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	hartrees
Energy at 0K	-155.051001
Energy at 298.15K	-155.057667
HF Energy	-155.051001
Nuclear repulsion energy	82.044453

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'	3942	3942	35.88	89.33	0.23	0.38
2	A'	3129	3129	25.72	53.06	0.74	0.85
3	A'	3049	3049	15.15	160.19	0.00	0.01
4	A'	2997	2997	65.47	119.46	0.08	0.14
5	A'	1534	1534	2.22	2.77	0.75	0.86
6	A'	1508	1508	3.03	6.38	0.75	0.86
7	A'	1462	1462	11.28	1.56	0.30	0.47
8	A'	1408	1408	2.57	0.01	0.51	0.67
9	A'	1280	1280	74.03	0.94	0.75	0.86
10	A'	1131	1131	41.61	5.38	0.48	0.65
11	A'	1049	1049	50.88	4.43	0.14	0.25
12	A'	915	915	8.77	5.86	0.19	0.31
13	A'	424	424	11.30	0.30	0.58	0.73
14	A"	3131	3131	28.73	38.64	0.75	0.86
15	A"	3029	3029	44.21	90.38	0.75	0.86
16	A"	1489	1489	6.96	4.58	0.75	0.86
17	A"	1311	1311	0.00	4.05	0.75	0.86
18	A"	1188	1188	3.50	0.36	0.75	0.86
19	A"	827	827	0.22	0.11	0.75	0.86
20	A"	281	281	81.13	1.01	0.75	0.86
21	A"	242	242	40.62	0.25	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	-0.407	0.000
C2	0.000	0.551	0.000
O3	-1.194	-0.211	0.000
H4	-1.946	0.380	0.000
H5	2.111	0.144	0.000
H6	1.141	-1.044	0.884
H7	1.141	-1.044	-0.884
H8	0.043	1.196	0.885
H9	0.043	1.196	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5119	2.3726	3.2134	1.0905	1.0900	1.0900	2.1497	2.1497
C2	1.5119		1.4168	1.9530	2.1502	2.1508	2.1508	1.0963	1.0963
O3	2.3726	1.4168		0.9558	3.3249	2.6322	2.6322	2.0726	2.0726
H4	3.2134	1.9530	0.9558		4.0638	3.5121	3.5121	2.3250	2.3250
H5	1.0905	2.1502	3.3249	4.0638		1.7704	1.7704	2.4833	2.4833
H6	1.0900	2.1508	2.6322	3.5121	1.7704		1.7672	2.4943	3.0580
H7	1.0900	2.1508	2.6322	3.5121	1.7704	1.7672		3.0580	2.4943
H8	2.1497	1.0963	2.0726	2.3250	2.4833	2.4943	3.0580		1.7708
H9	2.1497	1.0963	2.0726	2.3250	2.4833	3.0580	2.4943	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.176	C1	C2	H8	109.993
C1	C2	H9	109.993	C2	C1	H5	110.379
C2	C1	H6	110.464	C2	C1	H7	110.464
C2	O3	H4	109.262	O3	C2	H8	110.478
O3	C2	H9	110.478	H5	C1	H6	108.570
H5	C1	H7	108.570	H6	C1	H7	108.328
H8	C2	H9	107.728

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: wB97X-D/6-311+G(3df,2p)

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	-0.399
2	C	-0.002
3	O	-0.581
4	H	0.220
5	H	0.155
6	H	0.158
7	H	0.158
8	H	0.145
9	H	0.145

	x	y	z	Total
	0.124	1.599	0.000	1.604
CHELPG
AIM
ESP

	x	y	z
x	5.253	-0.117	0.000
y	-0.117	4.724	0.000
z	0.000	0.000	4.403

<r²>	54.058
(<r²>)^1/2	7.352

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: wB97X-D/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)