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	hartrees
Energy at 0K	-154.855512
Energy at 298.15K	-154.862079
HF Energy	-154.855512
Nuclear repulsion energy	81.173112

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'	3728	3686	18.66	114.02	0.26	0.41
2	A'	3068	3033	23.23	66.67	0.75	0.85
3	A'	2986	2952	16.31	149.81	0.00	0.01
4	A'	2915	2881	78.42	135.64	0.09	0.16
5	A'	1478	1461	1.46	3.35	0.74	0.85
6	A'	1456	1440	4.53	14.36	0.73	0.85
7	A'	1399	1383	17.64	3.20	0.55	0.71
8	A'	1351	1335	1.81	0.30	0.59	0.74
9	A'	1226	1212	66.15	3.86	0.74	0.85
10	A'	1073	1061	38.61	6.40	0.47	0.64
11	A'	1008	997	54.08	4.48	0.20	0.33
12	A'	878	868	15.61	4.63	0.35	0.52
13	A'	405	401	12.09	0.35	0.62	0.77
14	A"	3072	3037	25.97	50.54	0.75	0.86
15	A"	2946	2913	56.87	118.18	0.75	0.86
16	A"	1438	1422	8.52	9.18	0.75	0.86
17	A"	1254	1240	0.37	8.74	0.75	0.86
18	A"	1138	1125	3.35	0.77	0.75	0.86
19	A"	795	786	0.29	0.22	0.75	0.86
20	A"	281	277	91.04	1.54	0.75	0.86
21	A"	234	232	48.16	0.24	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.180	-0.402	0.000
C2	0.000	0.558	0.000
O3	-1.204	-0.226	0.000
H4	-1.966	0.381	0.000
H5	2.131	0.157	0.000
H6	1.153	-1.047	0.893
H7	1.153	-1.047	-0.893
H8	0.041	1.212	0.896
H9	0.041	1.212	-0.896

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5210	2.3907	3.2415	1.1026	1.1021	1.1021	2.1683	2.1683
C2	1.5210		1.4370	1.9737	2.1682	2.1690	2.1690	1.1098	1.1098
O3	2.3907	1.4370		0.9737	3.3569	2.6516	2.6516	2.1026	2.1026
H4	3.2415	1.9737	0.9737		4.1026	3.5448	3.5448	2.3498	2.3498
H5	1.1026	2.1682	3.3569	4.1026		1.7893	1.7893	2.5061	2.5061
H6	1.1021	2.1690	2.6516	3.5448	1.7893		1.7859	2.5175	3.0884
H7	1.1021	2.1690	2.6516	3.5448	1.7893	1.7859		3.0884	2.5175
H8	2.1683	1.1098	2.1026	2.3498	2.5061	2.5175	3.0884		1.7922
H9	2.1683	1.1098	2.1026	2.3498	2.5061	3.0884	2.5175	1.7922

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.810	C1	C2	H8	110.031
C1	C2	H9	110.031	C2	C1	H5	110.450
C2	C1	H6	110.543	C2	C1	H7	110.543
C2	O3	H4	108.377	O3	C2	H8	110.642
O3	C2	H9	110.642	H5	C1	H6	108.498
H5	C1	H7	108.498	H6	C1	H7	108.236
H8	C2	H9	107.696

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBEPBE/6-31+G**

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	-0.490
2	C	-0.179
3	O	-0.493
4	H	0.341
5	H	0.166
6	H	0.183
7	H	0.183
8	H	0.144
9	H	0.144

	x	y	z	Total
	0.124	1.713	0.000	1.717
CHELPG
AIM
ESP

	x	y	z
x	5.108	-0.090	0.000
y	-0.090	4.629	0.000
z	0.000	0.000	4.276

<r²>	55.078
(<r²>)^1/2	7.421

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBEPBE/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)