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	hartrees
Energy at 0K	-155.021665
Energy at 298.15K	-155.028293
HF Energy	-155.021665
Nuclear repulsion energy	80.631813

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3683	3540	3.75	131.50	0.30	0.47
2	A'	3142	3020	45.36	52.56	0.75	0.86
3	A'	3052	2934	21.40	155.31	0.01	0.02
4	A'	3009	2893	81.65	102.64	0.11	0.19
5	A'	1538	1479	2.77	1.02	0.66	0.79
6	A'	1523	1464	7.14	23.99	0.75	0.86
7	A'	1450	1394	19.68	3.60	0.50	0.66
8	A'	1432	1377	4.27	0.18	0.75	0.86
9	A'	1253	1204	63.23	12.21	0.62	0.77
10	A'	1099	1056	9.03	8.21	0.42	0.59
11	A'	1032	992	72.54	4.57	0.35	0.51
12	A'	886	852	19.02	9.23	0.27	0.43
13	A'	408	392	17.08	0.35	0.64	0.78
14	A"	3156	3033	52.73	36.09	0.75	0.86
15	A"	3056	2938	70.16	76.47	0.75	0.86
16	A"	1501	1443	9.90	13.02	0.75	0.86
17	A"	1296	1246	0.99	15.89	0.75	0.86
18	A"	1169	1124	5.39	4.01	0.75	0.86
19	A"	840	807	2.98	0.16	0.75	0.86
20	A"	299	287	141.93	6.90	0.75	0.86
21	A"	235	226	45.09	1.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.194	-0.378	0.000
C2	0.000	0.575	0.000
O3	-1.208	-0.258	0.000
H4	-2.016	0.298	0.000
H5	2.136	0.186	0.000
H6	1.169	-1.019	0.888
H7	1.169	-1.019	-0.888
H8	0.022	1.219	0.894
H9	0.022	1.219	-0.894

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5271	2.4052	3.2800	1.0981	1.0959	1.0959	2.1729	2.1729
C2	1.5271		1.4676	2.0347	2.1714	2.1666	2.1666	1.1023	1.1023
O3	2.4052	1.4676		0.9803	3.3740	2.6490	2.6490	2.1207	2.1207
H4	3.2800	2.0347	0.9803		4.1536	3.5584	3.5584	2.4089	2.4089
H5	1.0981	2.1714	3.3740	4.1536		1.7827	1.7827	2.5170	2.5170
H6	1.0959	2.1666	2.6490	3.5584	1.7827		1.7763	2.5149	3.0822
H7	1.0959	2.1666	2.6490	3.5584	1.7827	1.7763		3.0822	2.5149
H8	2.1729	1.1023	2.1207	2.4089	2.5170	2.5149	3.0822		1.7875
H9	2.1729	1.1023	2.1207	2.4089	2.5170	3.0822	2.5149	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.849	C1	C2	H8	110.416
C1	C2	H9	110.416	C2	C1	H5	110.545
C2	C1	H6	110.296	C2	C1	H7	110.296
C2	O3	H4	110.875	O3	C2	H8	110.411
O3	C2	H9	110.411	H5	C1	H6	108.686
H5	C1	H7	108.686	H6	C1	H7	108.271
H8	C2	H9	108.348

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYP/LANL2DZ

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	-0.596
2	C	-0.215
3	O	-0.496
4	H	0.344
5	H	0.181
6	H	0.215
7	H	0.215
8	H	0.176
9	H	0.176

	x	y	z	Total
	0.121	2.024	0.000	2.028
CHELPG
AIM
ESP

	x	y	z
x	4.397	-0.119	0.000
y	-0.119	3.648	0.000
z	0.000	0.000	3.253

<r²>	55.118
(<r²>)^1/2	7.424

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYP/LANL2DZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)