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	hartrees
Energy at 0K	-154.992786
Energy at 298.15K	-154.999436
HF Energy	-154.779266
Nuclear repulsion energy	81.929000

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'	3846	3690	30.52	107.77	0.20	0.33
2	A'	3131	3004	25.20	53.20	0.74	0.85
3	A'	3061	2937	14.86	178.08	0.00	0.01
4	A'	3015	2893	62.48	140.02	0.07	0.12
5	A'	1543	1481	1.48	2.59	0.73	0.85
6	A'	1517	1455	2.74	6.28	0.75	0.86
7	A'	1460	1401	12.76	1.29	0.44	0.61
8	A'	1414	1357	1.24	0.02	0.45	0.62
9	A'	1274	1222	63.05	0.84	0.75	0.86
10	A'	1108	1063	27.98	6.27	0.40	0.57
11	A'	1044	1002	61.39	4.99	0.16	0.28
12	A'	905	869	14.61	6.41	0.17	0.28
13	A'	419	402	10.83	0.34	0.58	0.73
14	A"	3135	3008	28.39	37.20	0.75	0.86
15	A"	3043	2919	40.98	92.78	0.75	0.86
16	A"	1500	1439	5.91	4.38	0.75	0.86
17	A"	1313	1259	0.00	3.37	0.75	0.86
18	A"	1190	1142	2.83	0.43	0.75	0.86
19	A"	826	792	0.16	0.15	0.75	0.86
20	A"	280	269	69.50	1.01	0.75	0.86
21	A"	235	225	45.15	0.34	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	-0.396	0.000
C2	0.000	0.555	0.000
O3	-1.195	-0.226	0.000
H4	-1.952	0.364	0.000
H5	2.110	0.158	0.000
H6	1.146	-1.032	0.882
H7	1.146	-1.032	-0.882
H8	0.034	1.197	0.884
H9	0.034	1.197	-0.884

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5105	2.3742	3.2167	1.0887	1.0880	1.0880	2.1491	2.1491
C2	1.5105		1.4271	1.9616	2.1473	2.1473	2.1473	1.0932	1.0932
O3	2.3742	1.4271		0.9599	3.3272	2.6282	2.6282	2.0773	2.0773
H4	3.2167	1.9616	0.9599		4.0677	3.5108	3.5108	2.3282	2.3282
H5	1.0887	2.1473	3.3272	4.0677		1.7679	1.7679	2.4845	2.4845
H6	1.0880	2.1473	2.6282	3.5108	1.7679		1.7647	2.4913	3.0540
H7	1.0880	2.1473	2.6282	3.5108	1.7679	1.7647		3.0540	2.4913
H8	2.1491	1.0932	2.0773	2.3282	2.4845	2.4913	3.0540		1.7680
H9	2.1491	1.0932	2.0773	2.3282	2.4845	3.0540	2.4913	1.7680

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.807	C1	C2	H8	110.234
C1	C2	H9	110.234	C2	C1	H5	110.357
C2	C1	H6	110.395	C2	C1	H7	110.395
C2	O3	H4	108.950	O3	C2	H8	110.322
O3	C2	H9	110.322	H5	C1	H6	108.627
H5	C1	H7	108.627	H6	C1	H7	108.381
H8	C2	H9	107.931

All results from a given calculation for CH₃CH₂OH (Ethanol)

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

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

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)