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	hartrees
Energy at 0K	-154.928952
Energy at 298.15K	-154.935596
HF Energy	-154.928952
Nuclear repulsion energy	82.101256

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'	3907	3907	33.53	100.23	0.23	0.38
2	A'	3128	3128	23.81	55.14	0.74	0.85
3	A'	3050	3050	14.25	161.82	0.00	0.01
4	A'	2991	2991	66.08	129.66	0.07	0.14
5	A'	1523	1523	2.04	2.58	0.74	0.85
6	A'	1495	1495	3.00	6.77	0.75	0.86
7	A'	1451	1451	11.21	1.50	0.35	0.52
8	A'	1395	1395	3.07	0.03	0.49	0.66
9	A'	1269	1269	71.15	0.93	0.74	0.85
10	A'	1124	1124	46.53	5.35	0.52	0.68
11	A'	1046	1046	45.40	5.10	0.12	0.22
12	A'	911	911	10.39	4.73	0.20	0.33
13	A'	418	418	11.17	0.28	0.62	0.76
14	A"	3130	3130	27.04	40.44	0.75	0.86
15	A"	3020	3020	45.13	96.85	0.75	0.86
16	A"	1477	1477	7.07	4.56	0.75	0.86
17	A"	1300	1300	0.00	4.01	0.75	0.86
18	A"	1179	1179	3.45	0.44	0.75	0.86
19	A"	815	815	0.35	0.14	0.75	0.86
20	A"	280	280	78.03	1.14	0.75	0.86
21	A"	238	238	41.69	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	-0.404	0.000
C2	0.000	0.550	0.000
O3	-1.193	-0.214	0.000
H4	-1.944	0.379	0.000
H5	2.111	0.146	0.000
H6	1.140	-1.043	0.884
H7	1.140	-1.043	-0.884
H8	0.043	1.197	0.885
H9	0.043	1.197	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5079	2.3683	3.2091	1.0912	1.0908	1.0908	2.1477	2.1477
C2	1.5079		1.4160	1.9516	2.1492	2.1487	2.1487	1.0976	1.0976
O3	2.3683	1.4160		0.9572	3.3229	2.6286	2.6286	2.0737	2.0737
H4	3.2091	1.9516	0.9572		4.0617	3.5093	3.5093	2.3240	2.3240
H5	1.0912	2.1492	3.3229	4.0617		1.7707	1.7707	2.4831	2.4831
H6	1.0908	2.1487	2.6286	3.5093	1.7707		1.7671	2.4942	3.0578
H7	1.0908	2.1487	2.6286	3.5093	1.7707	1.7671		3.0578	2.4942
H8	2.1477	1.0976	2.0737	2.3240	2.4831	2.4942	3.0578		1.7707
H9	2.1477	1.0976	2.0737	2.3240	2.4831	3.0578	2.4942	1.7707

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.149	C1	C2	H8	110.040
C1	C2	H9	110.040	C2	C1	H5	110.541
C2	C1	H6	110.526	C2	C1	H7	110.526
C2	O3	H4	109.113	O3	C2	H8	110.540
O3	C2	H9	110.540	H5	C1	H6	108.489
H5	C1	H7	108.489	H6	C1	H7	108.196
H8	C2	H9	107.538

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

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	-0.321
2	C	0.094
3	O	-0.600
4	H	0.209
5	H	0.128
6	H	0.130
7	H	0.130
8	H	0.116
9	H	0.116

	x	y	z	Total
	0.110	1.570	0.000	1.574
CHELPG
AIM
ESP

	x	y	z
x	5.310	-0.131	0.000
y	-0.131	4.751	0.000
z	0.000	0.000	4.411

<r²>	54.015
(<r²>)^1/2	7.350

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HSEh1PBE/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)