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	hartrees
Energy at 0K	-154.994203
Energy at 298.15K	-155.000849
HF Energy	-154.994203
Nuclear repulsion energy	80.891639

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'	3601	3465	1.63	145.42	0.31	0.48
2	A'	3138	3019	35.84	64.31	0.74	0.85
3	A'	3057	2942	18.74	132.29	0.01	0.02
4	A'	3000	2886	67.59	117.01	0.14	0.24
5	A'	1574	1515	0.86	3.68	0.58	0.74
6	A'	1556	1497	6.16	32.46	0.75	0.86
7	A'	1468	1412	14.99	6.54	0.72	0.84
8	A'	1451	1396	0.86	1.69	0.32	0.48
9	A'	1274	1226	59.40	10.39	0.72	0.84
10	A'	1104	1062	2.50	6.72	0.46	0.63
11	A'	1028	989	64.43	3.18	0.28	0.43
12	A'	888	854	26.23	7.30	0.37	0.54
13	A'	403	388	14.97	0.38	0.70	0.82
14	A"	3151	3031	40.74	48.10	0.75	0.86
15	A"	3037	2921	75.92	102.77	0.75	0.86
16	A"	1539	1480	5.74	20.33	0.75	0.86
17	A"	1313	1264	0.90	15.98	0.75	0.86
18	A"	1182	1137	3.75	7.49	0.75	0.86
19	A"	844	812	0.37	0.00	0.75	0.86
20	A"	302	291	138.36	7.81	0.75	0.86
21	A"	236	227	30.38	1.05	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.188	-0.375	0.000
C2	0.000	0.575	0.000
O3	-1.201	-0.263	0.000
H4	-2.001	0.305	0.000
H5	2.129	0.185	0.000
H6	1.157	-1.015	0.887
H7	1.157	-1.015	-0.887
H8	0.020	1.221	0.890
H9	0.020	1.221	-0.890

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5210	2.3911	3.2606	1.0955	1.0939	1.0939	2.1683	2.1683
C2	1.5210		1.4646	2.0196	2.1646	2.1574	2.1574	1.0998	1.0998
O3	2.3911	1.4646		0.9813	3.3601	2.6294	2.6294	2.1178	2.1178
H4	3.2606	2.0196	0.9813		4.1323	3.5364	3.5364	2.3913	2.3913
H5	1.0955	2.1646	3.3601	4.1323		1.7804	1.7804	2.5126	2.5126
H6	1.0939	2.1574	2.6294	3.5364	1.7804		1.7735	2.5081	3.0739
H7	1.0939	2.1574	2.6294	3.5364	1.7804	1.7735		3.0739	2.5081
H8	2.1683	1.0998	2.1178	2.3913	2.5126	2.5081	3.0739		1.7809
H9	2.1683	1.0998	2.1178	2.3913	2.5126	3.0739	2.5081	1.7809

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.415	C1	C2	H8	110.626
C1	C2	H9	110.626	C2	C1	H5	110.590
C2	C1	H6	110.118	C2	C1	H7	110.118
C2	O3	H4	109.737	O3	C2	H8	110.539
O3	C2	H9	110.539	H5	C1	H6	108.820
H5	C1	H7	108.820	H6	C1	H7	108.322
H8	C2	H9	108.114

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: TPSSh/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	-0.438
2	C	-0.066
3	O	-0.616
4	H	0.359
5	H	0.143
6	H	0.168
7	H	0.168
8	H	0.141
9	H	0.141

	x	y	z	Total
	0.068	1.891	0.000	1.892
CHELPG
AIM
ESP

	x	y	z
x	4.477	-0.083	0.000
y	-0.083	3.803	0.000
z	0.000	0.000	3.393

<r²>	54.798
(<r²>)^1/2	7.403

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: TPSSh/6-31G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)