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	hartrees
Energy at 0K	-155.055853
Energy at 298.15K	-155.062509
HF Energy	-155.055853
Nuclear repulsion energy	82.022346

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'	3916	3916	32.29	96.65	0.21	0.34
2	A'	3134	3134	26.11	53.91	0.74	0.85
3	A'	3056	3056	15.40	180.96	0.00	0.01
4	A'	3004	3004	66.30	137.36	0.07	0.12
5	A'	1533	1533	2.09	2.69	0.71	0.83
6	A'	1507	1507	2.85	6.11	0.75	0.86
7	A'	1461	1461	12.00	1.17	0.44	0.61
8	A'	1408	1408	2.30	0.04	0.45	0.62
9	A'	1281	1281	70.84	0.77	0.74	0.85
10	A'	1127	1127	39.53	5.46	0.45	0.62
11	A'	1049	1049	52.54	4.79	0.14	0.24
12	A'	913	913	9.87	6.09	0.18	0.30
13	A'	423	423	11.02	0.35	0.56	0.72
14	A"	3136	3136	29.52	38.92	0.75	0.86
15	A"	3035	3035	44.26	91.79	0.75	0.86
16	A"	1489	1489	6.65	4.36	0.75	0.86
17	A"	1311	1311	0.00	3.59	0.75	0.86
18	A"	1187	1187	3.34	0.33	0.75	0.86
19	A"	827	827	0.19	0.13	0.75	0.86
20	A"	284	284	84.89	0.97	0.75	0.86
21	A"	240	240	31.67	0.17	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	-0.404	0.000
C2	0.000	0.551	0.000
O3	-1.195	-0.215	0.000
H4	-1.945	0.378	0.000
H5	2.111	0.148	0.000
H6	1.142	-1.041	0.884
H7	1.142	-1.041	-0.884
H8	0.041	1.196	0.885
H9	0.041	1.196	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5113	2.3734	3.2129	1.0899	1.0896	1.0896	2.1492	2.1492
C2	1.5113		1.4193	1.9528	2.1489	2.1495	2.1495	1.0955	1.0955
O3	2.3734	1.4193		0.9564	3.3254	2.6314	2.6314	2.0736	2.0736
H4	3.2129	1.9528	0.9564		4.0623	3.5108	3.5108	2.3230	2.3230
H5	1.0899	2.1489	3.3254	4.0623		1.7700	1.7700	2.4827	2.4827
H6	1.0896	2.1495	2.6314	3.5108	1.7700		1.7671	2.4929	3.0566
H7	1.0896	2.1495	2.6314	3.5108	1.7700	1.7671		3.0566	2.4929
H8	2.1492	1.0955	2.0736	2.3230	2.4827	2.4929	3.0566		1.7703
H9	2.1492	1.0955	2.0736	2.3230	2.4827	3.0566	2.4929	1.7703

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.123	C1	C2	H8	110.042
C1	C2	H9	110.042	C2	C1	H5	110.348
C2	C1	H6	110.424	C2	C1	H7	110.424
C2	O3	H4	109.009	O3	C2	H8	110.424
O3	C2	H9	110.424	H5	C1	H6	108.607
H5	C1	H7	108.607	H6	C1	H7	108.371
H8	C2	H9	107.791

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: wB97X-D/daug-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	-1.289
2	C	0.096
3	O	-0.921
4	H	0.236
5	H	0.214
6	H	0.347
7	H	0.347
8	H	0.485
9	H	0.485

	x	y	z	Total
	0.121	1.571	0.000	1.576
CHELPG
AIM
ESP

	x	y	z
x	5.403	-0.125	0.000
y	-0.125	4.889	0.000
z	0.000	0.000	4.554

<r²>	54.068
(<r²>)^1/2	7.353

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: wB97X-D/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)