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	hartrees
Energy at 0K	-155.105147
Energy at 298.15K	-155.111773
HF Energy	-155.105147
Nuclear repulsion energy	81.758425

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'	3851	3851	29.47	105.36	0.24	0.39
2	A'	3097	3097	27.58	56.77	0.74	0.85
3	A'	3031	3031	15.47	160.39	0.00	0.01
4	A'	2975	2975	65.45	127.62	0.08	0.14
5	A'	1528	1528	1.62	2.47	0.75	0.86
6	A'	1502	1502	3.14	7.28	0.75	0.86
7	A'	1446	1446	11.24	1.33	0.34	0.51
8	A'	1405	1405	1.69	0.02	0.34	0.51
9	A'	1264	1264	66.70	1.11	0.74	0.85
10	A'	1099	1099	26.64	6.01	0.43	0.60
11	A'	1028	1028	65.83	4.52	0.18	0.31
12	A'	896	896	12.49	5.90	0.19	0.32
13	A'	418	418	11.09	0.31	0.60	0.75
14	A"	3100	3100	31.04	40.05	0.75	0.86
15	A"	2999	2999	45.46	99.44	0.75	0.86
16	A"	1485	1485	6.34	4.68	0.75	0.86
17	A"	1298	1298	0.00	4.10	0.75	0.86
18	A"	1179	1179	3.08	0.51	0.75	0.86
19	A"	820	820	0.24	0.13	0.75	0.86
20	A"	276	276	74.73	1.17	0.75	0.86
21	A"	234	234	44.55	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.176	-0.401	0.000
C2	0.000	0.554	0.000
O3	-1.199	-0.220	0.000
H4	-1.957	0.369	0.000
H5	2.116	0.153	0.000
H6	1.151	-1.039	0.883
H7	1.151	-1.039	-0.883
H8	0.037	1.199	0.885
H9	0.037	1.199	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5152	2.3822	3.2267	1.0907	1.0901	1.0901	2.1549	2.1549
C2	1.5152		1.4272	1.9659	2.1538	2.1549	2.1549	1.0961	1.0961
O3	2.3822	1.4272		0.9602	3.3360	2.6408	2.6408	2.0798	2.0798
H4	3.2267	1.9659	0.9602		4.0790	3.5248	3.5248	2.3342	2.3342
H5	1.0907	2.1538	3.3360	4.0790		1.7699	1.7699	2.4907	2.4907
H6	1.0901	2.1549	2.6408	3.5248	1.7699		1.7666	2.5008	3.0629
H7	1.0901	2.1549	2.6408	3.5248	1.7699	1.7666		3.0629	2.5008
H8	2.1549	1.0961	2.0798	2.3342	2.4907	2.5008	3.0629		1.7705
H9	2.1549	1.0961	2.0798	2.3342	2.4907	3.0629	2.5008	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.082	C1	C2	H8	110.190
C1	C2	H9	110.190	C2	C1	H5	110.429
C2	C1	H6	110.550	C2	C1	H7	110.550
C2	O3	H4	109.303	O3	C2	H8	110.331
O3	C2	H9	110.331	H5	C1	H6	108.500
H5	C1	H7	108.500	H6	C1	H7	108.241
H8	C2	H9	107.724

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

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	-0.375
2	C	0.031
3	O	-0.598
4	H	0.224
5	H	0.146
6	H	0.147
7	H	0.147
8	H	0.138
9	H	0.138

	x	y	z
x	5.387	-0.126	0.000
y	-0.126	4.788	0.000
z	0.000	0.000	4.441

<r²>	54.533
(<r²>)^1/2	7.385

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYPultrafine/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)