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	hartrees
Energy at 0K	-155.003413
Energy at 298.15K	-155.010088
HF Energy	-155.003413
Nuclear repulsion energy	81.994550

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'	3935	3935	25.88	89.75	0.29	0.45
2	A'	3149	3149	25.69	57.58	0.75	0.85
3	A'	3061	3061	15.15	108.52	0.01	0.02
4	A'	2984	2984	69.04	104.87	0.11	0.20
5	A'	1539	1539	2.42	4.08	0.65	0.79
6	A'	1508	1508	2.26	19.40	0.75	0.86
7	A'	1475	1475	12.78	3.47	0.57	0.73
8	A'	1405	1405	1.93	0.79	0.73	0.85
9	A'	1293	1293	83.02	4.45	0.74	0.85
10	A'	1150	1150	37.55	4.93	0.58	0.73
11	A'	1050	1050	42.29	3.60	0.14	0.25
12	A'	920	920	6.58	5.83	0.33	0.49
13	A'	420	420	10.36	0.26	0.66	0.79
14	A"	3148	3148	27.79	46.80	0.75	0.86
15	A"	3016	3016	65.54	85.22	0.75	0.86
16	A"	1489	1489	4.67	14.06	0.75	0.86
17	A"	1309	1309	0.00	11.24	0.75	0.86
18	A"	1193	1193	4.86	1.65	0.75	0.86
19	A"	825	825	0.04	0.07	0.75	0.86
20	A"	291	291	90.90	2.73	0.75	0.86
21	A"	245	245	27.08	0.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	-0.419	0.000
C2	0.000	0.551	0.000
O3	-1.195	-0.201	0.000
H4	-1.933	0.407	0.000
H5	2.116	0.123	0.000
H6	1.128	-1.058	0.886
H7	1.128	-1.058	-0.886
H8	0.059	1.202	0.886
H9	0.059	1.202	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5173	2.3710	3.2074	1.0935	1.0932	1.0932	2.1541	2.1541
C2	1.5173		1.4118	1.9381	2.1591	2.1559	2.1559	1.1013	1.1013
O3	2.3710	1.4118		0.9567	3.3265	2.6293	2.6293	2.0802	2.0802
H4	3.2074	1.9381	0.9567		4.0588	3.5073	3.5073	2.3206	2.3206
H5	1.0935	2.1591	3.3265	4.0588		1.7767	1.7767	2.4863	2.4863
H6	1.0932	2.1559	2.6293	3.5073	1.7767		1.7720	2.5005	3.0649
H7	1.0932	2.1559	2.6293	3.5073	1.7767	1.7720		3.0649	2.5005
H8	2.1541	1.1013	2.0802	2.3206	2.4863	2.5005	3.0649		1.7727
H9	2.1541	1.1013	2.0802	2.3206	2.4863	3.0649	2.5005	1.7727

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.035	C1	C2	H8	109.676
C1	C2	H9	109.676	C2	C1	H5	110.529
C2	C1	H6	110.298	C2	C1	H7	110.298
C2	O3	H4	108.290	O3	C2	H8	111.135
O3	C2	H9	111.135	H5	C1	H6	108.687
H5	C1	H7	108.687	H6	C1	H7	108.283
H8	C2	H9	107.181

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: wB97X-D/6-31G(2df,p)

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	-0.415
2	C	-0.070
3	O	-0.448
4	H	0.306
5	H	0.131
6	H	0.146
7	H	0.146
8	H	0.102
9	H	0.102

	x	y	z	Total
	-0.018	1.451	0.000	1.451
CHELPG
AIM
ESP

	x	y	z
x	4.513	-0.152	0.000
y	-0.152	4.035	0.000
z	0.000	0.000	3.760

<r²>	53.744
(<r²>)^1/2	7.331

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: wB97X-D/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)