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	hartrees
Energy at 0K	-155.103519
Energy at 298.15K	-155.110117
HF Energy	-155.103519
Nuclear repulsion energy	81.692686

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'	3813	3813	21.10	109.31	0.24	0.39
2	A'	3098	3098	31.43	57.22	0.75	0.86
3	A'	3029	3029	17.11	166.87	0.00	0.01
4	A'	2974	2974	68.61	128.13	0.08	0.14
5	A'	1532	1532	1.04	2.03	0.75	0.85
6	A'	1510	1510	2.86	7.87	0.75	0.86
7	A'	1444	1444	12.02	1.42	0.35	0.52
8	A'	1405	1405	0.56	0.04	0.17	0.30
9	A'	1262	1262	61.74	1.14	0.74	0.85
10	A'	1094	1094	26.44	6.14	0.42	0.59
11	A'	1027	1027	62.95	5.02	0.17	0.29
12	A'	893	893	14.72	5.77	0.19	0.32
13	A'	404	404	10.74	0.30	0.61	0.76
14	A"	3103	3103	35.36	40.24	0.75	0.86
15	A"	3000	3000	48.95	101.26	0.75	0.86
16	A"	1493	1493	5.67	4.77	0.75	0.86
17	A"	1295	1295	0.02	4.06	0.75	0.86
18	A"	1177	1177	2.78	0.63	0.75	0.86
19	A"	810	810	0.13	0.14	0.75	0.86
20	A"	273	273	73.07	1.21	0.75	0.86
21	A"	230	230	41.65	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.176	-0.400	0.000
C2	0.000	0.557	0.000
O3	-1.198	-0.224	0.000
H4	-1.955	0.370	0.000
H5	2.116	0.156	0.000
H6	1.149	-1.038	0.885
H7	1.149	-1.038	-0.885
H8	0.034	1.201	0.888
H9	0.034	1.201	-0.888

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5158	2.3802	3.2243	1.0922	1.0914	1.0914	2.1575	2.1575
C2	1.5158		1.4300	1.9639	2.1540	2.1554	2.1554	1.0974	1.0974
O3	2.3802	1.4300		0.9629	3.3359	2.6367	2.6367	2.0826	2.0826
H4	3.2243	1.9639	0.9629		4.0770	3.5215	3.5215	2.3310	2.3310
H5	1.0922	2.1540	3.3359	4.0770		1.7731	1.7731	2.4934	2.4934
H6	1.0914	2.1554	2.6367	3.5215	1.7731		1.7700	2.5013	3.0657
H7	1.0914	2.1554	2.6367	3.5215	1.7731	1.7700		3.0657	2.5013
H8	2.1575	1.0974	2.0826	2.3310	2.4934	2.5013	3.0657		1.7751
H9	2.1575	1.0974	2.0826	2.3310	2.4934	3.0657	2.5013	1.7751

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.769	C1	C2	H8	110.279
C1	C2	H9	110.279	C2	C1	H5	110.303
C2	C1	H6	110.473	C2	C1	H7	110.473
C2	O3	H4	108.740	O3	C2	H8	110.282
O3	C2	H9	110.282	H5	C1	H6	108.582
H5	C1	H7	108.582	H6	C1	H7	108.366
H8	C2	H9	107.959

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: TPSSh/6-311+G(3df,2p)

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	-0.210
2	C	0.163
3	O	-0.583
4	H	0.186
5	H	0.094
6	H	0.096
7	H	0.096
8	H	0.079
9	H	0.079

	x	y	z	Total
	0.146	1.576	0.000	1.583
CHELPG
AIM
ESP

	x	y	z
x	5.436	-0.130	0.000
y	-0.130	4.819	0.000
z	0.000	0.000	4.464

<r²>	54.428
(<r²>)^1/2	7.378

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: TPSSh/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)