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	hartrees
Energy at 0K	-155.061042
Energy at 298.15K	-155.067700
HF Energy	-155.061042
Nuclear repulsion energy	82.131099

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'	3896	3737	28.34	100.49	0.27	0.42
2	A'	3136	3008	25.60	58.29	0.74	0.85
3	A'	3059	2934	15.10	149.83	0.00	0.01
4	A'	2997	2875	67.96	133.64	0.08	0.15
5	A'	1531	1468	1.51	3.47	0.66	0.79
6	A'	1501	1440	2.60	11.57	0.75	0.86
7	A'	1462	1402	11.13	2.81	0.41	0.59
8	A'	1402	1344	3.13	0.15	0.73	0.84
9	A'	1278	1226	74.35	2.00	0.75	0.86
10	A'	1129	1083	39.75	5.13	0.62	0.76
11	A'	1048	1006	48.36	4.57	0.12	0.22
12	A'	914	877	10.04	4.63	0.31	0.47
13	A'	418	401	10.81	0.29	0.70	0.82
14	A"	3138	3010	29.12	44.63	0.75	0.86
15	A"	3025	2902	52.65	97.66	0.75	0.86
16	A"	1482	1422	6.18	7.40	0.75	0.86
17	A"	1305	1252	0.01	6.32	0.75	0.86
18	A"	1184	1136	4.09	0.96	0.75	0.86
19	A"	820	786	0.22	0.07	0.75	0.86
20	A"	279	268	74.83	2.02	0.75	0.86
21	A"	242	232	42.28	0.75	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	-0.405	0.000
C2	0.000	0.550	0.000
O3	-1.192	-0.214	0.000
H4	-1.938	0.386	0.000
H5	2.110	0.142	0.000
H6	1.137	-1.043	0.883
H7	1.137	-1.043	-0.883
H8	0.046	1.197	0.884
H9	0.046	1.197	-0.884

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5080	2.3671	3.2044	1.0902	1.0897	1.0897	2.1458	2.1458
C2	1.5080		1.4164	1.9454	2.1491	2.1469	2.1469	1.0966	1.0966
O3	2.3671	1.4164		0.9570	3.3216	2.6251	2.6251	2.0756	2.0756
H4	3.2044	1.9454	0.9570		4.0557	3.5036	3.5036	2.3196	2.3196
H5	1.0902	2.1491	3.3216	4.0557		1.7694	1.7694	2.4807	2.4807
H6	1.0897	2.1469	2.6251	3.5036	1.7694		1.7658	2.4912	3.0543
H7	1.0897	2.1469	2.6251	3.5036	1.7694	1.7658		3.0543	2.4912
H8	2.1458	1.0966	2.0756	2.3196	2.4807	2.4912	3.0543		1.7684
H9	2.1458	1.0966	2.0756	2.3196	2.4807	3.0543	2.4912	1.7684

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.040	C1	C2	H8	109.934
C1	C2	H9	109.934	C2	C1	H5	110.585
C2	C1	H6	110.441	C2	C1	H7	110.441
C2	O3	H4	108.555	O3	C2	H8	110.730
O3	C2	H9	110.730	H5	C1	H6	108.530
H5	C1	H7	108.530	H6	C1	H7	108.243
H8	C2	H9	107.478

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: mPW1PW91/cc-pVTZ

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	-0.250
2	C	0.055
3	O	-0.331
4	H	0.187
5	H	0.075
6	H	0.090
7	H	0.090
8	H	0.042
9	H	0.042

	x	y	z	Total
	0.011	1.515	0.000	1.515
CHELPG
AIM
ESP

	x	y	z
x	4.995	-0.193	0.000
y	-0.193	4.481	0.000
z	0.000	0.000	4.089

<r²>	53.808
(<r²>)^1/2	7.335

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: mPW1PW91/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)