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	hartrees
Energy at 0K	-155.021826
Energy at 298.15K	-155.028454
HF Energy	-155.021826
Nuclear repulsion energy	80.630005

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'	3683	3540	3.77	131.59	0.30	0.47
2	A'	3142	3020	45.45	52.55	0.75	0.86
3	A'	3052	2934	21.53	155.06	0.01	0.02
4	A'	3009	2892	82.02	103.02	0.10	0.19
5	A'	1538	1479	2.76	1.10	0.66	0.80
6	A'	1522	1464	7.16	23.96	0.75	0.86
7	A'	1450	1394	19.81	3.60	0.50	0.66
8	A'	1432	1377	4.14	0.19	0.75	0.86
9	A'	1253	1205	63.42	12.23	0.62	0.77
10	A'	1099	1056	9.06	8.18	0.42	0.59
11	A'	1032	992	72.77	4.63	0.34	0.51
12	A'	886	852	19.23	9.21	0.28	0.43
13	A'	407	392	16.99	0.36	0.64	0.78
14	A"	3155	3033	52.74	36.19	0.75	0.86
15	A"	3056	2938	70.21	76.35	0.75	0.86
16	A"	1501	1443	9.90	13.07	0.75	0.86
17	A"	1296	1246	1.01	15.94	0.75	0.86
18	A"	1169	1124	5.39	4.04	0.75	0.86
19	A"	839	807	2.93	0.16	0.75	0.86
20	A"	299	287	141.92	6.89	0.75	0.86
21	A"	235	226	45.05	1.23	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.194	-0.378	0.000
C2	0.000	0.575	0.000
O3	-1.208	-0.258	0.000
H4	-2.016	0.298	0.000
H5	2.136	0.186	0.000
H6	1.169	-1.019	0.888
H7	1.169	-1.019	-0.888
H8	0.023	1.219	0.894
H9	0.023	1.219	-0.894

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5272	2.4054	3.2802	1.0981	1.0960	1.0960	2.1730	2.1730
C2	1.5272		1.4674	2.0348	2.1714	2.1669	2.1669	1.1024	1.1024
O3	2.4054	1.4674		0.9803	3.3741	2.6494	2.6494	2.1206	2.1206
H4	3.2802	2.0348	0.9803		4.1538	3.5589	3.5589	2.4091	2.4091
H5	1.0981	2.1714	3.3741	4.1538		1.7827	1.7827	2.5170	2.5170
H6	1.0960	2.1669	2.6494	3.5589	1.7827		1.7763	2.5151	3.0824
H7	1.0960	2.1669	2.6494	3.5589	1.7827	1.7763		3.0824	2.5151
H8	2.1730	1.1024	2.1206	2.4091	2.5170	2.5151	3.0824		1.7877
H9	2.1730	1.1024	2.1206	2.4091	2.5170	3.0824	2.5151	1.7877

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.860	C1	C2	H8	110.408
C1	C2	H9	110.408	C2	C1	H5	110.542
C2	C1	H6	110.306	C2	C1	H7	110.306
C2	O3	H4	110.894	O3	C2	H8	110.410
O3	C2	H9	110.410	H5	C1	H6	108.680
H5	C1	H7	108.680	H6	C1	H7	108.266
H8	C2	H9	108.354

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYP/SDD

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	-0.594
2	C	-0.208
3	O	-0.496
4	H	0.343
5	H	0.180
6	H	0.214
7	H	0.214
8	H	0.174
9	H	0.174

	x	y	z	Total
	0.120	2.023	0.000	2.027
CHELPG
AIM
ESP

	x	y	z
x	4.401	-0.121	0.000
y	-0.121	3.650	0.000
z	0.000	0.000	3.257

<r²>	55.126
(<r²>)^1/2	7.425

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYP/SDD

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)