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	hartrees
Energy at 0K	-155.024340
Energy at 298.15K	-155.031014
HF Energy	-155.024340
Nuclear repulsion energy	81.803466

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'	3891	3729	31.07	103.12	0.21	0.35
2	A'	3152	3020	25.46	54.78	0.75	0.85
3	A'	3065	2937	15.58	181.10	0.00	0.00
4	A'	3014	2888	69.39	136.91	0.07	0.13
5	A'	1506	1444	1.56	2.76	0.72	0.84
6	A'	1479	1417	2.46	5.71	0.75	0.86
7	A'	1445	1385	12.45	2.08	0.52	0.68
8	A'	1379	1321	2.45	0.06	0.43	0.60
9	A'	1275	1222	69.90	0.90	0.71	0.83
10	A'	1123	1076	51.53	5.21	0.55	0.71
11	A'	1053	1009	36.02	6.11	0.12	0.21
12	A'	911	873	11.93	4.84	0.20	0.33
13	A'	417	400	10.86	0.30	0.60	0.75
14	A"	3155	3023	29.15	40.84	0.75	0.86
15	A"	3051	2924	46.89	96.53	0.75	0.86
16	A"	1459	1398	6.31	4.59	0.75	0.86
17	A"	1294	1240	0.01	3.81	0.75	0.86
18	A"	1172	1123	3.06	0.40	0.75	0.86
19	A"	814	780	0.27	0.16	0.75	0.86
20	A"	301	288	92.93	1.34	0.75	0.86
21	A"	240	230	23.55	0.15	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	-0.403	0.000
C2	0.000	0.552	0.000
O3	-1.196	-0.218	0.000
H4	-1.948	0.378	0.000
H5	2.117	0.154	0.000
H6	1.145	-1.044	0.889
H7	1.145	-1.044	-0.889
H8	0.040	1.201	0.891
H9	0.040	1.201	-0.891

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5113	2.3743	3.2158	1.0973	1.0967	1.0967	2.1555	2.1555
C2	1.5113		1.4223	1.9559	2.1538	2.1562	2.1562	1.1029	1.1029
O3	2.3743	1.4223		0.9601	3.3334	2.6363	2.6363	2.0822	2.0822
H4	3.2158	1.9559	0.9601		4.0711	3.5184	3.5184	2.3290	2.3290
H5	1.0973	2.1538	3.3334	4.0711		1.7811	1.7811	2.4904	2.4904
H6	1.0967	2.1562	2.6363	3.5184	1.7811		1.7782	2.5025	3.0709
H7	1.0967	2.1562	2.6363	3.5184	1.7811	1.7782		3.0709	2.5025
H8	2.1555	1.1029	2.0822	2.3290	2.4904	2.5025	3.0709		1.7814
H9	2.1555	1.1029	2.0822	2.3290	2.4904	3.0709	2.5025	1.7814

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.027	C1	C2	H8	110.103
C1	C2	H9	110.103	C2	C1	H5	110.308
C2	C1	H6	110.526	C2	C1	H7	110.526
C2	O3	H4	108.816	O3	C2	H8	110.447
O3	C2	H9	110.447	H5	C1	H6	108.542
H5	C1	H7	108.542	H6	C1	H7	108.331
H8	C2	H9	107.722

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

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	0.321
2	C	0.793
3	O	-0.476
4	H	0.094
5	H	-0.080
6	H	-0.099
7	H	-0.099
8	H	-0.227
9	H	-0.227

	x	y	z	Total
	0.127	1.557	0.000	1.562
CHELPG
AIM
ESP

	x	y	z
x	5.447	-0.136	0.000
y	-0.136	4.895	0.000
z	0.000	0.000	4.521

<r²>	54.299
(<r²>)^1/2	7.369

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: mPW1PW91/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)