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	hartrees
Energy at 0K	-154.181075
Energy at 298.15K	-154.187752
HF Energy	-154.181075
Nuclear repulsion energy	80.838936

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'	3464	3342	1.66	142.69	0.32	0.48
2	A'	3134	3024	24.97	55.06	0.75	0.86
3	A'	3066	2958	12.07	98.54	0.01	0.03
4	A'	2984	2880	58.64	99.96	0.14	0.25
5	A'	1596	1540	2.00	5.74	0.68	0.81
6	A'	1572	1516	6.06	32.95	0.75	0.86
7	A'	1472	1420	8.02	3.76	0.67	0.80
8	A'	1458	1407	8.50	2.76	0.69	0.82
9	A'	1291	1246	68.69	11.09	0.75	0.86
10	A'	1116	1077	2.51	6.31	0.44	0.61
11	A'	1001	966	58.85	2.24	0.23	0.37
12	A'	895	864	10.56	7.09	0.34	0.51
13	A'	399	385	14.18	0.32	0.74	0.85
14	A"	3140	3030	28.52	42.66	0.75	0.86
15	A"	3006	2901	74.82	86.32	0.75	0.86
16	A"	1551	1496	5.68	21.31	0.75	0.86
17	A"	1327	1281	1.61	15.46	0.75	0.86
18	A"	1182	1141	3.59	8.02	0.75	0.86
19	A"	864	833	0.26	0.05	0.75	0.86
20	A"	313	302	125.03	9.15	0.75	0.86
21	A"	241	232	17.85	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	-0.390	0.000
C2	0.000	0.581	0.000
O3	-1.199	-0.256	0.000
H4	-1.990	0.348	0.000
H5	2.131	0.153	0.000
H6	1.128	-1.027	0.887
H7	1.128	-1.027	-0.887
H8	0.052	1.229	0.889
H9	0.052	1.229	-0.889

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5291	2.3835	3.2557	1.0945	1.0937	1.0937	2.1649	2.1649
C2	1.5291		1.4621	2.0035	2.1739	2.1557	2.1557	1.1013	1.1013
O3	2.3835	1.4621		0.9955	3.3551	2.6068	2.6068	2.1351	2.1351
H4	3.2557	2.0035	0.9955		4.1258	3.5214	3.5214	2.3946	2.3946
H5	1.0945	2.1739	3.3551	4.1258		1.7853	1.7853	2.5046	2.5046
H6	1.0937	2.1557	2.6068	3.5214	1.7853		1.7743	2.4997	3.0667
H7	1.0937	2.1557	2.6068	3.5214	1.7853	1.7743		3.0667	2.4997
H8	2.1649	1.1013	2.1351	2.3946	2.5046	2.4997	3.0667		1.7788
H9	2.1649	1.1013	2.1351	2.3946	2.5046	3.0667	2.4997	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.634	C1	C2	H8	109.705
C1	C2	H9	109.705	C2	C1	H5	110.820
C2	C1	H6	109.432	C2	C1	H7	109.432
C2	O3	H4	107.701	O3	C2	H8	112.030
O3	C2	H9	112.030	H5	C1	H6	109.349
H5	C1	H7	109.349	H6	C1	H7	108.418
H8	C2	H9	107.722

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYPultrafine/3-21G

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	-0.559
2	C	-0.149
3	O	-0.549
4	H	0.331
5	H	0.180
6	H	0.204
7	H	0.204
8	H	0.168
9	H	0.168

	x	y	z	Total
	-0.075	1.683	0.000	1.685
CHELPG
AIM
ESP

	x	y	z
x	4.263	-0.124	0.000
y	-0.124	3.562	0.000
z	0.000	0.000	3.184

<r²>	54.637
(<r²>)^1/2	7.392

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYPultrafine/3-21G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)