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	hartrees
Energy at 0K	-154.905039
Energy at 298.15K	-154.911688
HF Energy	-154.737680
Nuclear repulsion energy	81.463498

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'	3839	3839	28.65	109.93	0.20	0.33
2	A'	3139	3139	27.89	55.40	0.75	0.86
3	A'	3058	3058	15.95	187.93	0.00	0.01
4	A'	3019	3019	66.28	137.09	0.07	0.13
5	A'	1514	1514	1.20	2.30	0.74	0.85
6	A'	1488	1488	2.41	6.67	0.75	0.86
7	A'	1442	1442	12.90	1.77	0.48	0.65
8	A'	1386	1386	1.09	0.03	0.62	0.77
9	A'	1269	1269	63.12	0.84	0.73	0.84
10	A'	1098	1098	36.11	6.27	0.45	0.62
11	A'	1046	1046	49.06	6.17	0.13	0.24
12	A'	899	899	16.45	6.42	0.17	0.29
13	A'	414	414	10.70	0.34	0.58	0.73
14	A"	3145	3145	31.53	38.73	0.75	0.86
15	A"	3056	3056	43.68	95.64	0.75	0.86
16	A"	1470	1470	5.74	4.75	0.75	0.86
17	A"	1293	1293	0.01	3.60	0.75	0.86
18	A"	1173	1173	2.67	0.45	0.75	0.86
19	A"	815	815	0.11	0.16	0.75	0.86
20	A"	290	290	84.07	1.12	0.75	0.86
21	A"	235	235	29.87	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	-0.398	0.000
C2	0.000	0.559	0.000
O3	-1.200	-0.228	0.000
H4	-1.959	0.366	0.000
H5	2.123	0.162	0.000
H6	1.151	-1.039	0.890
H7	1.151	-1.039	-0.890
H8	0.033	1.205	0.892
H9	0.033	1.205	-0.892

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5177	2.3843	3.2289	1.0983	1.0972	1.0972	2.1626	2.1626
C2	1.5177		1.4348	1.9687	2.1593	2.1609	2.1609	1.1022	1.1022
O3	2.3843	1.4348		0.9635	3.3455	2.6416	2.6416	2.0906	2.0906
H4	3.2289	1.9687	0.9635		4.0869	3.5268	3.5268	2.3390	2.3390
H5	1.0983	2.1593	3.3455	4.0869		1.7831	1.7831	2.4997	2.4997
H6	1.0972	2.1609	2.6416	3.5268	1.7831		1.7804	2.5071	3.0760
H7	1.0972	2.1609	2.6416	3.5268	1.7831	1.7804		3.0760	2.5071
H8	2.1626	1.1022	2.0906	2.3390	2.4997	2.5071	3.0760		1.7840
H9	2.1626	1.1022	2.0906	2.3390	2.4997	3.0760	2.5071	1.7840

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.683	C1	C2	H8	110.263
C1	C2	H9	110.263	C2	C1	H5	110.239
C2	C1	H6	110.429	C2	C1	H7	110.429
C2	O3	H4	108.747	O3	C2	H8	110.297
O3	C2	H9	110.297	H5	C1	H6	108.619
H5	C1	H7	108.619	H6	C1	H7	108.450
H8	C2	H9	108.049

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B2PLYP/daug-cc-pVDZ

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	0.659
2	C	1.807
3	O	-0.866
4	H	0.428
5	H	-0.322
6	H	-0.269
7	H	-0.269
8	H	-0.584
9	H	-0.584

	x	y	z	Total
	0.166	1.591	0.000	1.600
CHELPG
AIM
ESP

	x	y	z
x	5.559	-0.115	0.000
y	-0.115	4.985	0.000
z	0.000	0.000	4.625

<r²>	54.854
(<r²>)^1/2	7.406

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B2PLYP/daug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)