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	hartrees
Energy at 0K	-152.873242
Energy at 298.15K	-152.879776
HF Energy	-152.873242
Nuclear repulsion energy	80.262129

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'	3795	3348	36.04	51.66	0.30	0.46
2	A'	3543	3125	0.45	27.43	0.75	0.86
3	A'	3367	2970	0.51	38.23	0.01	0.03
4	A'	3282	2895	16.25	39.50	0.13	0.24
5	A'	1712	1510	1.11	0.46	0.75	0.86
6	A'	1690	1491	4.32	26.02	0.75	0.86
7	A'	1641	1448	7.39	6.77	0.71	0.83
8	A'	1569	1384	0.49	2.74	0.73	0.85
9	A'	1434	1265	36.73	8.57	0.75	0.86
10	A'	1231	1086	3.83	5.02	0.49	0.65
11	A'	1128	995	8.32	3.30	0.28	0.44
12	A'	990	873	0.47	5.51	0.33	0.49
13	A'	407	359	6.36	0.34	0.69	0.81
14	A"	3545	3127	0.67	22.15	0.75	0.86
15	A"	3380	2982	18.97	33.48	0.75	0.86
16	A"	1685	1486	2.87	15.91	0.75	0.86
17	A"	1387	1223	0.08	12.87	0.75	0.86
18	A"	1233	1087	6.97	3.89	0.75	0.86
19	A"	883	779	0.89	0.01	0.75	0.86
20	A"	350	309	69.61	7.85	0.75	0.86
21	A"	208	183	2.37	0.07	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.193	-0.421	0.000
C2	0.000	0.561	0.000
O3	-1.227	-0.225	0.000
H4	-1.937	0.508	0.000
H5	2.140	0.133	0.000
H6	1.159	-1.061	0.890
H7	1.159	-1.061	-0.890
H8	0.070	1.220	0.894
H9	0.070	1.220	-0.894

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5451	2.4277	3.2645	1.0974	1.0971	1.0971	2.1802	2.1802
C2	1.5451		1.4577	1.9375	2.1823	2.1836	2.1836	1.1127	1.1127
O3	2.4277	1.4577		1.0206	3.3861	2.6803	2.6803	2.1382	2.1382
H4	3.2645	1.9375	1.0206		4.0939	3.5830	3.5830	2.3094	2.3094
H5	1.0974	2.1823	3.3861	4.0939		1.7837	1.7837	2.5031	2.5031
H6	1.0971	2.1836	2.6803	3.5830	1.7837		1.7806	2.5281	3.0942
H7	1.0971	2.1836	2.6803	3.5830	1.7837	1.7806		3.0942	2.5281
H8	2.1802	1.1127	2.1382	2.3094	2.5031	2.5281	3.0942		1.7875
H9	2.1802	1.1127	2.1382	2.3094	2.5031	3.0942	2.5281	1.7875

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.860	C1	C2	H8	109.148
C1	C2	H9	109.148	C2	C1	H5	110.199
C2	C1	H6	110.313	C2	C1	H7	110.313
C2	O3	H4	101.389	O3	C2	H8	111.879
O3	C2	H9	111.879	H5	C1	H6	108.741
H5	C1	H7	108.741	H6	C1	H7	108.483
H8	C2	H9	106.883

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBE1PBE/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	-0.238
2	C	-0.057
3	O	-0.251
4	H	0.169
5	H	0.080
6	H	0.085
7	H	0.085
8	H	0.064
9	H	0.064

	x	y	z	Total
	0.102	1.328	0.000	1.332
CHELPG
AIM
ESP

	x	y	z
x	2.529	-0.133	0.000
y	-0.133	1.934	0.000
z	0.000	0.000	1.623

<r²>	54.740
(<r²>)^1/2	7.399

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBE1PBE/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)