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	hartrees
Energy at 0K	-155.048907
Energy at 298.15K	-155.055524
HF Energy	-155.048907
Nuclear repulsion energy	81.916012

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'	3857	3857	29.72	107.37	0.21	0.35
2	A'	3118	3118	23.97	55.12	0.74	0.85
3	A'	3042	3042	15.01	178.31	0.00	0.00
4	A'	2984	2984	66.59	147.79	0.06	0.12
5	A'	1518	1518	1.82	2.56	0.68	0.81
6	A'	1492	1492	2.84	6.75	0.75	0.86
7	A'	1444	1444	11.84	1.07	0.52	0.68
8	A'	1393	1393	2.33	0.08	0.36	0.53
9	A'	1265	1265	66.10	0.86	0.70	0.82
10	A'	1111	1111	39.08	5.53	0.47	0.64
11	A'	1038	1038	52.66	5.09	0.12	0.22
12	A'	903	903	11.60	5.11	0.19	0.32
13	A'	415	415	10.98	0.34	0.61	0.76
14	A"	3119	3119	27.44	40.54	0.75	0.86
15	A"	3012	3012	44.64	97.35	0.75	0.86
16	A"	1475	1475	6.45	4.50	0.75	0.86
17	A"	1296	1296	0.01	3.59	0.75	0.86
18	A"	1174	1174	3.22	0.45	0.75	0.86
19	A"	814	814	0.34	0.15	0.75	0.86
20	A"	278	278	77.40	1.12	0.75	0.86
21	A"	235	235	37.25	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	-0.401	0.000
C2	0.000	0.551	0.000
O3	-1.196	-0.218	0.000
H4	-1.948	0.378	0.000
H5	2.113	0.152	0.000
H6	1.147	-1.040	0.884
H7	1.147	-1.040	-0.884
H8	0.040	1.198	0.886
H9	0.040	1.198	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5106	2.3760	3.2164	1.0913	1.0909	1.0909	2.1506	2.1506
C2	1.5106		1.4225	1.9556	2.1502	2.1512	2.1512	1.0973	1.0973
O3	2.3760	1.4225		0.9595	3.3300	2.6357	2.6357	2.0777	2.0777
H4	3.2164	1.9556	0.9595		4.0672	3.5170	3.5170	2.3251	2.3251
H5	1.0913	2.1502	3.3300	4.0672		1.7711	1.7711	2.4852	2.4852
H6	1.0909	2.1512	2.6357	3.5170	1.7711		1.7681	2.4966	3.0602
H7	1.0909	2.1512	2.6357	3.5170	1.7711	1.7681		3.0602	2.4966
H8	2.1506	1.0973	2.0777	2.3251	2.4852	2.4966	3.0602		1.7714
H9	2.1506	1.0973	2.0777	2.3251	2.4852	3.0602	2.4966	1.7714

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.168	C1	C2	H8	110.097
C1	C2	H9	110.097	C2	C1	H5	110.424
C2	C1	H6	110.531	C2	C1	H7	110.531
C2	O3	H4	108.818	O3	C2	H8	110.425
O3	C2	H9	110.425	H5	C1	H6	108.507
H5	C1	H7	108.507	H6	C1	H7	108.269
H8	C2	H9	107.636

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3PW91/daug-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	-0.950
2	C	0.222
3	O	-0.830
4	H	0.168
5	H	0.202
6	H	0.249
7	H	0.249
8	H	0.345
9	H	0.345

	x	y	z	Total
	0.121	1.546	0.000	1.551
CHELPG
AIM
ESP

	x	y	z
x	5.489	-0.139	0.000
y	-0.139	4.931	0.000
z	0.000	0.000	4.563

<r²>	54.192
(<r²>)^1/2	7.362

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3PW91/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)