	A	2973	2858	40.66
6	A	1487	1430	3.20
7	A	1462	1406	16.75
8	A	1451	1395	9.07
9	A	1385	1331	0.38
10	A	1283	1234	137.63
11	A	1229	1182	22.17
12	A	1059	1019	25.47
13	A	1016	977	5.47
14	A	934	898	8.54
15	A	584	561	17.28
16	A	405	389	10.78
17	A	359	345	120.09
18	A	175	169	2.52

Atom	x (Å)	y (Å)	z (Å)
C1	-0.095	0.502	-0.100
C2	1.226	-0.161	0.011
O3	-1.166	-0.341	0.023
H4	-0.232	1.525	0.251
H5	1.291	-1.015	-0.674
H6	2.026	0.541	-0.239
H7	1.428	-0.549	1.024
H8	-1.972	0.180	-0.012

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.4825	1.3687	1.0901	2.1336	2.1259	2.1647	1.9070
C2	1.4825		2.3993	2.2425	1.0963	1.0937	1.1031	3.2168
O3	1.3687	2.3993		2.0988	2.6420	3.3224	2.7884	0.9600
H4	1.0901	2.2425	2.0988		3.1028	2.5118	2.7666	2.2150
H5	2.1336	1.0963	2.6420	3.1028		1.7748	1.7663	3.5380
H6	2.1259	1.0937	3.3224	2.5118	1.7748		1.7727	4.0213
H7	2.1647	1.1031	2.7884	2.7666	1.7663	1.7727		3.6281
H8	1.9070	3.2168	0.9600	2.2150	3.5380	4.0213	3.6281

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.760	C1	C2	H6	110.309
C1	C2	H7	112.868	C1	O3	H8	108.687
C2	C1	O3	114.541	C2	C1	H4	120.548
O3	C1	H4	116.753	H5	C2	H6	108.276
H5	C2	H7	106.842	H6	C2	H7	107.596

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

using model chemistry: B3PW91/6-31G(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	-0.033
2	C	-0.458
3	O	-0.377
4	H	0.110
5	H	0.153
6	H	0.145
7	H	0.142
8	H	0.317

	x	y	z	Total
	-0.590	1.093	0.253	1.268
CHELPG
AIM
ESP

	x	y	z
x	4.834	-0.128	0.040
y	-0.128	3.941	0.039
z	0.040	0.039	3.083

<r²>	51.179
(<r²>)^1/2	7.154

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

using model chemistry: B3PW91/6-31G(2df,p)

States and conformations

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