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	hartrees
Energy at 0K	-152.834046
Energy at 298.15K	-152.840485
HF Energy	-152.834046
Nuclear repulsion energy	79.471759

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'	3565	3257	46.06	51.38	0.30	0.46
2	A'	3422	3127	1.17	28.15	0.75	0.86
3	A'	3253	2972	1.02	39.53	0.01	0.02
4	A'	3135	2864	24.82	43.93	0.11	0.20
5	A'	1658	1514	0.92	0.43	0.69	0.82
6	A'	1636	1495	4.98	27.14	0.75	0.86
7	A'	1576	1439	7.52	7.10	0.68	0.81
8	A'	1515	1384	0.28	3.10	0.71	0.83
9	A'	1376	1257	34.50	9.63	0.74	0.85
10	A'	1169	1068	4.18	4.08	0.42	0.60
11	A'	1073	980	10.43	3.23	0.28	0.44
12	A'	943	861	0.61	4.83	0.33	0.50
13	A'	392	358	5.86	0.34	0.69	0.82
14	A"	3425	3129	1.70	22.55	0.75	0.86
15	A"	3223	2945	27.76	36.24	0.75	0.86
16	A"	1634	1492	2.94	15.84	0.75	0.86
17	A"	1332	1217	0.29	12.53	0.75	0.86
18	A"	1183	1080	5.30	4.50	0.75	0.86
19	A"	853	780	1.17	0.02	0.75	0.86
20	A"	344	314	61.97	8.34	0.75	0.86
21	A"	198	181	2.30	0.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.203	-0.421	0.000
C2	0.000	0.569	0.000
O3	-1.238	-0.236	0.000
H4	-1.952	0.519	0.000
H5	2.156	0.139	0.000
H6	1.170	-1.066	0.897
H7	1.170	-1.066	-0.897
H8	0.073	1.235	0.901
H9	0.073	1.235	-0.901

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5571	2.4478	3.2919	1.1060	1.1057	1.1057	2.1979	2.1979
C2	1.5571		1.4765	1.9530	2.1987	2.2013	2.2013	1.1236	1.1236
O3	2.4478	1.4765		1.0389	3.4152	2.7009	2.7009	2.1668	2.1668
H4	3.2919	1.9530	1.0389		4.1262	3.6148	3.6148	2.3297	2.3297
H5	1.1060	2.1987	3.4152	4.1262		1.7973	1.7973	2.5209	2.5209
H6	1.1057	2.2013	2.7009	3.6148	1.7973		1.7947	2.5494	3.1201
H7	1.1057	2.2013	2.7009	3.6148	1.7973	1.7947		3.1201	2.5494
H8	2.1979	1.1236	2.1668	2.3297	2.5209	2.5494	3.1201		1.8030
H9	2.1979	1.1236	2.1668	2.3297	2.5209	3.1201	2.5494	1.8030

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.558	C1	C2	H8	109.080
C1	C2	H9	109.080	C2	C1	H5	110.143
C2	C1	H6	110.369	C2	C1	H7	110.369
C2	O3	H4	100.423	O3	C2	H8	112.181
O3	C2	H9	112.181	H5	C1	H6	108.705
H5	C1	H7	108.705	H6	C1	H7	108.498
H8	C2	H9	106.706

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBEPBE/STO-3G

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	-0.237
2	C	-0.067
3	O	-0.228
4	H	0.159
5	H	0.080
6	H	0.084
7	H	0.084
8	H	0.062
9	H	0.062

	x	y	z	Total
	0.072	1.237	0.000	1.240
CHELPG
AIM
ESP

	x	y	z
x	2.639	-0.131	0.000
y	-0.131	2.010	0.000
z	0.000	0.000	1.655

<r²>	55.518
(<r²>)^1/2	7.451

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBEPBE/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)