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	hartrees
Energy at 0K	-155.014361
Energy at 298.15K	-155.021077
Nuclear repulsion energy	81.950958

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3822	3680	9.75
2	A'	3123	3007	34.71
3	A'	3048	2934	18.74
4	A'	2977	2866	83.11
5	A'	1543	1486	1.68
6	A'	1514	1457	3.36
7	A'	1476	1421	10.27
8	A'	1410	1357	4.89
9	A'	1291	1243	93.28
10	A'	1126	1084	30.11
11	A'	1052	1013	54.90
12	A'	915	881	9.87
13	A'	418	403	12.93
14	A"	3127	3010	38.75
15	A"	3003	2891	73.93
16	A"	1494	1438	7.99
17	A"	1312	1264	0.04
18	A"	1187	1142	5.25
19	A"	825	795	0.02
20	A"	315	303	129.07
21	A"	259	250	20.96

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	-0.407	0.000
C2	0.000	0.553	0.000
O3	-1.193	-0.214	0.000
H4	-1.942	0.390	0.000
H5	2.118	0.134	0.000
H6	1.133	-1.048	0.884
H7	1.133	-1.048	-0.884
H8	0.049	1.203	0.887
H9	0.049	1.203	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5113	2.3686	3.2096	1.0937	1.0929	1.0929	2.1519	2.1519
C2	1.5113		1.4182	1.9487	2.1592	2.1518	2.1518	1.1012	1.1012
O3	2.3686	1.4182		0.9613	3.3296	2.6254	2.6254	2.0828	2.0828
H4	3.2096	1.9487	0.9613		4.0680	3.5081	3.5081	2.3266	2.3266
H5	1.0937	2.1592	3.3296	4.0680		1.7745	1.7745	2.4923	2.4923
H6	1.0929	2.1518	2.6254	3.5081	1.7745		1.7688	2.4990	3.0633
H7	1.0929	2.1518	2.6254	3.5081	1.7745	1.7688		3.0633	2.4990
H8	2.1519	1.1012	2.0828	2.3266	2.4923	2.4990	3.0633		1.7743
H9	2.1519	1.1012	2.0828	2.3266	2.4923	3.0633	2.4990	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.866	C1	C2	H8	109.917
C1	C2	H9	109.917	C2	C1	H5	110.948
C2	C1	H6	110.404	C2	C1	H7	110.404
C2	O3	H4	108.434	O3	C2	H8	110.901
O3	C2	H9	110.901	H5	C1	H6	108.484
H5	C1	H7	108.484	H6	C1	H7	108.033
H8	C2	H9	107.346

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3PW91/6-311G*

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	-0.662
2	C	-0.200
3	O	-0.572
4	H	0.390
5	H	0.213
6	H	0.227
7	H	0.227
8	H	0.188
9	H	0.188

	x	y	z	Total
	-0.073	1.697	0.000	1.698
CHELPG
AIM
ESP

<r²>	53.952
(<r²>)^1/2	7.345

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3PW91/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)