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	hartrees
Energy at 0K	-154.146527
Energy at 298.15K	-154.153340
HF Energy	-154.146527
Nuclear repulsion energy	82.493272

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'	4171	3797	56.84	84.35	0.22	0.36
2	A'	3224	2935	48.23	52.22	0.75	0.86
3	A'	3164	2880	20.68	204.21	0.01	0.01
4	A'	3133	2852	73.74	104.42	0.11	0.19
5	A'	1652	1504	1.90	2.61	0.75	0.85
6	A'	1616	1472	2.62	5.03	0.74	0.85
7	A'	1583	1441	14.28	2.58	0.33	0.50
8	A'	1523	1387	0.31	0.01	0.62	0.77
9	A'	1371	1248	100.49	0.77	0.51	0.68
10	A'	1199	1092	35.37	6.09	0.58	0.74
11	A'	1119	1019	61.49	4.32	0.19	0.32
12	A'	964	878	7.30	9.20	0.17	0.29
13	A'	447	407	11.27	0.35	0.50	0.66
14	A"	3234	2944	54.73	34.05	0.75	0.86
15	A"	3154	2871	53.50	92.46	0.75	0.86
16	A"	1598	1455	4.78	4.33	0.75	0.86
17	A"	1411	1285	0.21	3.58	0.75	0.86
18	A"	1284	1169	4.78	0.24	0.75	0.86
19	A"	877	798	0.00	0.05	0.75	0.86
20	A"	298	271	80.80	0.86	0.75	0.86
21	A"	260	237	50.32	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	-0.415	0.000
C2	0.000	0.547	0.000
O3	-1.191	-0.197	0.000
H4	-1.935	0.376	0.000
H5	2.104	0.129	0.000
H6	1.136	-1.049	0.878
H7	1.136	-1.049	-0.878
H8	0.045	1.187	0.878
H9	0.045	1.187	-0.878

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5125	2.3680	3.2014	1.0841	1.0829	1.0829	2.1438	2.1438
C2	1.5125		1.4047	1.9429	2.1453	2.1465	2.1465	1.0869	1.0869
O3	2.3680	1.4047		0.9394	3.3115	2.6287	2.6287	2.0526	2.0526
H4	3.2014	1.9429	0.9394		4.0471	3.4974	3.4974	2.3126	2.3126
H5	1.0841	2.1453	3.3115	4.0471		1.7595	1.7595	2.4759	2.4759
H6	1.0829	2.1465	2.6287	3.4974	1.7595		1.7556	2.4875	3.0445
H7	1.0829	2.1465	2.6287	3.4974	1.7595	1.7556		3.0445	2.4875
H8	2.1438	1.0869	2.0526	2.3126	2.4759	2.4875	3.0445		1.7552
H9	2.1438	1.0869	2.0526	2.3126	2.4759	3.0445	2.4875	1.7552

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.474	C1	C2	H8	110.044
C1	C2	H9	110.044	C2	C1	H5	110.329
C2	C1	H6	110.494	C2	C1	H7	110.494
C2	O3	H4	110.385	O3	C2	H8	110.293
O3	C2	H9	110.293	H5	C1	H6	108.575
H5	C1	H7	108.575	H6	C1	H7	108.308
H8	C2	H9	107.694

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HF/aug-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	-0.937
2	C	-0.142
3	O	-0.522
4	H	0.126
5	H	0.308
6	H	0.298
7	H	0.298
8	H	0.285
9	H	0.285

	x	y	z	Total
	0.123	1.644	0.000	1.649
CHELPG
AIM
ESP

	x	y	z
x	4.954	-0.127	0.000
y	-0.127	4.487	0.000
z	0.000	0.000	4.178

<r²>	53.751
(<r²>)^1/2	7.331

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HF/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)