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	hartrees
Energy at 0K	-155.065083
Energy at 298.15K	-155.071729
HF Energy	-155.065083
Nuclear repulsion energy	81.422057

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'	3828	3715	27.37	111.88	0.22	0.36
2	A'	3113	3020	28.02	57.37	0.75	0.86
3	A'	3038	2948	15.97	183.85	0.00	0.01
4	A'	2989	2901	68.50	138.21	0.07	0.13
5	A'	1501	1456	1.28	2.69	0.73	0.84
6	A'	1473	1429	2.40	6.47	0.75	0.86
7	A'	1432	1390	12.72	1.79	0.54	0.70
8	A'	1378	1337	1.51	0.06	0.40	0.57
9	A'	1265	1227	65.72	1.05	0.69	0.82
10	A'	1094	1061	35.35	6.10	0.47	0.64
11	A'	1035	1005	52.09	5.75	0.15	0.26
12	A'	894	868	14.89	5.78	0.20	0.33
13	A'	416	404	10.73	0.32	0.58	0.74
14	A"	3117	3025	31.96	41.52	0.75	0.86
15	A"	3021	2931	46.92	102.15	0.75	0.86
16	A"	1455	1412	5.78	4.82	0.75	0.86
17	A"	1285	1247	0.02	3.92	0.75	0.86
18	A"	1166	1131	2.70	0.48	0.75	0.86
19	A"	812	788	0.18	0.19	0.75	0.86
20	A"	297	288	90.22	1.42	0.75	0.86
21	A"	234	227	24.79	0.18	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	-0.400	0.000
C2	0.000	0.557	0.000
O3	-1.202	-0.224	0.000
H4	-1.962	0.368	0.000
H5	2.124	0.161	0.000
H6	1.154	-1.042	0.891
H7	1.154	-1.042	-0.891
H8	0.035	1.206	0.893
H9	0.035	1.206	-0.893

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5184	2.3871	3.2333	1.0992	1.0985	1.0985	2.1642	2.1642
C2	1.5184		1.4333	1.9709	2.1606	2.1638	2.1638	1.1040	1.1040
O3	2.3871	1.4333		0.9638	3.3480	2.6477	2.6477	2.0906	2.0906
H4	3.2333	1.9709	0.9638		4.0912	3.5341	3.5341	2.3420	2.3420
H5	1.0992	2.1606	3.3480	4.0912		1.7842	1.7842	2.5005	2.5005
H6	1.0985	2.1638	2.6477	3.5341	1.7842		1.7815	2.5110	3.0799
H7	1.0985	2.1638	2.6477	3.5341	1.7842	1.7815		3.0799	2.5110
H8	2.1642	1.1040	2.0906	2.3420	2.5005	2.5110	3.0799		1.7853
H9	2.1642	1.1040	2.0906	2.3420	2.5005	3.0799	2.5110	1.7853

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.908	C1	C2	H8	110.229
C1	C2	H9	110.229	C2	C1	H5	110.238
C2	C1	H6	110.529	C2	C1	H7	110.529
C2	O3	H4	109.036	O3	C2	H8	110.289
O3	C2	H9	110.289	H5	C1	H6	108.557
H5	C1	H7	108.557	H6	C1	H7	108.366
H8	C2	H9	107.905

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

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	0.734
2	C	1.115
3	O	-0.422
4	H	0.054
5	H	-0.222
6	H	-0.244
7	H	-0.244
8	H	-0.386
9	H	-0.386

	x	y	z	Total
	0.154	1.572	0.000	1.579
CHELPG
AIM
ESP

	x	y	z
x	5.597	-0.132	0.000
y	-0.132	5.009	0.000
z	0.000	0.000	4.628

<r²>	54.890
(<r²>)^1/2	7.409

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYPultrafine/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)