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	hartrees
Energy at 0K	-154.920750
Energy at 298.15K	-154.927397
HF Energy	-154.920750
Nuclear repulsion energy	82.063933

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'	3887	3737	33.32	104.84	0.21	0.34
2	A'	3131	3011	22.66	54.59	0.74	0.85
3	A'	3052	2935	14.17	179.17	0.00	0.00
4	A'	2997	2881	65.37	146.92	0.06	0.12
5	A'	1519	1461	1.96	2.59	0.70	0.82
6	A'	1492	1434	2.79	6.38	0.75	0.86
7	A'	1450	1394	11.98	1.30	0.49	0.66
8	A'	1392	1338	2.86	0.06	0.43	0.60
9	A'	1270	1221	69.00	0.77	0.72	0.83
10	A'	1124	1081	46.62	5.29	0.52	0.68
11	A'	1047	1007	44.92	5.49	0.11	0.20
12	A'	911	876	10.97	4.76	0.19	0.32
13	A'	417	401	11.01	0.31	0.61	0.76
14	A"	3132	3012	26.09	40.16	0.75	0.86
15	A"	3026	2910	43.58	97.01	0.75	0.86
16	A"	1474	1417	6.74	4.41	0.75	0.86
17	A"	1299	1249	0.01	3.54	0.75	0.86
18	A"	1177	1132	3.33	0.43	0.75	0.86
19	A"	814	783	0.35	0.16	0.75	0.86
20	A"	280	270	76.57	1.12	0.75	0.86
21	A"	237	228	39.08	0.29	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.402	0.000
C2	0.000	0.550	0.000
O3	-1.193	-0.217	0.000
H4	-1.944	0.379	0.000
H5	2.111	0.150	0.000
H6	1.141	-1.041	0.884
H7	1.141	-1.041	-0.884
H8	0.041	1.197	0.886
H9	0.041	1.197	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5076	2.3690	3.2089	1.0915	1.0912	1.0912	2.1478	2.1478
C2	1.5076		1.4182	1.9512	2.1483	2.1481	2.1481	1.0976	1.0976
O3	2.3690	1.4182		0.9582	3.3238	2.6280	2.6280	2.0749	2.0749
H4	3.2089	1.9512	0.9582		4.0608	3.5086	3.5086	2.3223	2.3223
H5	1.0915	2.1483	3.3238	4.0608		1.7719	1.7719	2.4829	2.4829
H6	1.0912	2.1481	2.6280	3.5086	1.7719		1.7686	2.4931	3.0577
H7	1.0912	2.1481	2.6280	3.5086	1.7719	1.7686		3.0577	2.4931
H8	2.1478	1.0976	2.0749	2.3223	2.4829	2.4931	3.0577		1.7720
H9	2.1478	1.0976	2.0749	2.3223	2.4829	3.0577	2.4931	1.7720

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.090	C1	C2	H8	110.066
C1	C2	H9	110.066	C2	C1	H5	110.467
C2	C1	H6	110.471	C2	C1	H7	110.471
C2	O3	H4	108.845	O3	C2	H8	110.486
O3	C2	H9	110.486	H5	C1	H6	108.546
H5	C1	H7	108.546	H6	C1	H7	108.272
H8	C2	H9	107.653

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBE1PBE/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	-0.716
2	C	-0.091
3	O	-0.432
4	H	0.109
5	H	0.240
6	H	0.237
7	H	0.237
8	H	0.207
9	H	0.207

	x	y	z	Total
	0.106	1.545	0.000	1.549
CHELPG
AIM
ESP

	x	y	z
x	5.460	-0.139	0.000
y	-0.139	4.916	0.000
z	0.000	0.000	4.546

<r²>	54.041
(<r²>)^1/2	7.351

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBE1PBE/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)