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	hartrees
Energy at 0K	-154.874903
Energy at 298.15K	-154.881585
HF Energy	-154.874903
Nuclear repulsion energy	81.911326

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'	3848	3701	27.09	107.62	0.30	0.46
2	A'	3155	3035	22.35	68.41	0.75	0.85
3	A'	3061	2945	15.33	140.93	0.01	0.01
4	A'	2980	2866	75.62	132.73	0.10	0.19
5	A'	1506	1448	2.30	4.91	0.65	0.79
6	A'	1477	1420	3.08	16.75	0.75	0.86
7	A'	1459	1403	11.64	7.98	0.60	0.75
8	A'	1377	1325	1.73	0.64	0.74	0.85
9	A'	1278	1230	88.44	3.68	0.75	0.86
10	A'	1141	1098	45.94	5.48	0.70	0.83
11	A'	1053	1013	33.07	4.48	0.14	0.24
12	A'	920	885	10.03	4.34	0.41	0.59
13	A'	415	399	10.65	0.28	0.73	0.85
14	A"	3153	3033	24.92	58.28	0.75	0.86
15	A"	3011	2896	73.35	110.60	0.75	0.86
16	A"	1451	1396	6.17	13.25	0.75	0.86
17	A"	1291	1242	0.04	9.66	0.75	0.86
18	A"	1171	1126	4.91	2.02	0.75	0.86
19	A"	817	786	0.16	0.10	0.75	0.86
20	A"	297	286	87.38	3.30	0.75	0.86
21	A"	252	243	30.34	0.85	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.163	-0.413	0.000
C2	0.000	0.551	0.000
O3	-1.192	-0.208	0.000
H4	-1.933	0.409	0.000
H5	2.122	0.126	0.000
H6	1.124	-1.059	0.890
H7	1.124	-1.059	-0.890
H8	0.059	1.210	0.891
H9	0.059	1.210	-0.891

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5108	2.3631	3.2025	1.1004	1.1006	1.1006	2.1552	2.1552
C2	1.5108		1.4129	1.9378	2.1641	2.1564	2.1564	1.1093	1.1093
O3	2.3631	1.4129		0.9639	3.3302	2.6227	2.6227	2.0899	2.0899
H4	3.2025	1.9378	0.9639		4.0642	3.5056	3.5056	2.3245	2.3245
H5	1.1004	2.1641	3.3302	4.0642		1.7870	1.7870	2.4944	2.4944
H6	1.1006	2.1564	2.6227	3.5056	1.7870		1.7803	2.5062	3.0747
H7	1.1006	2.1564	2.6227	3.5056	1.7870	1.7803		3.0747	2.5062
H8	2.1552	1.1093	2.0899	2.3245	2.4944	2.5062	3.0747		1.7820
H9	2.1552	1.1093	2.0899	2.3245	2.4944	3.0747	2.5062	1.7820

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.811	C1	C2	H8	109.732
C1	C2	H9	109.732	C2	C1	H5	110.973
C2	C1	H6	110.350	C2	C1	H7	110.350
C2	O3	H4	107.733	O3	C2	H8	111.347
O3	C2	H9	111.347	H5	C1	H6	108.565
H5	C1	H7	108.565	H6	C1	H7	107.955
H8	C2	H9	106.874

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HSEh1PBE/cc-pVDZ

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	-0.100
2	C	0.050
3	O	-0.278
4	H	0.144
5	H	0.037
6	H	0.051
7	H	0.051
8	H	0.022
9	H	0.022

	x	y	z	Total
	-0.087	1.469	0.000	1.471
CHELPG
AIM
ESP

	x	y	z
x	4.550	-0.201	0.000
y	-0.201	4.089	0.000
z	0.000	0.000	3.712

<r²>	53.831
(<r²>)^1/2	7.337

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HSEh1PBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)