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	hartrees
Energy at 0K	-154.186334
Energy at 298.15K	-154.192979
HF Energy	-154.186334
Nuclear repulsion energy	80.696106

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'	3451	3343	2.19	145.20	0.32	0.48
2	A'	3128	3031	28.59	57.88	0.75	0.86
3	A'	3057	2962	14.19	105.84	0.01	0.03
4	A'	2978	2886	62.89	105.72	0.15	0.25
5	A'	1593	1543	1.48	4.25	0.65	0.79
6	A'	1573	1524	6.25	34.27	0.75	0.86
7	A'	1463	1417	10.97	4.85	0.69	0.82
8	A'	1454	1408	4.50	1.71	0.59	0.74
9	A'	1287	1247	65.33	10.98	0.75	0.86
10	A'	1107	1072	1.74	6.69	0.44	0.61
11	A'	994	963	55.20	2.64	0.23	0.37
12	A'	890	862	11.54	7.15	0.34	0.51
13	A'	387	375	14.22	0.30	0.74	0.85
14	A"	3135	3038	32.60	43.93	0.75	0.86
15	A"	3003	2910	79.85	93.02	0.75	0.86
16	A"	1552	1503	5.45	21.46	0.75	0.86
17	A"	1322	1280	1.95	15.18	0.75	0.86
18	A"	1172	1136	2.80	8.77	0.75	0.86
19	A"	853	827	0.25	0.05	0.75	0.86
20	A"	309	300	121.71	9.12	0.75	0.86
21	A"	236	229	19.38	0.90	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.181	-0.386	0.000
C2	0.000	0.588	0.000
O3	-1.197	-0.266	0.000
H4	-1.990	0.341	0.000
H5	2.134	0.156	0.000
H6	1.125	-1.023	0.889
H7	1.125	-1.023	-0.889
H8	0.046	1.233	0.892
H9	0.046	1.233	-0.892

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5310	2.3812	3.2539	1.0962	1.0951	1.0951	2.1695	2.1695
C2	1.5310		1.4697	2.0056	2.1770	2.1565	2.1565	1.1021	1.1021
O3	2.3812	1.4697		0.9985	3.3573	2.5988	2.5988	2.1420	2.1420
H4	3.2539	2.0056	0.9985		4.1283	3.5148	3.5148	2.3961	2.3961
H5	1.0962	2.1770	3.3573	4.1283		1.7888	1.7888	2.5126	2.5126
H6	1.0951	2.1565	2.5988	3.5148	1.7888		1.7777	2.5011	3.0703
H7	1.0951	2.1565	2.5988	3.5148	1.7888	1.7777		3.0703	2.5011
H8	2.1695	1.1021	2.1420	2.3961	2.5126	2.5011	3.0703		1.7838
H9	2.1695	1.1021	2.1420	2.3961	2.5126	3.0703	2.5011	1.7838

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	105.018	C1	C2	H8	109.887
C1	C2	H9	109.887	C2	C1	H5	110.838
C2	C1	H6	109.282	C2	C1	H7	109.282
C2	O3	H4	107.143	O3	C2	H8	111.991
O3	C2	H9	111.991	H5	C1	H6	109.441
H5	C1	H7	109.441	H6	C1	H7	108.518
H8	C2	H9	108.044

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: TPSSh/3-21G

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	-0.596
2	C	-0.185
3	O	-0.550
4	H	0.335
5	H	0.192
6	H	0.218
7	H	0.218
8	H	0.184
9	H	0.184

	x	y	z	Total
	-0.068	1.691	0.000	1.692
CHELPG
AIM
ESP

	x	y	z
x	4.332	-0.126	0.000
y	-0.126	3.627	0.000
z	0.000	0.000	3.224

<r²>	54.682
(<r²>)^1/2	7.395

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: TPSSh/3-21G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)