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	hartrees
Energy at 0K	-155.050546
Energy at 298.15K	-155.057188
HF Energy	-155.050546
Nuclear repulsion energy	81.497560

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'	3744	3641	14.52	118.62	0.30	0.46
2	A'	3118	3032	31.63	71.59	0.75	0.86
3	A'	3037	2953	19.16	147.41	0.01	0.02
4	A'	2958	2877	80.38	134.36	0.11	0.20
5	A'	1516	1474	1.78	3.58	0.63	0.78
6	A'	1493	1452	2.09	21.97	0.75	0.85
7	A'	1452	1412	13.66	5.05	0.53	0.69
8	A'	1390	1352	0.11	0.59	0.64	0.78
9	A'	1270	1235	74.15	4.46	0.75	0.86
10	A'	1107	1076	31.00	5.65	0.65	0.79
11	A'	1036	1007	48.15	4.60	0.14	0.24
12	A'	904	879	14.43	5.10	0.39	0.56
13	A'	403	392	10.04	0.30	0.74	0.85
14	A"	3121	3035	34.70	58.92	0.75	0.86
15	A"	2986	2903	81.33	115.80	0.75	0.86
16	A"	1471	1431	4.53	13.55	0.75	0.86
17	A"	1286	1251	0.07	9.78	0.75	0.86
18	A"	1168	1135	3.82	2.90	0.75	0.86
19	A"	813	791	0.02	0.08	0.75	0.86
20	A"	291	283	78.49	3.60	0.75	0.86
21	A"	245	239	32.91	1.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	-0.409	0.000
C2	0.000	0.559	0.000
O3	-1.196	-0.220	0.000
H4	-1.943	0.400	0.000
H5	2.127	0.137	0.000
H6	1.132	-1.054	0.892
H7	1.132	-1.054	-0.892
H8	0.051	1.214	0.894
H9	0.051	1.214	-0.894

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5187	2.3737	3.2165	1.1018	1.1015	1.1015	2.1649	2.1649
C2	1.5187		1.4273	1.9496	2.1687	2.1630	2.1630	1.1093	1.1093
O3	2.3737	1.4273		0.9706	3.3423	2.6287	2.6287	2.0999	2.0999
H4	3.2165	1.9496	0.9706		4.0787	3.5162	3.5162	2.3318	2.3318
H5	1.1018	2.1687	3.3423	4.0787		1.7901	1.7901	2.5043	2.5043
H6	1.1015	2.1630	2.6287	3.5162	1.7901		1.7843	2.5125	3.0826
H7	1.1015	2.1630	2.6287	3.5162	1.7901	1.7843		3.0826	2.5125
H8	2.1649	1.1093	2.0999	2.3318	2.5043	2.5125	3.0826		1.7877
H9	2.1649	1.1093	2.0999	2.3318	2.5043	3.0826	2.5125	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.320	C1	C2	H8	109.953
C1	C2	H9	109.953	C2	C1	H5	110.696
C2	C1	H6	110.265	C2	C1	H7	110.265
C2	O3	H4	107.252	O3	C2	H8	111.131
O3	C2	H9	111.131	H5	C1	H6	108.681
H5	C1	H7	108.681	H6	C1	H7	108.189
H8	C2	H9	107.367

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: TPSSh/cc-pVDZ

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	-0.068
2	C	0.070
3	O	-0.289
4	H	0.144
5	H	0.027
6	H	0.042
7	H	0.042
8	H	0.016
9	H	0.016

	x	y	z	Total
	-0.061	1.465	0.000	1.466
CHELPG
AIM
ESP

	x	y	z
x	4.661	-0.205	0.000
y	-0.205	4.131	0.000
z	0.000	0.000	3.731

<r²>	54.217
(<r²>)^1/2	7.363

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: TPSSh/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)