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	hartrees
Energy at 0K	-155.104847
Energy at 298.15K	-155.111462
HF Energy	-155.104847
Nuclear repulsion energy	81.722478

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'	3795	3675	17.45	113.18	0.27	0.43
2	A'	3101	3003	32.42	61.08	0.75	0.86
3	A'	3032	2936	17.63	155.47	0.00	0.01
4	A'	2969	2875	71.67	136.39	0.09	0.16
5	A'	1535	1486	0.85	2.80	0.64	0.78
6	A'	1511	1463	2.44	13.18	0.75	0.86
7	A'	1451	1405	11.97	2.81	0.41	0.58
8	A'	1406	1362	0.91	0.15	0.56	0.71
9	A'	1269	1229	66.29	2.38	0.75	0.86
10	A'	1100	1065	23.73	5.61	0.54	0.70
11	A'	1027	995	62.43	4.72	0.15	0.26
12	A'	896	867	13.79	5.22	0.30	0.46
13	A'	404	391	10.33	0.30	0.71	0.83
14	A"	3105	3007	36.62	45.77	0.75	0.86
15	A"	2995	2900	58.07	103.54	0.75	0.86
16	A"	1493	1446	5.01	7.66	0.75	0.86
17	A"	1297	1256	0.03	6.49	0.75	0.86
18	A"	1178	1140	3.41	1.43	0.75	0.86
19	A"	811	785	0.07	0.08	0.75	0.86
20	A"	275	266	71.82	2.28	0.75	0.86
21	A"	235	228	40.46	0.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	-0.402	0.000
C2	0.000	0.557	0.000
O3	-1.197	-0.223	0.000
H4	-1.949	0.378	0.000
H5	2.116	0.150	0.000
H6	1.143	-1.040	0.885
H7	1.143	-1.040	-0.885
H8	0.040	1.203	0.887
H9	0.040	1.203	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5157	2.3771	3.2189	1.0923	1.0916	1.0916	2.1564	2.1564
C2	1.5157		1.4290	1.9577	2.1552	2.1547	2.1547	1.0981	1.0981
O3	2.3771	1.4290		0.9633	3.3341	2.6320	2.6320	2.0860	2.0860
H4	3.2189	1.9577	0.9633		4.0721	3.5157	3.5157	2.3290	2.3290
H5	1.0923	2.1552	3.3341	4.0721		1.7736	1.7736	2.4920	2.4920
H6	1.0916	2.1547	2.6320	3.5157	1.7736		1.7702	2.5003	3.0647
H7	1.0916	2.1547	2.6320	3.5157	1.7736	1.7702		3.0647	2.5003
H8	2.1564	1.0981	2.0860	2.3290	2.4920	2.5003	3.0647		1.7743
H9	2.1564	1.0981	2.0860	2.3290	2.4920	3.0647	2.5003	1.7743

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.619	C1	C2	H8	110.146
C1	C2	H9	110.146	C2	C1	H5	110.399
C2	C1	H6	110.405	C2	C1	H7	110.405
C2	O3	H4	108.258	O3	C2	H8	110.584
O3	C2	H9	110.584	H5	C1	H6	108.607
H5	C1	H7	108.607	H6	C1	H7	108.358
H8	C2	H9	107.776

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: TPSSh/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	-0.211
2	C	0.075
3	O	-0.349
4	H	0.197
5	H	0.063
6	H	0.078
7	H	0.078
8	H	0.035
9	H	0.035

	x	y	z	Total
	0.023	1.507	0.000	1.507
CHELPG
AIM
ESP

	x	y	z
x	5.137	-0.199	0.000
y	-0.199	4.566	0.000
z	0.000	0.000	4.146

<r²>	54.236
(<r²>)^1/2	7.364

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: TPSSh/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)