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	hartrees
Energy at 0K	-153.069678
Energy at 298.15K	-153.076150
HF Energy	-153.069678
Nuclear repulsion energy	79.659508

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'	3652	3652	49.87	53.79	0.30	0.46
2	A'	3491	3491	1.35	29.19	0.75	0.86
3	A'	3323	3323	0.91	40.52	0.01	0.03
4	A'	3229	3229	17.80	42.74	0.13	0.23
5	A'	1703	1703	0.41	0.88	0.75	0.85
6	A'	1682	1682	4.12	27.08	0.75	0.86
7	A'	1615	1615	7.41	7.41	0.70	0.82
8	A'	1559	1559	0.71	2.69	0.73	0.84
9	A'	1412	1412	34.38	9.29	0.75	0.86
10	A'	1193	1193	2.35	4.84	0.44	0.61
11	A'	1097	1097	9.57	3.62	0.32	0.49
12	A'	963	963	0.44	6.22	0.31	0.47
13	A'	393	393	5.51	0.38	0.68	0.81
14	A"	3494	3494	1.81	23.26	0.75	0.86
15	A"	3324	3324	23.45	35.53	0.75	0.86
16	A"	1683	1683	1.74	16.67	0.75	0.86
17	A"	1370	1370	0.12	13.33	0.75	0.86
18	A"	1208	1208	5.76	4.61	0.75	0.86
19	A"	867	867	0.49	0.01	0.75	0.86
20	A"	339	339	61.00	8.47	0.75	0.86
21	A"	202	202	2.31	0.10	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.203	-0.419	0.000
C2	0.000	0.568	0.000
O3	-1.237	-0.235	0.000
H4	-1.950	0.511	0.000
H5	2.152	0.141	0.000
H6	1.171	-1.061	0.894
H7	1.171	-1.061	-0.894
H8	0.066	1.228	0.898
H9	0.066	1.228	-0.898

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5560	2.4466	3.2873	1.1018	1.1014	1.1014	2.1940	2.1940
C2	1.5560		1.4744	1.9507	2.1938	2.1964	2.1964	1.1167	1.1167
O3	2.4466	1.4744		1.0323	3.4093	2.6979	2.6979	2.1549	2.1549
H4	3.2873	1.9507	1.0323		4.1185	3.6072	3.6072	2.3201	2.3201
H5	1.1018	2.1938	3.4093	4.1185		1.7909	1.7909	2.5182	2.5182
H6	1.1014	2.1964	2.6979	3.6072	1.7909		1.7886	2.5422	3.1106
H7	1.1014	2.1964	2.6979	3.6072	1.7909	1.7886		3.1106	2.5422
H8	2.1940	1.1167	2.1549	2.3201	2.5182	2.5422	3.1106		1.7962
H9	2.1940	1.1167	2.1549	2.3201	2.5182	3.1106	2.5422	1.7962

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.643	C1	C2	H8	109.248
C1	C2	H9	109.248	C2	C1	H5	110.086
C2	C1	H6	110.316	C2	C1	H7	110.316
C2	O3	H4	100.716	O3	C2	H8	111.796
O3	C2	H9	111.796	H5	C1	H6	108.749
H5	C1	H7	108.749	H6	C1	H7	108.578
H8	C2	H9	107.076

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: TPSSh/STO-3G

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	-0.205
2	C	-0.040
3	O	-0.236
4	H	0.155
5	H	0.069
6	H	0.073
7	H	0.073
8	H	0.054
9	H	0.054

	x	y	z	Total
	0.105	1.262	0.000	1.267
CHELPG
AIM
ESP

	x	y	z
x	2.643	-0.144	0.000
y	-0.144	2.004	0.000
z	0.000	0.000	1.667

<r²>	55.466
(<r²>)^1/2	7.448

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: TPSSh/STO-3G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)