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	hartrees
Energy at 0K	-30.161430
Energy at 298.15K	-30.168252
HF Energy	-30.161430
Nuclear repulsion energy	49.297929

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'	4141	3741	33.65	93.46	0.31	0.47
2	A'	3258	2943	67.15	63.20	0.75	0.85
3	A'	3190	2882	26.69	193.27	0.02	0.04
4	A'	3165	2859	94.90	76.70	0.22	0.36
5	A'	1668	1507	3.33	5.05	0.75	0.86
6	A'	1630	1472	2.97	14.55	0.73	0.84
7	A'	1598	1443	16.70	6.71	0.42	0.59
8	A'	1529	1381	0.20	0.36	0.57	0.73
9	A'	1384	1251	127.54	2.96	0.59	0.74
10	A'	1195	1079	31.60	8.99	0.70	0.82
11	A'	1125	1016	62.42	4.49	0.22	0.37
12	A'	964	871	8.69	10.29	0.28	0.44
13	A'	440	397	12.33	0.37	0.54	0.70
14	A"	3272	2956	76.16	43.48	0.75	0.86
15	A"	3197	2888	80.02	109.02	0.75	0.86
16	A"	1613	1458	3.60	11.62	0.75	0.86
17	A"	1408	1272	0.25	11.53	0.75	0.86
18	A"	1284	1160	6.10	1.08	0.75	0.86
19	A"	874	789	0.60	0.08	0.75	0.86
20	A"	317	287	136.75	2.70	0.75	0.86
21	A"	266	240	24.02	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	-0.417	0.000
C2	0.000	0.554	0.000
O3	-1.199	-0.202	0.000
H4	-1.941	0.386	0.000
H5	2.116	0.127	0.000
H6	1.141	-1.052	0.881
H7	1.141	-1.052	-0.881
H8	0.043	1.194	0.881
H9	0.043	1.194	-0.881

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5237	2.3825	3.2167	1.0877	1.0861	1.0861	2.1573	2.1573
C2	1.5237		1.4166	1.9477	2.1582	2.1577	2.1577	1.0904	1.0904
O3	2.3825	1.4166		0.9467	3.3305	2.6403	2.6403	2.0657	2.0657
H4	3.2167	1.9477	0.9467		4.0645	3.5127	3.5127	2.3161	2.3161
H5	1.0877	2.1582	3.3305	4.0645		1.7655	1.7655	2.4922	2.4922
H6	1.0861	2.1577	2.6403	3.5127	1.7655		1.7612	2.5004	3.0588
H7	1.0861	2.1577	2.6403	3.5127	1.7655	1.7612		3.0588	2.5004
H8	2.1573	1.0904	2.0657	2.3161	2.4922	2.5004	3.0588		1.7625
H9	2.1573	1.0904	2.0657	2.3161	2.4922	3.0588	2.5004	1.7625

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.192	C1	C2	H8	110.123
C1	C2	H9	110.123	C2	C1	H5	110.358
C2	C1	H6	110.415	C2	C1	H7	110.415
C2	O3	H4	109.391	O3	C2	H8	110.285
O3	C2	H9	110.285	H5	C1	H6	108.620
H5	C1	H7	108.620	H6	C1	H7	108.351
H8	C2	H9	107.838

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HF/CEP-121G*

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	-0.486
2	C	-0.008
3	O	-0.667
4	H	0.438
5	H	0.151
6	H	0.163
7	H	0.163
8	H	0.122
9	H	0.122

	x	y	z	Total
	0.096	1.838	0.000	1.841
CHELPG
AIM
ESP

	x	y	z
x	4.313	-0.116	0.000
y	-0.116	3.958	0.000
z	0.000	0.000	3.718

<r²>	47.512
(<r²>)^1/2	6.893

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HF/CEP-121G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)