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	hartrees
Energy at 0K	-154.906288
Energy at 298.15K	-154.912955
HF Energy	-154.736912
Nuclear repulsion energy	81.476577

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'	3842	3695	28.17	108.76	0.20	0.34
2	A'	3143	3022	26.80	54.46	0.75	0.86
3	A'	3062	2945	15.48	185.47	0.00	0.01
4	A'	3021	2906	65.85	129.34	0.07	0.14
5	A'	1516	1458	1.14	2.70	0.75	0.86
6	A'	1488	1431	2.32	6.06	0.75	0.86
7	A'	1444	1389	13.08	2.03	0.47	0.64
8	A'	1388	1335	1.11	0.03	0.58	0.74
9	A'	1272	1224	63.44	0.98	0.74	0.85
10	A'	1099	1057	36.16	6.28	0.45	0.62
11	A'	1048	1008	48.37	6.01	0.14	0.25
12	A'	901	866	16.37	6.39	0.17	0.29
13	A'	416	400	10.73	0.32	0.56	0.72
14	A"	3149	3029	30.52	38.52	0.75	0.86
15	A"	3059	2942	43.66	95.09	0.75	0.86
16	A"	1470	1414	5.63	4.70	0.75	0.86
17	A"	1295	1246	0.02	3.71	0.75	0.86
18	A"	1175	1130	2.58	0.43	0.75	0.86
19	A"	817	786	0.11	0.17	0.75	0.86
20	A"	300	288	86.86	1.27	0.75	0.86
21	A"	239	230	27.97	0.19	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	-0.398	0.000
C2	0.000	0.559	0.000
O3	-1.199	-0.228	0.000
H4	-1.959	0.364	0.000
H5	2.122	0.163	0.000
H6	1.150	-1.039	0.891
H7	1.150	-1.039	-0.891
H8	0.033	1.206	0.892
H9	0.033	1.206	-0.892

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5171	2.3829	3.2278	1.0985	1.0976	1.0976	2.1628	2.1628
C2	1.5171		1.4345	1.9686	2.1589	2.1604	2.1604	1.1027	1.1027
O3	2.3829	1.4345		0.9634	3.3446	2.6398	2.6398	2.0906	2.0906
H4	3.2278	1.9686	0.9634		4.0863	3.5252	3.5252	2.3391	2.3391
H5	1.0985	2.1589	3.3446	4.0863		1.7839	1.7839	2.5000	2.5000
H6	1.0976	2.1604	2.6398	3.5252	1.7839		1.7810	2.5072	3.0764
H7	1.0976	2.1604	2.6398	3.5252	1.7839	1.7810		3.0764	2.5072
H8	2.1628	1.1027	2.0906	2.3391	2.5000	2.5072	3.0764		1.7846
H9	2.1628	1.1027	2.0906	2.3391	2.5000	3.0764	2.5072	1.7846

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.643	C1	C2	H8	110.297
C1	C2	H9	110.297	C2	C1	H5	110.234
C2	C1	H6	110.404	C2	C1	H7	110.404
C2	O3	H4	108.771	O3	C2	H8	110.288
O3	C2	H9	110.288	H5	C1	H6	108.645
H5	C1	H7	108.645	H6	C1	H7	108.452
H8	C2	H9	108.038

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B2PLYP=FULL/aug-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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All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B2PLYP=FULL/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)