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	hartrees
Energy at 0K	-152.993809
Energy at 298.15K	-153.000318
HF Energy	-152.993809
Nuclear repulsion energy	79.989770

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'	3737	3307	39.54	52.26	0.30	0.46
2	A'	3510	3107	0.71	27.93	0.75	0.86
3	A'	3337	2953	0.67	38.86	0.01	0.03
4	A'	3246	2873	17.49	40.47	0.13	0.23
5	A'	1701	1505	1.00	0.35	0.75	0.86
6	A'	1680	1487	4.33	26.65	0.75	0.86
7	A'	1625	1439	7.40	6.74	0.70	0.82
8	A'	1559	1380	0.33	2.76	0.73	0.84
9	A'	1421	1258	35.76	8.88	0.75	0.86
10	A'	1213	1073	3.66	4.81	0.46	0.63
11	A'	1112	984	8.97	3.29	0.30	0.46
12	A'	976	864	0.44	5.72	0.32	0.48
13	A'	404	358	6.20	0.36	0.68	0.81
14	A"	3513	3109	1.01	22.50	0.75	0.86
15	A"	3344	2959	20.75	34.13	0.75	0.86
16	A"	1676	1483	2.76	16.05	0.75	0.86
17	A"	1376	1217	0.10	12.99	0.75	0.86
18	A"	1222	1081	6.57	4.01	0.75	0.86
19	A"	877	776	0.89	0.01	0.75	0.86
20	A"	345	305	67.69	8.02	0.75	0.86
21	A"	207	183	2.41	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.198	-0.421	0.000
C2	0.000	0.563	0.000
O3	-1.233	-0.227	0.000
H4	-1.943	0.511	0.000
H5	2.146	0.136	0.000
H6	1.166	-1.063	0.892
H7	1.166	-1.063	-0.892
H8	0.070	1.223	0.896
H9	0.070	1.223	-0.896

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5502	2.4381	3.2761	1.0994	1.0991	1.0991	2.1861	2.1861
C2	1.5502		1.4642	1.9435	2.1876	2.1901	2.1901	1.1149	1.1149
O3	2.4381	1.4642		1.0247	3.3976	2.6917	2.6917	2.1454	2.1454
H4	3.2761	1.9435	1.0247		4.1056	3.5966	3.5966	2.3150	2.3150
H5	1.0994	2.1876	3.3976	4.1056		1.7866	1.7866	2.5087	2.5087
H6	1.0991	2.1901	2.6917	3.5966	1.7866		1.7839	2.5351	3.1019
H7	1.0991	2.1901	2.6917	3.5966	1.7866	1.7839		3.1019	2.5351
H8	2.1861	1.1149	2.1454	2.3150	2.5087	2.5351	3.1019		1.7910
H9	2.1861	1.1149	2.1454	2.3150	2.5087	3.1019	2.5351	1.7910

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.928	C1	C2	H8	109.133
C1	C2	H9	109.133	C2	C1	H5	110.146
C2	C1	H6	110.361	C2	C1	H7	110.361
C2	O3	H4	101.209	O3	C2	H8	111.863
O3	C2	H9	111.863	H5	C1	H6	108.714
H5	C1	H7	108.714	H6	C1	H7	108.493
H8	C2	H9	106.874

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3PW91/STO-3G

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	-0.234
2	C	-0.056
3	O	-0.248
4	H	0.166
5	H	0.079
6	H	0.083
7	H	0.083
8	H	0.063
9	H	0.063

	x	y	z	Total
	0.107	1.316	0.000	1.320
CHELPG
AIM
ESP

	x	y	z
x	2.575	-0.138	0.000
y	-0.138	1.961	0.000
z	0.000	0.000	1.638

<r²>	55.060
(<r²>)^1/2	7.420

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3PW91/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)