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	hartrees
Energy at 0K	-154.849698
Energy at 298.15K	-154.856397
HF Energy	-154.849698
Nuclear repulsion energy	81.982554

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'	3824	3634	16.94	108.36	0.31	0.47
2	A'	3166	3008	25.06	60.55	0.75	0.86
3	A'	3082	2929	13.90	110.99	0.01	0.02
4	A'	3006	2857	71.98	110.24	0.12	0.21
5	A'	1561	1483	2.55	4.87	0.63	0.77
6	A'	1530	1454	3.29	25.40	0.75	0.86
7	A'	1488	1414	15.32	5.49	0.63	0.77
8	A'	1422	1351	2.10	1.07	0.68	0.81
9	A'	1299	1235	94.57	6.13	0.74	0.85
10	A'	1152	1095	35.76	5.74	0.61	0.76
11	A'	1061	1008	42.04	3.19	0.14	0.25
12	A'	928	882	7.76	5.29	0.42	0.59
13	A'	420	399	11.87	0.27	0.67	0.81
14	A"	3168	3011	27.19	49.82	0.75	0.86
15	A"	3036	2885	73.06	91.60	0.75	0.86
16	A"	1510	1435	5.77	17.18	0.75	0.86
17	A"	1315	1250	0.11	14.50	0.75	0.86
18	A"	1197	1138	5.40	2.70	0.75	0.86
19	A"	828	787	0.08	0.06	0.75	0.86
20	A"	307	292	108.45	4.10	0.75	0.86
21	A"	255	242	28.75	0.62	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.165	-0.413	0.000
C2	0.000	0.552	0.000
O3	-1.192	-0.209	0.000
H4	-1.936	0.406	0.000
H5	2.117	0.127	0.000
H6	1.126	-1.054	0.886
H7	1.126	-1.054	-0.886
H8	0.056	1.205	0.887
H9	0.056	1.205	-0.887

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5127	2.3650	3.2067	1.0950	1.0945	1.0945	2.1527	2.1527
C2	1.5127		1.4138	1.9412	2.1593	2.1527	2.1527	1.1026	1.1026
O3	2.3650	1.4138		0.9653	3.3256	2.6216	2.6216	2.0834	2.0834
H4	3.2067	1.9412	0.9653		4.0623	3.5062	3.5062	2.3217	2.3217
H5	1.0950	2.1593	3.3256	4.0623		1.7784	1.7784	2.4894	2.4894
H6	1.0945	2.1527	2.6216	3.5062	1.7784		1.7726	2.4998	3.0649
H7	1.0945	2.1527	2.6216	3.5062	1.7784	1.7726		3.0649	2.4998
H8	2.1527	1.1026	2.0834	2.3217	2.4894	2.4998	3.0649		1.7740
H9	2.1527	1.1026	2.0834	2.3217	2.4894	3.0649	2.4998	1.7740

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.785	C1	C2	H8	109.802
C1	C2	H9	109.802	C2	C1	H5	110.783
C2	C1	H6	110.289	C2	C1	H7	110.289
C2	O3	H4	107.870	O3	C2	H8	111.171
O3	C2	H9	111.171	H5	C1	H6	108.630
H5	C1	H7	108.630	H6	C1	H7	108.149
H8	C2	H9	107.114

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBE1PBE/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	-0.525
2	C	-0.084
3	O	-0.626
4	H	0.407
5	H	0.168
6	H	0.186
7	H	0.186
8	H	0.145
9	H	0.145

	x	y	z	Total
	-0.036	1.578	0.000	1.578
CHELPG
AIM
ESP

	x	y	z
x	4.302	-0.138	0.000
y	-0.138	3.837	0.000
z	0.000	0.000	3.528

<r²>	53.729
(<r²>)^1/2	7.330

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBE1PBE/6-31G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)