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	hartrees
Energy at 0K	-154.976804
Energy at 298.15K	-154.983485
Nuclear repulsion energy	81.818650

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3795	3630	14.20
2	A'	3148	3012	27.99
3	A'	3068	2935	15.26
4	A'	2989	2860	75.21
5	A'	1557	1490	2.58
6	A'	1527	1461	3.29
7	A'	1483	1418	15.31
8	A'	1421	1359	1.57
9	A'	1294	1238	90.64
10	A'	1139	1090	32.40
11	A'	1052	1006	47.47
12	A'	920	880	8.24
13	A'	418	400	11.81
14	A"	3152	3016	30.23
15	A"	3016	2886	77.14
16	A"	1509	1444	5.39
17	A"	1312	1255	0.12
18	A"	1194	1142	5.17
19	A"	828	792	0.09
20	A"	302	289	103.16
21	A"	252	241	33.23

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	-0.413	0.000
C2	0.000	0.553	0.000
O3	-1.196	-0.210	0.000
H4	-1.940	0.407	0.000
H5	2.120	0.130	0.000
H6	1.132	-1.054	0.887
H7	1.132	-1.054	-0.887
H8	0.055	1.206	0.887
H9	0.055	1.206	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5156	2.3726	3.2147	1.0955	1.0948	1.0948	2.1553	2.1553
C2	1.5156		1.4180	1.9456	2.1611	2.1564	2.1564	1.1031	1.1031
O3	2.3726	1.4180		0.9668	3.3326	2.6304	2.6304	2.0870	2.0870
H4	3.2147	1.9456	0.9668		4.0690	3.5159	3.5159	2.3254	2.3254
H5	1.0955	2.1611	3.3326	4.0690		1.7787	1.7787	2.4907	2.4907
H6	1.0948	2.1564	2.6304	3.5159	1.7787		1.7733	2.5033	3.0681
H7	1.0948	2.1564	2.6304	3.5159	1.7787	1.7733		3.0681	2.5033
H8	2.1553	1.1031	2.0870	2.3254	2.4907	2.5033	3.0681		1.7746
H9	2.1553	1.1031	2.0870	2.3254	2.4907	3.0681	2.5033	1.7746

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.910	C1	C2	H8	109.777
C1	C2	H9	109.777	C2	C1	H5	110.694
C2	C1	H6	110.355	C2	C1	H7	110.355
C2	O3	H4	107.840	O3	C2	H8	111.140
O3	C2	H9	111.140	H5	C1	H6	108.601
H5	C1	H7	108.601	H6	C1	H7	108.165
H8	C2	H9	107.097

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3PW91/6-31G*

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	ESP
1	C	-0.512	-0.292
2	C	-0.076	0.322
3	O	-0.623	-0.619
4	H	0.403	0.385
5	H	0.163	0.062
6	H	0.181	0.098
7	H	0.181	0.098
8	H	0.141	-0.026
9	H	0.141	-0.026

	x	y	z	Total
	-0.022	1.582	0.000	1.582
CHELPG
AIM
ESP	0.006	1.551	0.000	1.551

<r²>	53.901
(<r²>)^1/2	7.342

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3PW91/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)