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	hartrees
Energy at 0K	-155.043273
Energy at 298.15K	-155.049937
HF Energy	-155.043273
Nuclear repulsion energy	81.532896

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'	3782	3668	18.89	115.17	0.30	0.46
2	A'	3114	3021	28.32	69.62	0.75	0.86
3	A'	3036	2945	16.63	140.41	0.01	0.02
4	A'	2954	2866	76.91	131.45	0.11	0.20
5	A'	1503	1458	2.16	4.48	0.66	0.80
6	A'	1475	1431	2.28	19.92	0.75	0.86
7	A'	1452	1408	13.01	6.24	0.58	0.74
8	A'	1383	1342	0.64	0.72	0.72	0.84
9	A'	1271	1233	81.16	4.33	0.75	0.86
10	A'	1113	1079	33.80	5.59	0.66	0.79
11	A'	1037	1006	46.34	4.22	0.14	0.25
12	A'	906	879	11.88	5.12	0.40	0.57
13	A'	413	401	10.17	0.30	0.74	0.85
14	A"	3115	3022	31.22	58.15	0.75	0.86
15	A"	2979	2890	77.91	112.21	0.75	0.86
16	A"	1452	1408	5.09	13.70	0.75	0.86
17	A"	1286	1247	0.03	9.91	0.75	0.86
18	A"	1167	1132	4.37	2.56	0.75	0.86
19	A"	819	795	0.07	0.09	0.75	0.86
20	A"	295	286	81.54	3.55	0.75	0.86
21	A"	249	242	32.22	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	-0.412	0.000
C2	0.000	0.556	0.000
O3	-1.198	-0.213	0.000
H4	-1.944	0.402	0.000
H5	2.129	0.131	0.000
H6	1.133	-1.059	0.891
H7	1.133	-1.059	-0.891
H8	0.055	1.213	0.893
H9	0.055	1.213	-0.893

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5187	2.3766	3.2194	1.1019	1.1017	1.1017	2.1637	2.1637
C2	1.5187		1.4234	1.9505	2.1709	2.1644	2.1644	1.1100	1.1100
O3	2.3766	1.4234		0.9675	3.3447	2.6351	2.6351	2.0982	2.0982
H4	3.2194	1.9505	0.9675		4.0824	3.5215	3.5215	2.3353	2.3353
H5	1.1019	2.1709	3.3447	4.0824		1.7892	1.7892	2.5034	2.5034
H6	1.1017	2.1644	2.6351	3.5215	1.7892		1.7828	2.5145	3.0831
H7	1.1017	2.1644	2.6351	3.5215	1.7892	1.7828		3.0831	2.5145
H8	2.1637	1.1100	2.0982	2.3353	2.5034	2.5145	3.0831		1.7852
H9	2.1637	1.1100	2.0982	2.3353	2.5034	3.0831	2.5145	1.7852

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.716	C1	C2	H8	109.818
C1	C2	H9	109.818	C2	C1	H5	110.867
C2	C1	H6	110.366	C2	C1	H7	110.366
C2	O3	H4	107.802	O3	C2	H8	111.224
O3	C2	H9	111.224	H5	C1	H6	108.573
H5	C1	H7	108.573	H6	C1	H7	108.017
H8	C2	H9	107.049

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYPultrafine/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	-0.029
2	C	0.096
3	O	-0.270
4	H	0.136
5	H	0.013
6	H	0.028
7	H	0.028
8	H	-0.001
9	H	-0.001

	x	y	z	Total
	-0.082	1.456	0.000	1.459
CHELPG
AIM
ESP

	x	y	z
x	4.624	-0.199	0.000
y	-0.199	4.111	0.000
z	0.000	0.000	3.733

<r²>	54.316
(<r²>)^1/2	7.370

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYPultrafine/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)