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	hartrees
Energy at 0K	-154.849141
Energy at 298.15K	-154.855710
HF Energy	-154.849141
Nuclear repulsion energy	81.399084

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'	3723	3685	11.17	108.66	0.29	0.45
2	A'	3070	3039	21.62	58.56	0.74	0.85
3	A'	2985	2954	14.35	110.08	0.00	0.01
4	A'	2889	2860	70.75	113.34	0.10	0.18
5	A'	1479	1464	1.95	3.07	0.58	0.73
6	A'	1451	1436	2.30	23.32	0.74	0.85
7	A'	1413	1399	12.61	3.62	0.71	0.83
8	A'	1345	1331	1.72	1.40	0.65	0.79
9	A'	1243	1230	67.00	6.18	0.74	0.85
10	A'	1090	1079	34.82	4.53	0.51	0.68
11	A'	1008	998	42.21	3.88	0.12	0.21
12	A'	881	872	11.47	4.20	0.39	0.56
13	A'	401	397	9.64	0.26	0.73	0.84
14	A"	3068	3037	24.68	47.89	0.75	0.86
15	A"	2914	2884	66.39	89.71	0.75	0.86
16	A"	1432	1418	4.46	14.55	0.75	0.86
17	A"	1250	1238	0.12	11.60	0.75	0.86
18	A"	1142	1130	3.89	2.64	0.75	0.86
19	A"	791	783	0.17	0.14	0.75	0.86
20	A"	282	279	77.04	3.37	0.75	0.86
21	A"	232	230	28.95	0.84	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.172	-0.414	0.000
C2	0.000	0.556	0.000
O3	-1.201	-0.213	0.000
H4	-1.942	0.413	0.000
H5	2.129	0.131	0.000
H6	1.136	-1.060	0.892
H7	1.136	-1.060	-0.892
H8	0.059	1.215	0.893
H9	0.059	1.215	-0.893

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5219	2.3822	3.2226	1.1014	1.1014	1.1014	2.1664	2.1664
C2	1.5219		1.4266	1.9475	2.1711	2.1673	2.1673	1.1114	1.1114
O3	2.3822	1.4266		0.9702	3.3482	2.6412	2.6412	2.1036	2.1036
H4	3.2226	1.9475	0.9702		4.0811	3.5272	3.5272	2.3332	2.3332
H5	1.1014	2.1711	3.3482	4.0811		1.7887	1.7887	2.5019	2.5019
H6	1.1014	2.1673	2.6412	3.5272	1.7887		1.7834	2.5172	3.0857
H7	1.1014	2.1673	2.6412	3.5272	1.7887	1.7834		3.0857	2.5172
H8	2.1664	1.1114	2.1036	2.3332	2.5019	2.5172	3.0857		1.7860
H9	2.1664	1.1114	2.1036	2.3332	2.5019	3.0857	2.5172	1.7860

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.744	C1	C2	H8	109.726
C1	C2	H9	109.726	C2	C1	H5	110.689
C2	C1	H6	110.388	C2	C1	H7	110.388
C2	O3	H4	107.146	O3	C2	H8	111.356
O3	C2	H9	111.356	H5	C1	H6	108.591
H5	C1	H7	108.591	H6	C1	H7	108.120
H8	C2	H9	106.934

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

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	-0.389
2	C	-0.087
3	O	-0.390
4	H	0.283
5	H	0.123
6	H	0.136
7	H	0.136
8	H	0.094
9	H	0.094

	x	y	z	Total
	-0.053	1.348	0.000	1.349
CHELPG
AIM
ESP

	x	y	z
x	4.766	-0.185	0.000
y	-0.185	4.183	0.000
z	0.000	0.000	3.846

<r²>	54.351
(<r²>)^1/2	7.372

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBEPBEultrafine/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)