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	hartrees
Energy at 0K	-154.984777
Energy at 298.15K	-154.991486
HF Energy	-154.984777
Nuclear repulsion energy	81.894517

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'	3860	3661	18.76	101.58	0.31	0.47
2	A'	3161	2998	28.98	60.95	0.75	0.86
3	A'	3078	2920	15.35	110.31	0.01	0.02
4	A'	3007	2852	73.59	106.79	0.12	0.22
5	A'	1569	1488	2.71	5.58	0.66	0.79
6	A'	1539	1460	3.29	24.84	0.75	0.86
7	A'	1496	1419	15.23	5.55	0.59	0.74
8	A'	1434	1360	1.76	0.95	0.69	0.82
9	A'	1309	1242	97.22	6.07	0.74	0.85
10	A'	1155	1096	32.06	5.71	0.61	0.76
11	A'	1063	1008	47.30	3.09	0.18	0.30
12	A'	929	881	6.73	6.28	0.39	0.56
13	A'	425	403	12.04	0.28	0.64	0.78
14	A"	3165	3002	30.67	50.54	0.75	0.86
15	A"	3038	2881	76.46	91.29	0.75	0.86
16	A"	1520	1442	5.43	17.68	0.75	0.86
17	A"	1324	1256	0.06	15.19	0.75	0.86
18	A"	1205	1143	5.55	2.48	0.75	0.86
19	A"	837	794	0.01	0.05	0.75	0.86
20	A"	307	291	114.47	3.99	0.75	0.86
21	A"	254	241	25.68	0.48	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	-0.415	0.000
C2	0.000	0.553	0.000
O3	-1.194	-0.207	0.000
H4	-1.938	0.405	0.000
H5	2.118	0.128	0.000
H6	1.129	-1.055	0.887
H7	1.129	-1.055	-0.887
H8	0.055	1.203	0.887
H9	0.055	1.203	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5167	2.3708	3.2123	1.0947	1.0940	1.0940	2.1551	2.1551
C2	1.5167		1.4158	1.9441	2.1606	2.1552	2.1552	1.1016	1.1016
O3	2.3708	1.4158		0.9636	3.3294	2.6268	2.6268	2.0829	2.0829
H4	3.2123	1.9441	0.9636		4.0661	3.5104	3.5104	2.3236	2.3236
H5	1.0947	2.1606	3.3294	4.0661		1.7786	1.7786	2.4904	2.4904
H6	1.0940	2.1552	2.6268	3.5104	1.7786		1.7734	2.5004	3.0658
H7	1.0940	2.1552	2.6268	3.5104	1.7786	1.7734		3.0658	2.5004
H8	2.1551	1.1016	2.0829	2.3236	2.4904	2.5004	3.0658		1.7749
H9	2.1551	1.1016	2.0829	2.3236	2.4904	3.0658	2.5004	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.847	C1	C2	H8	109.780
C1	C2	H9	109.780	C2	C1	H5	110.618
C2	C1	H6	110.236	C2	C1	H7	110.236
C2	O3	H4	108.076	O3	C2	H8	111.051
O3	C2	H9	111.051	H5	C1	H6	108.701
H5	C1	H7	108.701	H6	C1	H7	108.290
H8	C2	H9	107.333

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: wB97X-D/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	-0.502
2	C	-0.061
3	O	-0.634
4	H	0.407
5	H	0.160
6	H	0.178
7	H	0.178
8	H	0.137
9	H	0.137

	x	y	z	Total
	-0.014	1.613	0.000	1.613
CHELPG
AIM
ESP

	x	y	z
x	4.261	-0.123	0.000
y	-0.123	3.828	0.000
z	0.000	0.000	3.546

<r²>	53.826
(<r²>)^1/2	7.337

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: wB97X-D/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)