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	hartrees
Energy at 0K	-154.967918
Energy at 298.15K	-154.974570
HF Energy	-154.774562
Nuclear repulsion energy	81.906759

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'	3871	3871	31.66	101.43	0.23	0.37
2	A'	3131	3131	25.52	53.70	0.75	0.85
3	A'	3057	3057	14.64	159.88	0.00	0.01
4	A'	3009	3009	62.60	121.45	0.08	0.14
5	A'	1543	1543	1.53	2.51	0.75	0.86
6	A'	1517	1517	2.97	6.83	0.75	0.85
7	A'	1458	1458	11.72	1.63	0.31	0.47
8	A'	1414	1414	1.41	0.01	0.71	0.83
9	A'	1271	1271	65.26	1.07	0.75	0.86
10	A'	1108	1108	29.59	6.18	0.42	0.60
11	A'	1043	1043	60.22	4.76	0.17	0.30
12	A'	906	906	13.09	6.24	0.17	0.30
13	A'	419	419	11.08	0.30	0.59	0.74
14	A"	3136	3136	28.55	37.26	0.75	0.86
15	A"	3040	3040	41.76	93.01	0.75	0.86
16	A"	1498	1498	6.19	4.61	0.75	0.86
17	A"	1309	1309	0.00	3.89	0.75	0.86
18	A"	1190	1190	3.00	0.47	0.75	0.86
19	A"	825	825	0.17	0.12	0.75	0.86
20	A"	282	282	71.85	1.04	0.75	0.86
21	A"	238	238	47.82	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.173	-0.400	0.000
C2	0.000	0.556	0.000
O3	-1.195	-0.222	0.000
H4	-1.952	0.365	0.000
H5	2.112	0.152	0.000
H6	1.144	-1.036	0.883
H7	1.144	-1.036	-0.883
H8	0.036	1.199	0.884
H9	0.036	1.199	-0.884

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5127	2.3743	3.2178	1.0893	1.0886	1.0886	2.1520	2.1520
C2	1.5127		1.4257	1.9617	2.1506	2.1498	2.1498	1.0942	1.0942
O3	2.3743	1.4257		0.9591	3.3282	2.6288	2.6288	2.0774	2.0774
H4	3.2178	1.9617	0.9591		4.0705	3.5117	3.5117	2.3300	2.3300
H5	1.0893	2.1506	3.3282	4.0705		1.7686	1.7686	2.4883	2.4883
H6	1.0886	2.1498	2.6288	3.5117	1.7686		1.7650	2.4948	3.0572
H7	1.0886	2.1498	2.6288	3.5117	1.7686	1.7650		3.0572	2.4948
H8	2.1520	1.0942	2.0774	2.3300	2.4883	2.4948	3.0572		1.7690
H9	2.1520	1.0942	2.0774	2.3300	2.4883	3.0572	2.4948	1.7690

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.768	C1	C2	H8	110.241
C1	C2	H9	110.241	C2	C1	H5	110.430
C2	C1	H6	110.407	C2	C1	H7	110.407
C2	O3	H4	109.121	O3	C2	H8	110.366
O3	C2	H9	110.366	H5	C1	H6	108.602
H5	C1	H7	108.602	H6	C1	H7	108.330
H8	C2	H9	107.870

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B2PLYP/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	-0.370
2	C	0.056
3	O	-0.616
4	H	0.218
5	H	0.145
6	H	0.147
7	H	0.147
8	H	0.136
9	H	0.136

	x	y	z	Total
	0.150	1.615	0.000	1.622
CHELPG
AIM
ESP

	x	y	z
x	5.308	-0.112	0.000
y	-0.112	4.722	0.000
z	0.000	0.000	4.385

<r²>	54.337
(<r²>)^1/2	7.371

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B2PLYP/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)