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	hartrees
Energy at 0K	-153.222681
Energy at 298.15K	-153.229476
HF Energy	-153.222681
Nuclear repulsion energy	81.595856

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'	3866	3490	8.19	134.07	0.32	0.49
2	A'	3276	2957	31.86	57.62	0.74	0.85
3	A'	3213	2900	14.83	120.38	0.02	0.05
4	A'	3180	2871	54.50	86.43	0.20	0.34
5	A'	1710	1544	2.18	8.84	0.74	0.85
6	A'	1675	1512	5.26	28.24	0.75	0.86
7	A'	1584	1430	10.91	2.96	0.49	0.65
8	A'	1573	1419	6.72	1.68	0.75	0.86
9	A'	1371	1237	92.54	8.40	0.63	0.77
10	A'	1198	1081	1.49	7.75	0.51	0.68
11	A'	1084	979	76.28	3.33	0.61	0.76
12	A'	952	859	2.78	13.25	0.26	0.41
13	A'	426	384	16.85	0.47	0.67	0.80
14	A"	3288	2968	37.10	40.33	0.75	0.86
15	A"	3206	2893	65.45	92.19	0.75	0.86
16	A"	1656	1495	4.27	22.45	0.75	0.86
17	A"	1434	1294	0.50	15.95	0.75	0.86
18	A"	1282	1157	7.63	4.90	0.75	0.86
19	A"	918	828	0.04	0.00	0.75	0.86
20	A"	313	282	158.65	7.31	0.75	0.86
21	A"	254	229	20.46	0.39	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	-0.393	0.000
C2	0.000	0.575	0.000
O3	-1.192	-0.241	0.000
H4	-1.986	0.310	0.000
H5	2.119	0.145	0.000
H6	1.127	-1.023	0.878
H7	1.127	-1.023	-0.878
H8	0.038	1.211	0.879
H9	0.038	1.211	-0.879

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5247	2.3745	3.2406	1.0836	1.0821	1.0821	2.1551	2.1551
C2	1.5247		1.4442	2.0033	2.1625	2.1440	2.1440	1.0853	1.0853
O3	2.3745	1.4442		0.9661	3.3331	2.5999	2.5999	2.0953	2.0953
H4	3.2406	2.0033	0.9661		4.1080	3.4981	3.4981	2.3828	2.3828
H5	1.0836	2.1625	3.3331	4.1080		1.7660	1.7660	2.4985	2.4985
H6	1.0821	2.1440	2.5999	3.4981	1.7660		1.7552	2.4860	3.0439
H7	1.0821	2.1440	2.5999	3.4981	1.7660	1.7552		3.0439	2.4860
H8	2.1551	1.0853	2.0953	2.3828	2.4985	2.4860	3.0439		1.7576
H9	2.1551	1.0853	2.0953	2.3828	2.4985	3.0439	2.4860	1.7576

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.193	C1	C2	H8	110.187
C1	C2	H9	110.187	C2	C1	H5	110.878
C2	C1	H6	109.498	C2	C1	H7	109.498
C2	O3	H4	110.873	O3	C2	H8	111.071
O3	C2	H9	111.071	H5	C1	H6	109.264
H5	C1	H7	109.264	H6	C1	H7	108.398
H8	C2	H9	108.143

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HF/3-21G*

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	-0.600
2	C	-0.093
3	O	-0.679
4	H	0.373
5	H	0.191
6	H	0.221
7	H	0.221
8	H	0.183
9	H	0.183

	x	y	z	Total
	0.052	1.936	0.000	1.936
CHELPG	0.056	1.907	0.000	1.908
AIM
ESP

	x	y	z
x	3.989	-0.115	0.000
y	-0.115	3.364	0.000
z	0.000	0.000	3.088

<r²>	54.197
(<r²>)^1/2	7.362

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HF/3-21G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)