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	hartrees
Energy at 0K	-155.057976
Energy at 298.15K	-155.064610
HF Energy	-155.057976
Nuclear repulsion energy	81.513155

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'	3837	3694	25.71	105.90	0.26	0.42
2	A'	3118	3001	29.81	65.34	0.75	0.86
3	A'	3045	2932	17.57	145.78	0.01	0.01
4	A'	2989	2877	75.34	123.53	0.10	0.19
5	A'	1530	1473	1.81	3.81	0.75	0.86
6	A'	1506	1449	3.86	13.59	0.73	0.84
7	A'	1450	1396	18.08	3.08	0.46	0.63
8	A'	1405	1352	0.74	0.26	0.49	0.66
9	A'	1258	1211	74.65	3.31	0.74	0.85
10	A'	1101	1060	29.97	7.02	0.50	0.67
11	A'	1032	993	64.74	4.11	0.25	0.40
12	A'	900	866	13.59	6.38	0.30	0.46
13	A'	417	401	12.24	0.36	0.58	0.73
14	A"	3124	3007	32.42	47.70	0.75	0.86
15	A"	3018	2906	56.61	111.91	0.75	0.86
16	A"	1488	1432	7.13	9.38	0.75	0.86
17	A"	1298	1250	0.09	8.81	0.75	0.86
18	A"	1180	1136	3.89	0.74	0.75	0.86
19	A"	821	790	0.08	0.15	0.75	0.86
20	A"	285	274	96.33	1.40	0.75	0.86
21	A"	240	231	49.60	0.21	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	-0.402	0.000
C2	0.000	0.557	0.000
O3	-1.201	-0.222	0.000
H4	-1.964	0.370	0.000
H5	2.122	0.153	0.000
H6	1.151	-1.043	0.887
H7	1.151	-1.043	-0.887
H8	0.038	1.204	0.889
H9	0.038	1.204	-0.889

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5192	2.3859	3.2354	1.0953	1.0946	1.0946	2.1613	2.1613
C2	1.5192		1.4310	1.9726	2.1601	2.1615	2.1615	1.1006	1.1006
O3	2.3859	1.4310		0.9652	3.3440	2.6447	2.6447	2.0876	2.0876
H4	3.2354	1.9726	0.9652		4.0915	3.5336	3.5336	2.3439	2.3439
H5	1.0953	2.1601	3.3440	4.0915		1.7778	1.7778	2.4977	2.4977
H6	1.0946	2.1615	2.6447	3.5336	1.7778		1.7739	2.5078	3.0732
H7	1.0946	2.1615	2.6447	3.5336	1.7778	1.7739		3.0732	2.5078
H8	2.1613	1.1006	2.0876	2.3439	2.4977	2.5078	3.0732		1.7788
H9	2.1613	1.1006	2.0876	2.3439	2.4977	3.0732	2.5078	1.7788

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.901	C1	C2	H8	110.149
C1	C2	H9	110.149	C2	C1	H5	110.371
C2	C1	H6	110.522	C2	C1	H7	110.522
C2	O3	H4	109.268	O3	C2	H8	110.417
O3	C2	H9	110.417	H5	C1	H6	108.552
H5	C1	H7	108.552	H6	C1	H7	108.254
H8	C2	H9	107.819

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYPultrafine/6-31+G**

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	-0.431
2	C	-0.080
3	O	-0.535
4	H	0.343
5	H	0.142
6	H	0.160
7	H	0.160
8	H	0.120
9	H	0.120

	x	y	z	Total
	0.149	1.768	0.000	1.774
CHELPG
AIM
ESP

	x	y	z
x	4.882	-0.077	0.000
y	-0.077	4.427	0.000
z	0.000	0.000	4.109

<r²>	54.758
(<r²>)^1/2	7.400

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYPultrafine/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)