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	hartrees
Energy at 0K	-154.976883
Energy at 298.15K	-154.983532
HF Energy	-154.782694
Nuclear repulsion energy	81.918753

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'	3859	3859	28.94	104.23	0.25	0.40
2	A'	3137	3137	26.13	55.99	0.75	0.86
3	A'	3063	3063	15.06	155.93	0.01	0.01
4	A'	3013	3013	64.43	132.23	0.08	0.16
5	A'	1542	1542	1.32	3.31	0.69	0.82
6	A'	1514	1514	2.63	10.78	0.75	0.86
7	A'	1464	1464	11.65	3.06	0.37	0.54
8	A'	1415	1415	1.71	0.06	0.75	0.86
9	A'	1277	1277	67.63	2.02	0.73	0.84
10	A'	1112	1112	27.03	5.87	0.52	0.69
11	A'	1045	1045	59.78	4.62	0.16	0.28
12	A'	907	907	13.31	5.71	0.27	0.43
13	A'	419	419	10.84	0.32	0.67	0.81
14	A"	3141	3141	29.60	40.58	0.75	0.86
15	A"	3043	3043	48.56	95.59	0.75	0.86
16	A"	1496	1496	5.55	7.39	0.75	0.86
17	A"	1311	1311	0.02	7.33	0.75	0.86
18	A"	1189	1189	3.39	0.99	0.75	0.86
19	A"	826	826	0.06	0.09	0.75	0.86
20	A"	282	282	69.18	1.79	0.75	0.86
21	A"	239	239	49.54	0.64	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	-0.400	0.000
C2	0.000	0.555	0.000
O3	-1.195	-0.223	0.000
H4	-1.948	0.371	0.000
H5	2.112	0.151	0.000
H6	1.143	-1.036	0.883
H7	1.143	-1.036	-0.883
H8	0.038	1.199	0.884
H9	0.038	1.199	-0.884

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5121	2.3740	3.2146	1.0892	1.0884	1.0884	2.1501	2.1501
C2	1.5121		1.4260	1.9572	2.1504	2.1488	2.1488	1.0941	1.0941
O3	2.3740	1.4260		0.9591	3.3282	2.6279	2.6279	2.0794	2.0794
H4	3.2146	1.9572	0.9591		4.0664	3.5092	3.5092	2.3269	2.3269
H5	1.0892	2.1504	3.3282	4.0664		1.7684	1.7684	2.4859	2.4859
H6	1.0884	2.1488	2.6279	3.5092	1.7684		1.7651	2.4931	3.0554
H7	1.0884	2.1488	2.6279	3.5092	1.7684	1.7651		3.0554	2.4931
H8	2.1501	1.0941	2.0794	2.3269	2.4859	2.4931	3.0554		1.7677
H9	2.1501	1.0941	2.0794	2.3269	2.4859	3.0554	2.4931	1.7677

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.768	C1	C2	H8	110.147
C1	C2	H9	110.147	C2	C1	H5	110.459
C2	C1	H6	110.377	C2	C1	H7	110.377
C2	O3	H4	108.700	O3	C2	H8	110.510
O3	C2	H9	110.510	H5	C1	H6	108.604
H5	C1	H7	108.604	H6	C1	H7	108.357
H8	C2	H9	107.769

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B2PLYP/Def2TZVPP

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	-0.225
2	C	0.023
3	O	-0.357
4	H	0.185
5	H	0.068
6	H	0.086
7	H	0.086
8	H	0.067
9	H	0.067

	x	y	z	Total
	0.070	1.574	0.000	1.575
CHELPG
AIM
ESP

	x	y	z
x	5.101	-0.153	0.001
y	-0.153	4.565	0.000
z	0.001	0.000	4.211

<r²>	54.242
(<r²>)^1/2	7.365

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B2PLYP/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)