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	hartrees
Energy at 0K	-155.045058
Energy at 298.15K	-155.051707
Nuclear repulsion energy	81.974006

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3860	3712	26.41
2	A'	3119	2999	25.98
3	A'	3043	2926	15.66
4	A'	2977	2863	69.51
5	A'	1523	1465	1.50
6	A'	1494	1437	2.59
7	A'	1454	1399	10.97
8	A'	1396	1343	3.01
9	A'	1272	1223	72.34
10	A'	1119	1076	37.31
11	A'	1040	1000	51.34
12	A'	907	872	10.12
13	A'	416	400	10.77
14	A"	3121	3001	29.42
15	A"	3003	2888	54.34
16	A"	1476	1419	6.07
17	A"	1299	1249	0.01
18	A"	1177	1132	3.95
19	A"	818	787	0.23
20	A"	280	270	80.54
21	A"	241	232	35.72

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	-0.406	0.000
C2	0.000	0.550	0.000
O3	-1.196	-0.214	0.000
H4	-1.942	0.389	0.000
H5	2.113	0.143	0.000
H6	1.141	-1.045	0.884
H7	1.141	-1.045	-0.884
H8	0.048	1.199	0.885
H9	0.048	1.199	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5106	2.3735	3.2119	1.0915	1.0910	1.0910	2.1486	2.1486
C2	1.5106		1.4191	1.9490	2.1521	2.1511	2.1511	1.0983	1.0983
O3	2.3735	1.4191		0.9594	3.3284	2.6334	2.6334	2.0798	2.0798
H4	3.2119	1.9490	0.9594		4.0630	3.5137	3.5137	2.3236	2.3236
H5	1.0915	2.1521	3.3284	4.0630		1.7711	1.7711	2.4827	2.4827
H6	1.0910	2.1511	2.6334	3.5137	1.7711		1.7676	2.4959	3.0591
H7	1.0910	2.1511	2.6334	3.5137	1.7711	1.7676		3.0591	2.4959
H8	2.1486	1.0983	2.0798	2.3236	2.4827	2.4959	3.0591		1.7698
H9	2.1486	1.0983	2.0798	2.3236	2.4827	3.0591	2.4959	1.7698

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.181	C1	C2	H8	109.883
C1	C2	H9	109.883	C2	C1	H5	110.558
C2	C1	H6	110.516	C2	C1	H7	110.516
C2	O3	H4	108.503	O3	C2	H8	110.771
O3	C2	H9	110.771	H5	C1	H6	108.482
H5	C1	H7	108.482	H6	C1	H7	108.213
H8	C2	H9	107.355

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3PW91/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	-0.262
2	C	0.047
3	O	-0.335
4	H	0.191
5	H	0.080
6	H	0.094
7	H	0.094
8	H	0.046
9	H	0.046

	x	y	z	Total
	0.018	1.513	0.000	1.513
CHELPG
AIM
ESP

<r²>	54.003
(<r²>)^1/2	7.349

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)