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	hartrees
Energy at 0K	-154.830828
Energy at 298.15K	-154.837442
HF Energy	-154.830828
Nuclear repulsion energy	81.286887

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'	3642	3590	5.75	121.70	0.31	0.47
2	A'	3076	3032	25.36	62.00	0.75	0.86
3	A'	2995	2953	14.83	111.80	0.01	0.01
4	A'	2901	2860	77.39	116.44	0.11	0.20
5	A'	1512	1490	2.40	4.09	0.57	0.73
6	A'	1485	1463	3.76	28.94	0.74	0.85
7	A'	1433	1413	15.00	6.18	0.71	0.83
8	A'	1375	1355	1.58	1.47	0.62	0.76
9	A'	1259	1241	79.10	8.01	0.75	0.86
10	A'	1098	1082	29.68	5.22	0.54	0.70
11	A'	1019	1004	47.18	3.11	0.14	0.24
12	A'	891	879	11.40	4.55	0.46	0.63
13	A'	406	400	11.16	0.26	0.72	0.84
14	A"	3077	3033	28.25	51.67	0.75	0.86
15	A"	2925	2883	79.02	96.03	0.75	0.86
16	A"	1465	1444	5.59	17.71	0.75	0.86
17	A"	1267	1248	0.34	15.39	0.75	0.86
18	A"	1155	1138	4.20	3.81	0.75	0.86
19	A"	805	793	0.16	0.10	0.75	0.86
20	A"	299	295	92.71	4.68	0.75	0.86
21	A"	246	242	32.73	1.11	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	-0.411	0.000
C2	0.000	0.557	0.000
O3	-1.202	-0.218	0.000
H4	-1.948	0.413	0.000
H5	2.131	0.136	0.000
H6	1.138	-1.057	0.893
H7	1.138	-1.057	-0.893
H8	0.057	1.216	0.894
H9	0.057	1.216	-0.894

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5217	2.3829	3.2287	1.1031	1.1027	1.1027	2.1671	2.1671
C2	1.5217		1.4299	1.9534	2.1723	2.1676	2.1676	1.1123	1.1123
O3	2.3829	1.4299		0.9777	3.3514	2.6408	2.6408	2.1072	2.1072
H4	3.2287	1.9534	0.9777		4.0886	3.5329	3.5329	2.3375	2.3375
H5	1.1031	2.1723	3.3514	4.0886		1.7913	1.7913	2.5039	2.5039
H6	1.1027	2.1676	2.6408	3.5329	1.7913		1.7859	2.5175	3.0874
H7	1.1027	2.1676	2.6408	3.5329	1.7913	1.7859		3.0874	2.5175
H8	2.1671	1.1123	2.1072	2.3375	2.5039	2.5175	3.0874		1.7885
H9	2.1671	1.1123	2.1072	2.3375	2.5039	3.0874	2.5175	1.7885

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.632	C1	C2	H8	109.743
C1	C2	H9	109.743	C2	C1	H5	110.703
C2	C1	H6	110.352	C2	C1	H7	110.352
C2	O3	H4	106.948	O3	C2	H8	111.356
O3	C2	H9	111.356	H5	C1	H6	108.603
H5	C1	H7	108.603	H6	C1	H7	108.157
H8	C2	H9	107.014

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBEPBE/6-31G*

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	-0.484
2	C	-0.079
3	O	-0.579
4	H	0.385
5	H	0.155
6	H	0.171
7	H	0.171
8	H	0.130
9	H	0.130

	x	y	z	Total
	-0.059	1.495	0.000	1.496
CHELPG
AIM
ESP

	x	y	z
x	4.526	-0.156	0.000
y	-0.156	3.984	0.000
z	0.000	0.000	3.619

<r²>	54.445
(<r²>)^1/2	7.379

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBEPBE/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)