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	hartrees
Energy at 0K	-30.845112
Energy at 298.15K	-30.851750
HF Energy	-30.845112
Nuclear repulsion energy	48.333726

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'	3654	3561	4.43	147.66	0.31	0.47
2	A'	3086	3007	48.75	65.20	0.74	0.85
3	A'	2999	2923	23.64	173.27	0.01	0.02
4	A'	2955	2879	83.57	115.35	0.14	0.24
5	A'	1539	1500	1.31	2.05	0.69	0.82
6	A'	1519	1480	6.18	28.38	0.75	0.86
7	A'	1445	1408	19.11	4.98	0.57	0.73
8	A'	1420	1383	1.74	0.99	0.47	0.64
9	A'	1242	1211	62.43	8.43	0.67	0.80
10	A'	1087	1059	6.79	9.04	0.49	0.66
11	A'	1022	996	78.14	5.53	0.24	0.39
12	A'	880	857	23.71	9.15	0.33	0.50
13	A'	401	391	15.50	0.44	0.68	0.81
14	A"	3101	3022	56.45	46.13	0.75	0.86
15	A"	3003	2927	72.13	112.39	0.75	0.86
16	A"	1500	1462	7.43	14.23	0.75	0.86
17	A"	1286	1253	0.59	15.04	0.75	0.86
18	A"	1164	1135	4.16	4.75	0.75	0.86
19	A"	825	804	0.27	0.04	0.75	0.86
20	A"	293	285	140.48	5.74	0.75	0.86
21	A"	237	231	38.40	0.86	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.201	-0.378	0.000
C2	0.000	0.576	0.000
O3	-1.215	-0.261	0.000
H4	-2.019	0.300	0.000
H5	2.141	0.190	0.000
H6	1.178	-1.019	0.889
H7	1.178	-1.019	-0.889
H8	0.017	1.221	0.895
H9	0.017	1.221	-0.895

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5338	2.4183	3.2901	1.0986	1.0963	1.0963	2.1811	2.1811
C2	1.5338		1.4751	2.0374	2.1760	2.1731	2.1731	1.1030	1.1030
O3	2.4183	1.4751		0.9804	3.3861	2.6624	2.6624	2.1246	2.1246
H4	3.2901	2.0374	0.9804		4.1615	3.5703	3.5703	2.4071	2.4071
H5	1.0986	2.1760	3.3861	4.1615		1.7834	1.7834	2.5249	2.5249
H6	1.0963	2.1731	2.6624	3.5703	1.7834		1.7779	2.5225	3.0896
H7	1.0963	2.1731	2.6624	3.5703	1.7834	1.7779		3.0896	2.5225
H8	2.1811	1.1030	2.1246	2.4071	2.5249	2.5225	3.0896		1.7899
H9	2.1811	1.1030	2.1246	2.4071	2.5249	3.0896	2.5225	1.7899

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.953	C1	C2	H8	110.556
C1	C2	H9	110.556	C2	C1	H5	110.413
C2	C1	H6	110.324	C2	C1	H7	110.324
C2	O3	H4	110.524	O3	C2	H8	110.156
O3	C2	H9	110.156	H5	C1	H6	108.682
H5	C1	H7	108.682	H6	C1	H7	108.359
H8	C2	H9	108.468

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYP/CEP-121G

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	-0.436
2	C	-0.109
3	O	-0.483
4	H	0.331
5	H	0.134
6	H	0.159
7	H	0.159
8	H	0.123
9	H	0.123

	x	y	z	Total
	0.108	2.007	0.000	2.010
CHELPG
AIM
ESP

	x	y	z
x	4.882	-0.090	0.000
y	-0.090	4.229	0.000
z	0.000	0.000	3.844

<r²>	48.841
(<r²>)^1/2	6.989

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYP/CEP-121G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)