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	hartrees
Energy at 0K	-154.934295
Energy at 298.15K	-154.940928
HF Energy	-154.934295
Nuclear repulsion energy	82.059281

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'	3880	3880	32.70	106.66	0.21	0.34
2	A'	3130	3130	23.07	54.98	0.74	0.85
3	A'	3052	3052	14.40	179.75	0.00	0.00
4	A'	2996	2996	66.04	149.04	0.06	0.12
5	A'	1520	1520	1.93	2.56	0.69	0.81
6	A'	1493	1493	2.84	6.47	0.75	0.86
7	A'	1450	1450	11.97	1.23	0.50	0.67
8	A'	1394	1394	2.81	0.07	0.44	0.61
9	A'	1270	1270	68.73	0.78	0.70	0.82
10	A'	1120	1120	44.73	5.36	0.51	0.68
11	A'	1046	1046	46.92	5.46	0.11	0.20
12	A'	910	910	11.42	4.83	0.19	0.32
13	A'	418	418	10.99	0.32	0.61	0.76
14	A"	3131	3131	26.58	40.24	0.75	0.86
15	A"	3025	3025	43.93	97.61	0.75	0.86
16	A"	1475	1475	6.72	4.42	0.75	0.86
17	A"	1299	1299	0.00	3.52	0.75	0.86
18	A"	1178	1178	3.35	0.46	0.75	0.86
19	A"	815	815	0.34	0.16	0.75	0.86
20	A"	281	281	78.04	1.12	0.75	0.86
21	A"	237	237	37.67	0.27	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.401	0.000
C2	0.000	0.551	0.000
O3	-1.193	-0.217	0.000
H4	-1.945	0.377	0.000
H5	2.110	0.151	0.000
H6	1.141	-1.040	0.884
H7	1.141	-1.040	-0.884
H8	0.040	1.197	0.886
H9	0.040	1.197	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5076	2.3693	3.2095	1.0911	1.0908	1.0908	2.1477	2.1477
C2	1.5076		1.4189	1.9525	2.1480	2.1478	2.1478	1.0971	1.0971
O3	2.3693	1.4189		0.9581	3.3239	2.6280	2.6280	2.0751	2.0751
H4	3.2095	1.9525	0.9581		4.0615	3.5087	3.5087	2.3233	2.3233
H5	1.0911	2.1480	3.3239	4.0615		1.7712	1.7712	2.4829	2.4829
H6	1.0908	2.1478	2.6280	3.5087	1.7712		1.7679	2.4929	3.0571
H7	1.0908	2.1478	2.6280	3.5087	1.7712	1.7679		3.0571	2.4929
H8	2.1477	1.0971	2.0751	2.3233	2.4829	2.4929	3.0571		1.7712
H9	2.1477	1.0971	2.0751	2.3233	2.4829	3.0571	2.4929	1.7712

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.076	C1	C2	H8	110.087
C1	C2	H9	110.087	C2	C1	H5	110.473
C2	C1	H6	110.473	C2	C1	H7	110.473
C2	O3	H4	108.909	O3	C2	H8	110.474
O3	C2	H9	110.474	H5	C1	H6	108.543
H5	C1	H7	108.543	H6	C1	H7	108.268
H8	C2	H9	107.651

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

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	-0.865
2	C	0.214
3	O	-0.822
4	H	0.178
5	H	0.182
6	H	0.229
7	H	0.229
8	H	0.327
9	H	0.327

	x	y	z	Total
	0.108	1.547	0.000	1.550
CHELPG
AIM
ESP

	x	y	z
x	5.471	-0.138	0.000
y	-0.138	4.926	0.000
z	0.000	0.000	4.559

<r²>	54.053
(<r²>)^1/2	7.352

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HSEh1PBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)