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	hartrees
Energy at 0K	-155.043906
Energy at 298.15K	-155.050603
HF Energy	-155.043906
Nuclear repulsion energy	82.074460

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'	3907	3738	27.08	98.82	0.30	0.46
2	A'	3140	3004	29.23	62.81	0.75	0.86
3	A'	3061	2928	16.13	135.99	0.01	0.01
4	A'	2994	2864	72.97	125.78	0.10	0.19
5	A'	1534	1468	1.77	4.06	0.68	0.81
6	A'	1505	1440	2.70	17.03	0.75	0.86
7	A'	1469	1406	10.66	3.74	0.45	0.62
8	A'	1403	1342	4.02	0.43	0.70	0.83
9	A'	1285	1230	82.84	3.49	0.75	0.86
10	A'	1132	1083	36.76	5.57	0.65	0.78
11	A'	1054	1009	48.15	3.69	0.14	0.25
12	A'	918	879	9.96	4.81	0.38	0.55
13	A'	419	401	11.83	0.32	0.67	0.80
14	A"	3143	3007	32.61	49.99	0.75	0.86
15	A"	3024	2893	63.85	101.90	0.75	0.86
16	A"	1482	1417	7.08	10.43	0.75	0.86
17	A"	1310	1253	0.02	9.44	0.75	0.86
18	A"	1186	1134	5.01	1.25	0.75	0.86
19	A"	826	790	0.06	0.08	0.75	0.86
20	A"	292	279	90.45	2.75	0.75	0.86
21	A"	257	246	38.57	0.76	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	-0.408	0.000
C2	0.000	0.553	0.000
O3	-1.192	-0.213	0.000
H4	-1.933	0.393	0.000
H5	2.115	0.133	0.000
H6	1.129	-1.047	0.884
H7	1.129	-1.047	-0.884
H8	0.051	1.200	0.887
H9	0.051	1.200	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5103	2.3656	3.2005	1.0922	1.0915	1.0915	2.1480	2.1480
C2	1.5103		1.4167	1.9397	2.1562	2.1483	2.1483	1.0990	1.0990
O3	2.3656	1.4167		0.9572	3.3249	2.6201	2.6201	2.0804	2.0804
H4	3.2005	1.9397	0.9572		4.0564	3.4975	3.4975	2.3183	2.3183
H5	1.0922	2.1562	3.3249	4.0564		1.7731	1.7731	2.4871	2.4871
H6	1.0915	2.1483	2.6201	3.4975	1.7731		1.7681	2.4924	3.0573
H7	1.0915	2.1483	2.6201	3.4975	1.7731	1.7681		3.0573	2.4924
H8	2.1480	1.0990	2.0804	2.3183	2.4871	2.4924	3.0573		1.7730
H9	2.1480	1.0990	2.0804	2.3183	2.4871	3.0573	2.4924	1.7730

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.799	C1	C2	H8	109.809
C1	C2	H9	109.809	C2	C1	H5	110.870
C2	C1	H6	110.283	C2	C1	H7	110.283
C2	O3	H4	108.024	O3	C2	H8	110.946
O3	C2	H9	110.946	H5	C1	H6	108.576
H5	C1	H7	108.576	H6	C1	H7	108.181
H8	C2	H9	107.537

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: mPW1PW91/6-311G**

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	-0.353
2	C	-0.050
3	O	-0.406
4	H	0.240
5	H	0.114
6	H	0.128
7	H	0.128
8	H	0.100
9	H	0.100

	x	y	z	Total
	-0.019	1.609	0.000	1.609
CHELPG
AIM
ESP

	x	y	z
x	4.636	-0.190	0.000
y	-0.190	4.163	0.000
z	0.000	0.000	3.799

<r²>	53.784
(<r²>)^1/2	7.334

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: mPW1PW91/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)