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	hartrees
Energy at 0K	-153.998707
Energy at 298.15K	-154.005401
HF Energy	-153.998707
Nuclear repulsion energy	81.153242

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'	3545	3403	0.37	137.28	0.31	0.48
2	A'	3164	3037	19.71	54.56	0.75	0.86
3	A'	3083	2959	10.30	98.51	0.01	0.02
4	A'	3004	2883	56.17	100.97	0.14	0.24
5	A'	1593	1529	2.03	6.62	0.68	0.81
6	A'	1568	1505	6.68	31.42	0.75	0.86
7	A'	1476	1417	6.71	3.63	0.65	0.78
8	A'	1454	1395	13.25	2.43	0.70	0.82
9	A'	1296	1244	71.92	10.29	0.75	0.86
10	A'	1129	1083	7.04	6.29	0.46	0.63
11	A'	1028	986	58.44	2.18	0.17	0.29
12	A'	915	878	8.85	6.56	0.36	0.53
13	A'	401	385	15.47	0.29	0.74	0.85
14	A"	3168	3041	22.44	42.71	0.75	0.86
15	A"	3033	2911	69.18	86.18	0.75	0.86
16	A"	1545	1483	7.22	21.18	0.75	0.86
17	A"	1332	1278	1.98	15.17	0.75	0.86
18	A"	1187	1139	4.33	7.12	0.75	0.86
19	A"	864	829	0.54	0.05	0.75	0.86
20	A"	317	304	134.68	8.39	0.75	0.86
21	A"	245	235	18.41	0.66	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.174	-0.390	0.000
C2	0.000	0.578	0.000
O3	-1.192	-0.252	0.000
H4	-1.981	0.347	0.000
H5	2.127	0.149	0.000
H6	1.118	-1.028	0.887
H7	1.118	-1.028	-0.887
H8	0.054	1.226	0.890
H9	0.054	1.226	-0.890

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5221	2.3701	3.2400	1.0949	1.0942	1.0942	2.1584	2.1584
C2	1.5221		1.4528	1.9943	2.1697	2.1488	2.1488	1.1019	1.1019
O3	2.3701	1.4528		0.9908	3.3430	2.5932	2.5932	2.1284	2.1284
H4	3.2400	1.9943	0.9908		4.1124	3.5044	3.5044	2.3885	2.3885
H5	1.0949	2.1697	3.3430	4.1124		1.7865	1.7865	2.4995	2.4995
H6	1.0942	2.1488	2.5932	3.5044	1.7865		1.7745	2.4926	3.0612
H7	1.0942	2.1488	2.5932	3.5044	1.7865	1.7745		3.0612	2.4926
H8	2.1584	1.1019	2.1284	2.3885	2.4995	2.4926	3.0612		1.7795
H9	2.1584	1.1019	2.1284	2.3885	2.4995	3.0612	2.4926	1.7795

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.609	C1	C2	H8	109.646
C1	C2	H9	109.646	C2	C1	H5	110.954
C2	C1	H6	109.347	C2	C1	H7	109.347
C2	O3	H4	107.896	O3	C2	H8	112.112
O3	C2	H9	112.112	H5	C1	H6	109.391
H5	C1	H7	109.391	H6	C1	H7	108.366
H8	C2	H9	107.694

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBE1PBE/3-21G*

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	-0.639
2	C	-0.198
3	O	-0.569
4	H	0.348
5	H	0.206
6	H	0.232
7	H	0.232
8	H	0.194
9	H	0.194

	x	y	z	Total
	-0.087	1.724	0.000	1.726
CHELPG
AIM
ESP

	x	y	z
x	4.198	-0.121	0.000
y	-0.121	3.553	0.000
z	0.000	0.000	3.187

<r²>	54.222
(<r²>)^1/2	7.364

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBE1PBE/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)