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	hartrees
Energy at 0K	-155.064823
Energy at 298.15K	-155.071470
HF Energy	-155.064823
Nuclear repulsion energy	82.075224

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'	3891	3728	32.53	104.04	0.21	0.35
2	A'	3135	3004	23.62	54.19	0.74	0.85
3	A'	3058	2930	14.54	176.57	0.00	0.00
4	A'	3003	2878	65.34	143.98	0.06	0.12
5	A'	1526	1462	1.90	2.58	0.70	0.82
6	A'	1499	1436	2.77	6.47	0.75	0.86
7	A'	1454	1393	12.01	1.21	0.48	0.65
8	A'	1399	1341	2.48	0.06	0.39	0.57
9	A'	1273	1220	68.48	0.80	0.73	0.84
10	A'	1122	1075	43.12	5.41	0.50	0.66
11	A'	1047	1003	48.79	5.20	0.12	0.21
12	A'	911	872	11.08	5.07	0.19	0.32
13	A'	418	400	11.03	0.33	0.60	0.75
14	A"	3137	3006	27.08	39.60	0.75	0.86
15	A"	3032	2905	43.81	95.52	0.75	0.86
16	A"	1481	1419	6.53	4.44	0.75	0.86
17	A"	1304	1249	0.00	3.55	0.75	0.86
18	A"	1181	1132	3.31	0.41	0.75	0.86
19	A"	818	783	0.33	0.15	0.75	0.86
20	A"	279	267	75.80	1.09	0.75	0.86
21	A"	237	227	39.99	0.30	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.170	-0.402	0.000
C2	0.000	0.550	0.000
O3	-1.194	-0.217	0.000
H4	-1.944	0.378	0.000
H5	2.110	0.150	0.000
H6	1.143	-1.039	0.883
H7	1.143	-1.039	-0.883
H8	0.040	1.196	0.885
H9	0.040	1.196	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5080	2.3706	3.2098	1.0900	1.0896	1.0896	2.1471	2.1471
C2	1.5080		1.4188	1.9517	2.1472	2.1476	2.1476	1.0959	1.0959
O3	2.3706	1.4188		0.9573	3.3236	2.6296	2.6296	2.0736	2.0736
H4	3.2098	1.9517	0.9573		4.0601	3.5093	3.5093	2.3214	2.3214
H5	1.0900	2.1472	3.3236	4.0601		1.7693	1.7693	2.4816	2.4816
H6	1.0896	2.1476	2.6296	3.5093	1.7693		1.7662	2.4922	3.0555
H7	1.0896	2.1476	2.6296	3.5093	1.7693	1.7662		3.0555	2.4922
H8	2.1471	1.0959	2.0736	2.3214	2.4816	2.4922	3.0555		1.7694
H9	2.1471	1.0959	2.0736	2.3214	2.4816	3.0555	2.4922	1.7694

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.142	C1	C2	H8	110.084
C1	C2	H9	110.084	C2	C1	H5	110.439
C2	C1	H6	110.496	C2	C1	H7	110.496
C2	O3	H4	108.899	O3	C2	H8	110.438
O3	C2	H9	110.438	H5	C1	H6	108.533
H5	C1	H7	108.533	H6	C1	H7	108.275
H8	C2	H9	107.664

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: mPW1PW91/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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Number	Element	Mulliken
1	C	-0.634
2	C	-0.012
3	O	-0.442
4	H	0.094
5	H	0.206
6	H	0.217
7	H	0.217
8	H	0.177
9	H	0.177

	x	y	z	Total
	0.116	1.550	0.000	1.554
CHELPG
AIM
ESP

	x	y	z
x	5.431	-0.137	0.000
y	-0.137	4.881	0.000
z	0.000	0.000	4.514

<r²>	54.017
(<r²>)^1/2	7.350

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: mPW1PW91/aug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)