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	hartrees
Energy at 0K	-154.099648
Energy at 298.15K	-154.106465
HF Energy	-154.099648
Nuclear repulsion energy	82.492746

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'	4187	3792	46.02	81.84	0.29	0.45
2	A'	3244	2937	44.51	58.69	0.75	0.86
3	A'	3175	2875	19.14	125.53	0.02	0.03
4	A'	3131	2835	73.93	89.70	0.15	0.26
5	A'	1656	1500	2.47	4.11	0.73	0.84
6	A'	1619	1466	3.25	14.65	0.75	0.85
7	A'	1593	1443	14.70	5.06	0.54	0.70
8	A'	1523	1379	0.40	0.42	0.75	0.86
9	A'	1383	1252	109.73	2.85	0.63	0.77
10	A'	1213	1098	30.43	6.41	0.62	0.77
11	A'	1120	1014	52.70	3.67	0.22	0.37
12	A'	967	876	5.45	8.83	0.26	0.41
13	A'	444	402	10.79	0.29	0.58	0.73
14	A"	3253	2945	49.04	42.91	0.75	0.86
15	A"	3157	2858	72.14	89.11	0.75	0.86
16	A"	1600	1449	3.04	13.15	0.75	0.86
17	A"	1410	1277	0.17	9.86	0.75	0.86
18	A"	1287	1166	6.04	1.25	0.75	0.86
19	A"	874	792	0.05	0.03	0.75	0.86
20	A"	306	277	99.92	2.22	0.75	0.86
21	A"	264	239	31.03	0.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.163	-0.423	0.000
C2	0.000	0.549	0.000
O3	-1.190	-0.191	0.000
H4	-1.926	0.393	0.000
H5	2.108	0.113	0.000
H6	1.124	-1.058	0.879
H7	1.124	-1.058	-0.879
H8	0.053	1.192	0.878
H9	0.053	1.192	-0.878

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5159	2.3643	3.1950	1.0859	1.0849	1.0849	2.1477	2.1477
C2	1.5159		1.4008	1.9319	2.1521	2.1490	2.1490	1.0900	1.0900
O3	2.3643	1.4008		0.9396	3.3111	2.6229	2.6229	2.0564	2.0564
H4	3.1950	1.9319	0.9396		4.0429	3.4902	3.4902	2.3079	2.3079
H5	1.0859	2.1521	3.3111	4.0429		1.7635	1.7635	2.4810	2.4810
H6	1.0849	2.1490	2.6229	3.4902	1.7635		1.7585	2.4917	3.0492
H7	1.0849	2.1490	2.6229	3.4902	1.7635	1.7585		3.0492	2.4917
H8	2.1477	1.0900	2.0564	2.3079	2.4810	2.4917	3.0492		1.7566
H9	2.1477	1.0900	2.0564	2.3079	2.4810	3.0492	2.4917	1.7566

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.247	C1	C2	H8	109.927
C1	C2	H9	109.927	C2	C1	H5	110.525
C2	C1	H6	110.337	C2	C1	H7	110.337
C2	O3	H4	109.698	O3	C2	H8	110.684
O3	C2	H9	110.684	H5	C1	H6	108.655
H5	C1	H7	108.655	H6	C1	H7	108.270
H8	C2	H9	107.375

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HF/6-31G(2df,p)

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	-0.404
2	C	0.017
3	O	-0.563
4	H	0.327
5	H	0.128
6	H	0.144
7	H	0.144
8	H	0.104
9	H	0.104

	x	y	z	Total
	0.033	1.570	0.000	1.570
CHELPG
AIM
ESP

	x	y	z
x	4.262	-0.137	0.000
y	-0.137	3.829	0.000
z	0.000	0.000	3.608

<r²>	53.508
(<r²>)^1/2	7.315

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HF/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)