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	hartrees
Energy at 0K	-155.119833
Energy at 298.15K	-155.126439
HF Energy	-155.119833
Nuclear repulsion energy	81.695226

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'	3798	3798	22.19	115.90	0.22	0.36
2	A'	3098	3098	30.39	56.81	0.75	0.86
3	A'	3030	3030	17.32	183.31	0.00	0.01
4	A'	2975	2975	68.98	146.76	0.07	0.13
5	A'	1532	1532	1.05	2.12	0.69	0.82
6	A'	1510	1510	2.64	7.46	0.75	0.86
7	A'	1445	1445	12.79	1.07	0.52	0.68
8	A'	1406	1406	0.41	0.08	0.25	0.40
9	A'	1264	1264	60.18	0.97	0.70	0.82
10	A'	1094	1094	24.85	6.22	0.41	0.58
11	A'	1027	1027	64.63	5.36	0.16	0.27
12	A'	892	892	15.91	5.87	0.18	0.31
13	A'	405	405	10.57	0.34	0.61	0.76
14	A"	3103	3103	34.42	40.50	0.75	0.86
15	A"	3001	3001	48.27	102.27	0.75	0.86
16	A"	1493	1493	5.29	4.61	0.75	0.86
17	A"	1297	1297	0.01	3.60	0.75	0.86
18	A"	1177	1177	2.73	0.54	0.75	0.86
19	A"	810	810	0.12	0.17	0.75	0.86
20	A"	277	277	73.98	1.23	0.75	0.86
21	A"	231	231	37.16	0.32	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.176	-0.398	0.000
C2	0.000	0.556	0.000
O3	-1.198	-0.226	0.000
H4	-1.955	0.370	0.000
H5	2.115	0.159	0.000
H6	1.150	-1.036	0.885
H7	1.150	-1.036	-0.885
H8	0.033	1.201	0.887
H9	0.033	1.201	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5151	2.3810	3.2239	1.0917	1.0908	1.0908	2.1565	2.1565
C2	1.5151		1.4310	1.9636	2.1524	2.1545	2.1545	1.0967	1.0967
O3	2.3810	1.4310		0.9627	3.3358	2.6374	2.6374	2.0827	2.0827
H4	3.2239	1.9636	0.9627		4.0755	3.5215	3.5215	2.3299	2.3299
H5	1.0917	2.1524	3.3358	4.0755		1.7722	1.7722	2.4915	2.4915
H6	1.0908	2.1545	2.6374	3.5215	1.7722		1.7695	2.5002	3.0642
H7	1.0908	2.1545	2.6374	3.5215	1.7722	1.7695		3.0642	2.5002
H8	2.1565	1.0967	2.0827	2.3299	2.4915	2.5002	3.0642		1.7738
H9	2.1565	1.0967	2.0827	2.3299	2.4915	3.0642	2.5002	1.7738

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.800	C1	C2	H8	110.287
C1	C2	H9	110.287	C2	C1	H5	110.257
C2	C1	H6	110.479	C2	C1	H7	110.479
C2	O3	H4	108.648	O3	C2	H8	110.268
O3	C2	H9	110.268	H5	C1	H6	108.584
H5	C1	H7	108.584	H6	C1	H7	108.397
H8	C2	H9	107.941

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: TPSSh/aug-cc-pVQZ

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	-1.258
2	C	-0.353
3	O	-0.561
4	H	0.257
5	H	0.391
6	H	0.376
7	H	0.376
8	H	0.386
9	H	0.386

	x	y	z	Total
	0.141	1.545	0.000	1.552
CHELPG
AIM
ESP

	x	y	z
x	5.590	-0.138	0.000
y	-0.138	4.985	0.000
z	0.000	0.000	4.601

<r²>	54.439
(<r²>)^1/2	7.378

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: TPSSh/aug-cc-pVQZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)