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	hartrees
Energy at 0K	-155.088116
Energy at 298.15K	-155.094792
HF Energy	-155.088116
Nuclear repulsion energy	81.711668

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'	3839	3712	20.95	107.14	0.30	0.47
2	A'	3101	2998	33.82	65.89	0.75	0.86
3	A'	3033	2933	17.38	137.36	0.01	0.02
4	A'	2965	2866	73.95	129.45	0.11	0.19
5	A'	1531	1480	1.42	3.75	0.68	0.81
6	A'	1504	1454	2.89	18.38	0.75	0.86
7	A'	1460	1412	10.63	3.67	0.46	0.63
8	A'	1406	1359	3.11	0.45	0.73	0.84
9	A'	1278	1236	78.25	3.74	0.75	0.86
10	A'	1107	1071	21.26	5.82	0.59	0.74
11	A'	1035	1001	62.93	3.58	0.18	0.30
12	A'	903	873	11.78	5.35	0.37	0.54
13	A'	418	404	11.45	0.35	0.68	0.81
14	A"	3105	3002	37.38	51.65	0.75	0.86
15	A"	2989	2890	66.74	107.41	0.75	0.86
16	A"	1481	1432	6.58	10.62	0.75	0.86
17	A"	1302	1258	0.03	9.53	0.75	0.86
18	A"	1180	1141	4.32	1.66	0.75	0.86
19	A"	827	799	0.02	0.07	0.75	0.86
20	A"	289	279	85.90	2.94	0.75	0.86
21	A"	253	245	39.57	0.91	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	-0.406	0.000
C2	0.000	0.557	0.000
O3	-1.198	-0.218	0.000
H4	-1.945	0.386	0.000
H5	2.121	0.137	0.000
H6	1.138	-1.046	0.885
H7	1.138	-1.046	-0.885
H8	0.047	1.205	0.888
H9	0.047	1.205	-0.888

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5176	2.3778	3.2168	1.0934	1.0925	1.0925	2.1561	2.1561
C2	1.5176		1.4270	1.9527	2.1624	2.1559	2.1559	1.0998	1.0998
O3	2.3778	1.4270		0.9613	3.3381	2.6312	2.6312	2.0891	2.0891
H4	3.2168	1.9527	0.9613		4.0741	3.5127	3.5127	2.3301	2.3301
H5	1.0934	2.1624	3.3381	4.0741		1.7749	1.7749	2.4956	2.4956
H6	1.0925	2.1559	2.6312	3.5127	1.7749		1.7699	2.5009	3.0654
H7	1.0925	2.1559	2.6312	3.5127	1.7749	1.7699		3.0654	2.5009
H8	2.1561	1.0998	2.0891	2.3301	2.4956	2.5009	3.0654		1.7753
H9	2.1561	1.0998	2.0891	2.3301	2.4956	3.0654	2.5009	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.667	C1	C2	H8	109.902
C1	C2	H9	109.902	C2	C1	H5	110.785
C2	C1	H6	110.317	C2	C1	H7	110.317
C2	O3	H4	108.109	O3	C2	H8	110.873
O3	C2	H9	110.873	H5	C1	H6	108.578
H5	C1	H7	108.578	H6	C1	H7	108.195
H8	C2	H9	107.631

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYP/6-311G**

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	-0.309
2	C	-0.023
3	O	-0.403
4	H	0.235
5	H	0.099
6	H	0.113
7	H	0.113
8	H	0.087
9	H	0.087

	x	y	z	Total
	-0.017	1.607	0.000	1.607
CHELPG
AIM
ESP

	x	y	z
x	4.735	-0.192	0.000
y	-0.192	4.220	0.000
z	0.000	0.000	3.847

<r²>	54.312
(<r²>)^1/2	7.370

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYP/6-311G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)