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	hartrees
Energy at 0K	-155.103333
Energy at 298.15K	-155.109971
HF Energy	-155.103333
Nuclear repulsion energy	81.617112

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'	3793	3655	17.09	118.20	0.28	0.43
2	A'	3106	2993	33.10	62.12	0.75	0.86
3	A'	3037	2927	17.62	156.75	0.01	0.01
4	A'	2976	2868	73.55	137.91	0.10	0.18
5	A'	1537	1482	1.46	3.23	0.64	0.78
6	A'	1513	1458	2.90	17.99	0.75	0.86
7	A'	1454	1401	14.53	4.46	0.55	0.71
8	A'	1411	1360	0.63	0.25	0.56	0.72
9	A'	1267	1221	66.27	4.03	0.73	0.85
10	A'	1095	1056	18.49	6.66	0.53	0.70
11	A'	1029	991	68.36	4.30	0.20	0.33
12	A'	894	862	16.70	5.70	0.37	0.54
13	A'	406	391	11.95	0.41	0.68	0.81
14	A"	3114	3001	36.67	47.12	0.75	0.86
15	A"	3002	2894	61.67	108.32	0.75	0.86
16	A"	1495	1441	5.17	10.80	0.75	0.86
17	A"	1300	1253	0.20	12.16	0.75	0.86
18	A"	1179	1137	3.59	1.80	0.75	0.86
19	A"	816	787	0.01	0.13	0.75	0.86
20	A"	285	275	76.63	2.43	0.75	0.86
21	A"	243	234	55.75	0.73	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.176	-0.399	0.000
C2	0.000	0.557	0.000
O3	-1.200	-0.226	0.000
H4	-1.954	0.376	0.000
H5	2.117	0.158	0.000
H6	1.150	-1.037	0.886
H7	1.150	-1.037	-0.886
H8	0.039	1.202	0.888
H9	0.039	1.202	-0.888

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5156	2.3819	3.2246	1.0934	1.0922	1.0922	2.1558	2.1558
C2	1.5156		1.4325	1.9624	2.1543	2.1559	2.1559	1.0988	1.0988
O3	2.3819	1.4325		0.9651	3.3387	2.6387	2.6387	2.0889	2.0889
H4	3.2246	1.9624	0.9651		4.0769	3.5235	3.5235	2.3332	2.3332
H5	1.0934	2.1543	3.3387	4.0769		1.7743	1.7743	2.4898	2.4898
H6	1.0922	2.1559	2.6387	3.5235	1.7743		1.7721	2.5000	3.0656
H7	1.0922	2.1559	2.6387	3.5235	1.7743	1.7721		3.0656	2.5000
H8	2.1558	1.0988	2.0889	2.3332	2.4898	2.5000	3.0656		1.7766
H9	2.1558	1.0988	2.0889	2.3332	2.4898	3.0656	2.5000	1.7766

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.763	C1	C2	H8	110.069
C1	C2	H9	110.069	C2	C1	H5	110.276
C2	C1	H6	110.475	C2	C1	H7	110.475
C2	O3	H4	108.287	O3	C2	H8	110.532
O3	C2	H9	110.532	H5	C1	H6	108.553
H5	C1	H7	108.553	H6	C1	H7	108.446
H8	C2	H9	107.885

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: TPSSh/TZVP

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	-0.280
2	C	-0.064
3	O	-0.398
4	H	0.263
5	H	0.095
6	H	0.108
7	H	0.108
8	H	0.084
9	H	0.084

	x	y	z	Total
	0.082	1.687	0.000	1.689
CHELPG
AIM
ESP

	x	y	z
x	4.955	-0.136	0.000
y	-0.136	4.425	0.000
z	0.000	0.000	4.108

<r²>	54.423
(<r²>)^1/2	7.377

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: TPSSh/TZVP

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)