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	hartrees
Energy at 0K	-154.996713
Energy at 298.15K	-155.003416
HF Energy	-154.996713
Nuclear repulsion energy	81.938803

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'	3930	3930	20.66	101.22	0.30	0.46
2	A'	3160	3160	28.05	60.26	0.75	0.86
3	A'	3072	3072	15.44	113.78	0.01	0.02
4	A'	2997	2997	73.85	108.80	0.12	0.21
5	A'	1553	1553	2.97	5.56	0.66	0.79
6	A'	1522	1522	2.83	24.01	0.75	0.86
7	A'	1484	1484	14.89	5.13	0.60	0.75
8	A'	1419	1419	1.64	0.96	0.70	0.82
9	A'	1296	1296	95.76	5.81	0.74	0.85
10	A'	1153	1153	34.49	5.57	0.61	0.76
11	A'	1056	1056	46.63	3.22	0.16	0.28
12	A'	925	925	6.73	6.16	0.39	0.56
13	A'	424	424	11.76	0.28	0.65	0.79
14	A"	3163	3163	29.71	50.55	0.75	0.86
15	A"	3030	3030	74.98	89.69	0.75	0.86
16	A"	1503	1503	5.08	17.07	0.75	0.86
17	A"	1317	1317	0.04	14.56	0.75	0.86
18	A"	1199	1199	5.43	2.29	0.75	0.86
19	A"	833	833	0.02	0.05	0.75	0.86
20	A"	300	300	107.09	3.91	0.75	0.86
21	A"	253	253	28.86	0.59	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.167	-0.416	0.000
C2	0.000	0.552	0.000
O3	-1.195	-0.206	0.000
H4	-1.936	0.403	0.000
H5	2.117	0.126	0.000
H6	1.129	-1.055	0.886
H7	1.129	-1.055	-0.886
H8	0.058	1.203	0.886
H9	0.058	1.203	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5163	2.3711	3.2099	1.0937	1.0930	1.0930	2.1535	2.1535
C2	1.5163		1.4150	1.9422	2.1596	2.1545	2.1545	1.1013	1.1013
O3	2.3711	1.4150		0.9601	3.3284	2.6274	2.6274	2.0833	2.0833
H4	3.2099	1.9422	0.9601		4.0631	3.5082	3.5082	2.3244	2.3244
H5	1.0937	2.1596	3.3284	4.0631		1.7767	1.7767	2.4873	2.4873
H6	1.0930	2.1545	2.6274	3.5082	1.7767		1.7717	2.4993	3.0639
H7	1.0930	2.1545	2.6274	3.5082	1.7767	1.7717		3.0639	2.4993
H8	2.1535	1.1013	2.0833	2.3244	2.4873	2.4993	3.0639		1.7729
H9	2.1535	1.1013	2.0833	2.3244	2.4873	3.0639	2.4993	1.7729

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.924	C1	C2	H8	109.693
C1	C2	H9	109.693	C2	C1	H5	110.623
C2	C1	H6	110.259	C2	C1	H7	110.259
C2	O3	H4	108.194	O3	C2	H8	111.164
O3	C2	H9	111.164	H5	C1	H6	108.681
H5	C1	H7	108.681	H6	C1	H7	108.276
H8	C2	H9	107.200

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: wB97X-D/6-31G**

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	-0.378
2	C	0.022
3	O	-0.556
4	H	0.322
5	H	0.119
6	H	0.138
7	H	0.138
8	H	0.097
9	H	0.097

	x	y	z	Total
	-0.014	1.575	0.000	1.576
CHELPG
AIM
ESP

	x	y	z
x	4.338	-0.130	0.000
y	-0.130	3.890	0.000
z	0.000	0.000	3.603

<r²>	53.800
(<r²>)^1/2	7.335

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: wB97X-D/6-31G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)