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	hartrees
Energy at 0K	-155.108753
Energy at 298.15K	-155.115356
HF Energy	-155.108753
Nuclear repulsion energy	81.650888

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'	3792	3660	21.38	116.69	0.22	0.35
2	A'	3100	2992	29.91	57.22	0.75	0.86
3	A'	3031	2926	17.06	183.89	0.00	0.01
4	A'	2977	2874	68.45	145.83	0.07	0.13
5	A'	1531	1478	1.01	2.10	0.70	0.82
6	A'	1509	1456	2.63	7.58	0.75	0.86
7	A'	1444	1394	12.85	1.10	0.52	0.69
8	A'	1405	1356	0.44	0.08	0.26	0.42
9	A'	1264	1220	60.08	0.97	0.71	0.83
10	A'	1093	1055	25.03	6.33	0.40	0.57
11	A'	1026	990	64.38	5.30	0.16	0.27
12	A'	892	861	15.84	5.90	0.18	0.31
13	A'	404	390	10.61	0.34	0.61	0.76
14	A"	3105	2997	33.99	40.74	0.75	0.86
15	A"	3003	2899	47.95	103.22	0.75	0.86
16	A"	1492	1440	5.36	4.68	0.75	0.86
17	A"	1296	1251	0.02	3.62	0.75	0.86
18	A"	1175	1134	2.65	0.55	0.75	0.86
19	A"	809	781	0.13	0.18	0.75	0.86
20	A"	274	264	70.71	1.23	0.75	0.86
21	A"	229	221	40.31	0.37	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	-0.398	0.000
C2	0.000	0.557	0.000
O3	-1.199	-0.227	0.000
H4	-1.956	0.369	0.000
H5	2.116	0.161	0.000
H6	1.151	-1.036	0.885
H7	1.151	-1.036	-0.885
H8	0.032	1.201	0.888
H9	0.032	1.201	-0.888

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5153	2.3820	3.2254	1.0924	1.0915	1.0915	2.1573	2.1573
C2	1.5153		1.4322	1.9648	2.1529	2.1552	2.1552	1.0973	1.0973
O3	2.3820	1.4322		0.9636	3.3375	2.6385	2.6385	2.0839	2.0839
H4	3.2254	1.9648	0.9636		4.0773	3.5232	3.5232	2.3308	2.3308
H5	1.0924	2.1529	3.3375	4.0773		1.7734	1.7734	2.4925	2.4925
H6	1.0915	2.1552	2.6385	3.5232	1.7734		1.7706	2.5009	3.0656
H7	1.0915	2.1552	2.6385	3.5232	1.7734	1.7706		3.0656	2.5009
H8	2.1573	1.0973	2.0839	2.3308	2.4925	2.5009	3.0656		1.7753
H9	2.1573	1.0973	2.0839	2.3308	2.4925	3.0656	2.5009	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.794	C1	C2	H8	110.295
C1	C2	H9	110.295	C2	C1	H5	110.245
C2	C1	H6	110.480	C2	C1	H7	110.480
C2	O3	H4	108.603	O3	C2	H8	110.239
O3	C2	H9	110.239	H5	C1	H6	108.588
H5	C1	H7	108.588	H6	C1	H7	108.399
H8	C2	H9	107.987

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: TPSSh/aug-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	-0.321
2	C	0.171
3	O	-0.454
4	H	0.098
5	H	0.108
6	H	0.126
7	H	0.126
8	H	0.074
9	H	0.074

	x	y	z	Total
	0.140	1.547	0.000	1.553
CHELPG
AIM
ESP

	x	y	z
x	5.600	-0.136	0.000
y	-0.136	4.992	0.000
z	0.000	0.000	4.605

<r²>	54.486
(<r²>)^1/2	7.381

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: TPSSh/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)