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	hartrees
Energy at 0K	-154.150181
Energy at 298.15K	-154.156992
HF Energy	-154.150181
Nuclear repulsion energy	82.523786

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'	4183	3791	54.98	84.54	0.25	0.41
2	A'	3227	2925	49.11	56.83	0.75	0.86
3	A'	3167	2870	20.84	184.16	0.01	0.02
4	A'	3134	2840	76.00	105.16	0.13	0.23
5	A'	1654	1499	1.92	3.60	0.74	0.85
6	A'	1617	1465	2.86	8.05	0.73	0.84
7	A'	1586	1438	13.90	3.84	0.34	0.51
8	A'	1524	1382	0.36	0.06	0.54	0.70
9	A'	1373	1245	103.39	1.51	0.52	0.68
10	A'	1202	1089	33.86	6.34	0.65	0.79
11	A'	1120	1015	61.61	4.15	0.20	0.34
12	A'	965	875	7.02	8.65	0.23	0.38
13	A'	447	406	11.24	0.33	0.57	0.72
14	A"	3237	2934	55.77	38.10	0.75	0.86
15	A"	3155	2860	60.09	99.54	0.75	0.86
16	A"	1598	1449	4.49	7.02	0.75	0.86
17	A"	1412	1280	0.19	6.63	0.75	0.86
18	A"	1285	1165	5.16	0.44	0.75	0.86
19	A"	877	795	0.02	0.04	0.75	0.86
20	A"	299	271	84.28	1.48	0.75	0.86
21	A"	263	238	50.11	0.38	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.166	-0.416	0.000
C2	0.000	0.547	0.000
O3	-1.191	-0.196	0.000
H4	-1.933	0.378	0.000
H5	2.104	0.126	0.000
H6	1.134	-1.050	0.878
H7	1.134	-1.050	-0.878
H8	0.047	1.187	0.877
H9	0.047	1.187	-0.877

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5124	2.3668	3.1992	1.0840	1.0829	1.0829	2.1433	2.1433
C2	1.5124		1.4035	1.9405	2.1458	2.1461	2.1461	1.0870	1.0870
O3	2.3668	1.4035		0.9385	3.3106	2.6273	2.6273	2.0527	2.0527
H4	3.1992	1.9405	0.9385		4.0452	3.4951	3.4951	2.3116	2.3116
H5	1.0840	2.1458	3.3106	4.0452		1.7594	1.7594	2.4756	2.4756
H6	1.0829	2.1461	2.6273	3.4951	1.7594		1.7554	2.4872	3.0440
H7	1.0829	2.1461	2.6273	3.4951	1.7594	1.7554		3.0440	2.4872
H8	2.1433	1.0870	2.0527	2.3116	2.4756	2.4872	3.0440		1.7546
H9	2.1433	1.0870	2.0527	2.3116	2.4756	3.0440	2.4872	1.7546

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.464	C1	C2	H8	110.007
C1	C2	H9	110.007	C2	C1	H5	110.380
C2	C1	H6	110.477	C2	C1	H7	110.477
C2	O3	H4	110.321	O3	C2	H8	110.368
O3	C2	H9	110.368	H5	C1	H6	108.571
H5	C1	H7	108.571	H6	C1	H7	108.299
H8	C2	H9	107.626

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HF/Def2TZVPP

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	-0.150
2	C	0.158
3	O	-0.418
4	H	0.197
5	H	0.040
6	H	0.058
7	H	0.058
8	H	0.029
9	H	0.029

	x	y	z	Total
	0.081	1.643	0.000	1.645
CHELPG
AIM
ESP

	x	y	z
x	4.691	-0.139	0.000
y	-0.139	4.264	0.000
z	0.000	0.000	3.971

<r²>	53.678
(<r²>)^1/2	7.327

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HF/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)