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	hartrees
Energy at 0K	-154.874841
Energy at 298.15K	-154.881530
HF Energy	-154.874841
Nuclear repulsion energy	82.017444

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'	3890	3713	18.38	108.60	0.30	0.46
2	A'	3162	3017	24.66	60.36	0.75	0.86
3	A'	3074	2933	14.11	114.80	0.01	0.02
4	A'	2994	2857	72.44	113.15	0.11	0.20
5	A'	1545	1474	2.82	4.90	0.63	0.78
6	A'	1513	1444	2.77	24.93	0.75	0.86
7	A'	1475	1408	14.98	5.13	0.65	0.78
8	A'	1407	1343	1.85	1.10	0.67	0.80
9	A'	1286	1227	92.87	5.93	0.74	0.85
10	A'	1147	1095	37.48	5.61	0.62	0.76
11	A'	1054	1006	42.70	3.34	0.14	0.24
12	A'	923	881	8.23	5.23	0.41	0.58
13	A'	419	400	11.59	0.27	0.68	0.81
14	A"	3164	3019	26.86	50.13	0.75	0.86
15	A"	3025	2887	72.15	90.99	0.75	0.86
16	A"	1493	1425	5.27	16.76	0.75	0.86
17	A"	1308	1248	0.09	14.04	0.75	0.86
18	A"	1191	1136	5.28	2.54	0.75	0.86
19	A"	823	786	0.09	0.07	0.75	0.86
20	A"	299	286	99.61	3.98	0.75	0.86
21	A"	253	242	33.57	0.80	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.164	-0.413	0.000
C2	0.000	0.552	0.000
O3	-1.192	-0.208	0.000
H4	-1.935	0.403	0.000
H5	2.116	0.127	0.000
H6	1.127	-1.054	0.885
H7	1.127	-1.054	-0.885
H8	0.058	1.205	0.886
H9	0.058	1.205	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5122	2.3655	3.2047	1.0939	1.0935	1.0935	2.1511	2.1511
C2	1.5122		1.4138	1.9405	2.1583	2.1518	2.1518	1.1023	1.1023
O3	2.3655	1.4138		0.9615	3.3250	2.6220	2.6220	2.0844	2.0844
H4	3.2047	1.9405	0.9615		4.0601	3.5036	3.5036	2.3236	2.3236
H5	1.0939	2.1583	3.3250	4.0601		1.7764	1.7764	2.4868	2.4868
H6	1.0935	2.1518	2.6220	3.5036	1.7764		1.7707	2.4987	3.0628
H7	1.0935	2.1518	2.6220	3.5036	1.7764	1.7707		3.0628	2.4987
H8	2.1511	1.1023	2.0844	2.3236	2.4868	2.4987	3.0628		1.7719
H9	2.1511	1.1023	2.0844	2.3236	2.4868	3.0628	2.4987	1.7719

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.839	C1	C2	H8	109.735
C1	C2	H9	109.735	C2	C1	H5	110.808
C2	C1	H6	110.310	C2	C1	H7	110.310
C2	O3	H4	108.042	O3	C2	H8	111.277
O3	C2	H9	111.277	H5	C1	H6	108.608
H5	C1	H7	108.608	H6	C1	H7	108.126
H8	C2	H9	106.980

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HSEh1PBE/6-31G**

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	-0.396
2	C	0.002
3	O	-0.545
4	H	0.318
5	H	0.125
6	H	0.144
7	H	0.144
8	H	0.104
9	H	0.104

	x	y	z	Total
	-0.036	1.542	0.000	1.543
CHELPG
AIM
ESP

	x	y	z
x	4.385	-0.143	0.000
y	-0.143	3.903	0.000
z	0.000	0.000	3.591

<r²>	53.705
(<r²>)^1/2	7.328

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HSEh1PBE/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)