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	hartrees
Energy at 0K	-152.777146
Energy at 298.15K	-152.783671
HF Energy	-152.727412
Nuclear repulsion energy	79.904997

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'	3783	3783	45.13	52.28	0.30	0.46
2	A'	3533	3533	1.30	27.78	0.75	0.86
3	A'	3358	3358	0.98	37.97	0.02	0.03
4	A'	3286	3286	15.22	38.27	0.15	0.26
5	A'	1724	1724	0.56	0.28	0.73	0.85
6	A'	1703	1703	3.73	26.53	0.75	0.86
7	A'	1647	1647	7.33	6.80	0.72	0.84
8	A'	1582	1582	0.52	2.62	0.74	0.85
9	A'	1442	1442	34.09	8.65	0.75	0.86
10	A'	1225	1225	1.89	5.45	0.47	0.64
11	A'	1125	1125	7.94	3.50	0.35	0.52
12	A'	987	987	0.30	6.74	0.30	0.46
13	A'	404	404	5.65	0.38	0.67	0.80
14	A"	3536	3536	1.61	22.47	0.75	0.86
15	A"	3388	3388	20.06	32.93	0.75	0.86
16	A"	1700	1700	1.68	16.32	0.75	0.86
17	A"	1395	1395	0.02	13.40	0.75	0.86
18	A"	1237	1237	7.14	4.03	0.75	0.86
19	A"	886	886	0.26	0.01	0.75	0.86
20	A"	346	346	65.56	8.04	0.75	0.86
21	A"	205	205	2.17	0.06	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.200	-0.424	0.000
C2	0.000	0.566	0.000
O3	-1.233	-0.226	0.000
H4	-1.945	0.507	0.000
H5	2.150	0.130	0.000
H6	1.165	-1.066	0.892
H7	1.165	-1.066	-0.892
H8	0.066	1.225	0.896
H9	0.066	1.225	-0.896

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5559	2.4415	3.2800	1.0997	1.0994	1.0994	2.1929	2.1929
C2	1.5559		1.4655	1.9458	2.1935	2.1943	2.1943	1.1139	1.1139
O3	2.4415	1.4655		1.0215	3.4018	2.6931	2.6931	2.1433	2.1433
H4	3.2800	1.9458	1.0215		4.1121	3.5972	3.5972	2.3152	2.3152
H5	1.0997	2.1935	3.4018	4.1121		1.7878	1.7878	2.5188	2.5188
H6	1.0994	2.1943	2.6931	3.5972	1.7878		1.7847	2.5404	3.1066
H7	1.0994	2.1943	2.6931	3.5972	1.7878	1.7847		3.1066	2.5404
H8	2.1929	1.1139	2.1433	2.3152	2.5188	2.5404	3.1066		1.7915
H9	2.1929	1.1139	2.1433	2.3152	2.5188	3.1066	2.5404	1.7915

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.775	C1	C2	H8	109.326
C1	C2	H9	109.326	C2	C1	H5	110.196
C2	C1	H6	110.271	C2	C1	H7	110.271
C2	O3	H4	101.461	O3	C2	H8	111.663
O3	C2	H9	111.663	H5	C1	H6	108.768
H5	C1	H7	108.768	H6	C1	H7	108.520
H8	C2	H9	107.059

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B2PLYP/STO-3G

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	-0.204
2	C	-0.028
3	O	-0.248
4	H	0.159
5	H	0.069
6	H	0.073
7	H	0.073
8	H	0.053
9	H	0.053

	x	y	z	Total
	0.124	1.317	0.000	1.323
CHELPG
AIM
ESP

	x	y	z
x	2.574	-0.142	0.000
y	-0.142	1.955	0.000
z	0.000	0.000	1.642

<r²>	55.280
(<r²>)^1/2	7.435

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B2PLYP/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)