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	hartrees
Energy at 0K	-30.232329
Energy at 298.15K	-30.237278
HF Energy	-30.232329
Nuclear repulsion energy	43.486906

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3792	3676	28.35
2	A	3100	3005	69.73
3	A	3081	2987	24.42
4	A	3044	2950	28.79
5	A	2951	2861	55.93
6	A	1502	1456	1.22
7	A	1478	1432	9.64
8	A	1445	1401	17.28
9	A	1392	1349	1.11
10	A	1281	1242	135.52
11	A	1188	1151	47.65
12	A	1054	1022	30.19
13	A	1020	989	10.72
14	A	914	886	9.61
15	A	609	590	18.64
16	A	404	392	13.40
17	A	360	349	140.87
18	A	187	181	3.75

Atom	x (Å)	y (Å)	z (Å)
C1	-0.091	0.516	-0.107
C2	1.240	-0.167	0.011
O3	-1.180	-0.345	0.027
H4	-0.231	1.531	0.279
H5	1.308	-1.010	-0.690
H6	2.048	0.539	-0.216
H7	1.415	-0.569	1.026
H8	-1.994	0.178	-0.034

	C1	C2	O3	H4	H5	H6	H7	H8
C1		1.5005	1.3941	1.0952	2.1503	2.1416	2.1749	1.9339
C2	1.5005		2.4258	2.2623	1.0984	1.0967	1.1055	3.2523
O3	1.3941	2.4258		2.1172	2.6726	3.3548	2.7893	0.9699
H4	1.0952	2.2623	2.1172		3.1244	2.5340	2.7710	2.2439
H5	2.1503	1.0984	2.6726	3.1244		1.7805	1.7747	3.5699
H6	2.1416	1.0967	3.3548	2.5340	1.7805		1.7808	4.0617
H7	2.1749	1.1055	2.7893	2.7710	1.7747	1.7808		3.6471
H8	1.9339	3.2523	0.9699	2.2439	3.5699	4.0617	3.6471

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	H5	110.712	C1	C2	H6	110.122
C1	C2	H7	112.263	C1	O3	H8	108.448
C2	C1	O3	113.818	C2	C1	H4	120.479
O3	C1	H4	116.016	H5	C2	H6	108.408
H5	C2	H7	107.270	H6	C2	H7	107.925

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

using model chemistry: B3LYP/CEP-121G*

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	-0.043
2	C	-0.505
3	O	-0.488
4	H	0.125
5	H	0.175
6	H	0.163
7	H	0.161
8	H	0.411

	x	y	z	Total
	-0.535	1.281	0.295	1.419
CHELPG
AIM
ESP

	x	y	z
x	5.051	-0.119	0.074
y	-0.119	4.281	0.007
z	0.074	0.007	3.464

<r²>	45.636
(<r²>)^1/2	6.755

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

using model chemistry: B3LYP/CEP-121G*

States and conformations

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