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	hartrees
Energy at 0K	-155.034915
Energy at 298.15K	-155.041630
HF Energy	-155.034915
Nuclear repulsion energy	81.994904

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'	3932	3760	28.87	91.94	0.30	0.46
2	A'	3133	2997	31.23	63.31	0.75	0.86
3	A'	3052	2919	16.96	137.04	0.01	0.02
4	A'	2989	2859	74.09	122.03	0.11	0.19
5	A'	1538	1472	2.05	4.68	0.70	0.82
6	A'	1509	1443	2.77	16.34	0.75	0.86
7	A'	1475	1411	10.74	4.03	0.40	0.57
8	A'	1408	1347	3.95	0.42	0.61	0.76
9	A'	1294	1238	86.58	3.57	0.75	0.86
10	A'	1138	1089	35.03	5.55	0.64	0.78
11	A'	1056	1010	49.89	3.67	0.16	0.27
12	A'	920	880	8.34	5.52	0.36	0.53
13	A'	424	406	11.91	0.32	0.64	0.78
14	A"	3136	2999	34.18	50.74	0.75	0.86
15	A"	3020	2889	65.32	100.82	0.75	0.86
16	A"	1485	1421	6.99	10.68	0.75	0.86
17	A"	1315	1258	0.00	9.84	0.75	0.86
18	A"	1190	1138	5.13	1.06	0.75	0.86
19	A"	833	797	0.01	0.07	0.75	0.86
20	A"	296	284	102.31	2.94	0.75	0.86
21	A"	258	247	28.84	0.51	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	-0.411	0.000
C2	0.000	0.553	0.000
O3	-1.194	-0.210	0.000
H4	-1.935	0.395	0.000
H5	2.117	0.130	0.000
H6	1.130	-1.050	0.885
H7	1.130	-1.050	-0.885
H8	0.053	1.200	0.887
H9	0.053	1.200	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5140	2.3696	3.2056	1.0930	1.0922	1.0922	2.1507	2.1507
C2	1.5140		1.4167	1.9419	2.1584	2.1517	2.1517	1.0996	1.0996
O3	2.3696	1.4167		0.9567	3.3278	2.6246	2.6246	2.0809	2.0809
H4	3.2056	1.9419	0.9567		4.0606	3.5022	3.5022	2.3218	2.3218
H5	1.0930	2.1584	3.3278	4.0606		1.7749	1.7749	2.4881	2.4881
H6	1.0922	2.1517	2.6246	3.5022	1.7749		1.7703	2.4945	3.0602
H7	1.0922	2.1517	2.6246	3.5022	1.7749	1.7703		3.0602	2.4945
H8	2.1507	1.0996	2.0809	2.3218	2.4881	2.4945	3.0602		1.7749
H9	2.1507	1.0996	2.0809	2.3218	2.4881	3.0602	2.4945	1.7749

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.859	C1	C2	H8	109.732
C1	C2	H9	109.732	C2	C1	H5	110.740
C2	C1	H6	110.247	C2	C1	H7	110.247
C2	O3	H4	108.246	O3	C2	H8	110.949
O3	C2	H9	110.949	H5	C1	H6	108.635
H5	C1	H7	108.635	H6	C1	H7	108.271
H8	C2	H9	107.618

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: wB97X-D/6-311G**

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	-0.342
2	C	-0.041
3	O	-0.406
4	H	0.243
5	H	0.110
6	H	0.124
7	H	0.124
8	H	0.094
9	H	0.094

	x	y	z	Total
	-0.014	1.626	0.000	1.626
CHELPG
AIM
ESP

	x	y	z
x	4.606	-0.183	0.000
y	-0.183	4.163	0.000
z	0.000	0.000	3.816

<r²>	53.897
(<r²>)^1/2	7.341

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: wB97X-D/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)