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	hartrees
Energy at 0K	-154.905765
Energy at 298.15K	-154.912318
HF Energy	-154.905765
Nuclear repulsion energy	81.356962

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'	3716	3674	20.44	123.72	0.21	0.35
2	A'	3046	3012	22.08	59.41	0.74	0.85
3	A'	2973	2939	15.06	187.59	0.00	0.00
4	A'	2904	2872	69.23	163.17	0.06	0.11
5	A'	1469	1452	1.42	2.51	0.67	0.80
6	A'	1446	1430	3.07	7.56	0.75	0.85
7	A'	1394	1378	11.64	1.03	0.68	0.81
8	A'	1346	1331	2.57	0.15	0.38	0.56
9	A'	1229	1215	55.85	1.17	0.54	0.70
10	A'	1067	1055	34.63	6.00	0.43	0.60
11	A'	1005	994	54.92	5.61	0.12	0.21
12	A'	871	862	16.06	4.08	0.21	0.35
13	A'	404	399	10.64	0.34	0.64	0.78
14	A"	3047	3013	25.82	44.86	0.75	0.86
15	A"	2929	2896	46.08	110.75	0.75	0.86
16	A"	1428	1412	6.63	4.61	0.75	0.86
17	A"	1251	1237	0.09	3.71	0.75	0.86
18	A"	1133	1121	2.42	0.62	0.75	0.86
19	A"	790	781	0.46	0.27	0.75	0.86
20	A"	272	269	70.96	1.43	0.75	0.86
21	A"	225	223	36.55	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	-0.398	0.000
C2	0.000	0.555	0.000
O3	-1.204	-0.228	0.000
H4	-1.960	0.379	0.000
H5	2.124	0.163	0.000
H6	1.156	-1.041	0.890
H7	1.156	-1.041	-0.890
H8	0.038	1.207	0.893
H9	0.038	1.207	-0.893

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5162	2.3889	3.2342	1.0988	1.0984	1.0984	2.1622	2.1622
C2	1.5162		1.4359	1.9680	2.1604	2.1625	2.1625	1.1057	1.1057
O3	2.3889	1.4359		0.9701	3.3508	2.6498	2.6498	2.0965	2.0965
H4	3.2342	1.9680	0.9701		4.0903	3.5384	3.5384	2.3392	2.3392
H5	1.0988	2.1604	3.3508	4.0903		1.7829	1.7829	2.4983	2.4983
H6	1.0984	2.1625	2.6498	3.5384	1.7829		1.7804	2.5106	3.0792
H7	1.0984	2.1625	2.6498	3.5384	1.7829	1.7804		3.0792	2.5106
H8	2.1622	1.1057	2.0965	2.3392	2.4983	2.5106	3.0792		1.7851
H9	2.1622	1.1057	2.0965	2.3392	2.4983	3.0792	2.5106	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.010	C1	C2	H8	110.119
C1	C2	H9	110.119	C2	C1	H5	110.387
C2	C1	H6	110.582	C2	C1	H7	110.582
C2	O3	H4	108.205	O3	C2	H8	110.477
O3	C2	H9	110.477	H5	C1	H6	108.471
H5	C1	H7	108.471	H6	C1	H7	108.275
H8	C2	H9	107.650

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

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	-0.613
2	C	-0.036
3	O	-0.414
4	H	0.109
5	H	0.210
6	H	0.202
7	H	0.202
8	H	0.170
9	H	0.170

	x	y	z	Total
	0.128	1.508	0.000	1.513
CHELPG
AIM
ESP

	x	y	z
x	5.853	-0.143	0.000
y	-0.143	5.233	0.000
z	0.000	0.000	4.827

<r²>	54.929
(<r²>)^1/2	7.411

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBEPBEultrafine/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)