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	hartrees
Energy at 0K	-154.851535
Energy at 298.15K	-154.858243
HF Energy	-154.706755
Nuclear repulsion energy	81.755933

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'	3779	3587	13.84	107.96	0.31	0.47
2	A'	3168	3007	28.72	58.57	0.75	0.86
3	A'	3091	2934	14.31	107.03	0.01	0.03
4	A'	3026	2873	68.33	102.68	0.13	0.22
5	A'	1583	1502	2.46	4.77	0.66	0.80
6	A'	1552	1474	3.12	24.91	0.75	0.86
7	A'	1500	1423	16.60	5.85	0.63	0.77
8	A'	1445	1372	0.36	0.91	0.63	0.77
9	A'	1305	1239	86.30	6.69	0.74	0.85
10	A'	1135	1077	21.08	6.01	0.55	0.71
11	A'	1061	1007	54.94	3.05	0.20	0.33
12	A'	924	877	10.82	6.30	0.37	0.54
13	A'	422	400	11.77	0.27	0.67	0.80
14	A"	3176	3015	30.73	47.06	0.75	0.86
15	A"	3057	2901	72.09	86.81	0.75	0.86
16	A"	1535	1457	4.43	17.14	0.75	0.86
17	A"	1326	1259	0.10	14.29	0.75	0.86
18	A"	1211	1149	4.83	3.45	0.75	0.86
19	A"	839	797	0.00	0.05	0.75	0.86
20	A"	305	290	100.06	4.24	0.75	0.86
21	A"	257	244	35.45	0.87	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	-0.406	0.000
C2	0.000	0.558	0.000
O3	-1.194	-0.220	0.000
H4	-1.945	0.391	0.000
H5	2.119	0.139	0.000
H6	1.133	-1.045	0.886
H7	1.133	-1.045	-0.886
H8	0.047	1.207	0.886
H9	0.047	1.207	-0.886

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5163	2.3719	3.2159	1.0936	1.0925	1.0925	2.1567	2.1567
C2	1.5163		1.4255	1.9524	2.1597	2.1534	2.1534	1.0996	1.0996
O3	2.3719	1.4255		0.9682	3.3323	2.6231	2.6231	2.0887	2.0887
H4	3.2159	1.9524	0.9682		4.0717	3.5102	3.5102	2.3279	2.3279
H5	1.0936	2.1597	3.3323	4.0717		1.7766	1.7766	2.4941	2.4941
H6	1.0925	2.1534	2.6231	3.5102	1.7766		1.7711	2.5005	3.0646
H7	1.0925	2.1534	2.6231	3.5102	1.7766	1.7711		3.0646	2.5005
H8	2.1567	1.0996	2.0887	2.3279	2.4941	2.5005	3.0646		1.7726
H9	2.1567	1.0996	2.0887	2.3279	2.4941	3.0646	2.5005	1.7726

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.430	C1	C2	H8	110.045
C1	C2	H9	110.045	C2	C1	H5	110.641
C2	C1	H6	110.208	C2	C1	H7	110.208
C2	O3	H4	107.777	O3	C2	H8	110.963
O3	C2	H9	110.963	H5	C1	H6	108.712
H5	C1	H7	108.712	H6	C1	H7	108.302
H8	C2	H9	107.412

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B2PLYP/6-31G*

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	-0.459
2	C	-0.030
3	O	-0.637
4	H	0.401
5	H	0.146
6	H	0.164
7	H	0.164
8	H	0.125
9	H	0.125

	x	y	z	Total
	-0.005	1.613	0.000	1.613
CHELPG
AIM
ESP

	x	y	z
x	4.285	-0.119	0.000
y	-0.119	3.788	0.000
z	0.000	0.000	3.486

<r²>	54.056
(<r²>)^1/2	7.352

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B2PLYP/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)