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	hartrees
Energy at 0K	-154.841831
Energy at 298.15K	-154.848425
HF Energy	-154.841831
Nuclear repulsion energy	81.233393

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'	3671	3650	12.79	123.82	0.30	0.46
2	A'	3068	3050	21.83	70.39	0.75	0.85
3	A'	2978	2961	16.13	142.87	0.00	0.01
4	A'	2878	2861	80.83	142.95	0.10	0.18
5	A'	1453	1444	2.17	4.65	0.61	0.76
6	A'	1426	1418	2.17	22.67	0.74	0.85
7	A'	1405	1397	12.03	5.90	0.63	0.77
8	A'	1329	1322	1.35	1.01	0.68	0.81
9	A'	1235	1228	73.72	5.28	0.72	0.84
10	A'	1087	1081	41.59	4.91	0.67	0.80
11	A'	1013	1007	37.74	4.62	0.13	0.23
12	A'	883	878	13.45	3.68	0.48	0.65
13	A'	402	399	9.93	0.29	0.75	0.86
14	A"	3064	3047	25.03	61.23	0.75	0.86
15	A"	2903	2886	79.00	118.31	0.75	0.86
16	A"	1402	1394	5.85	14.10	0.75	0.86
17	A"	1241	1234	0.18	10.34	0.75	0.86
18	A"	1127	1120	3.79	3.02	0.75	0.86
19	A"	793	788	0.24	0.15	0.75	0.86
20	A"	289	288	75.54	3.67	0.75	0.86
21	A"	242	241	32.47	1.31	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.171	-0.413	0.000
C2	0.000	0.557	0.000
O3	-1.201	-0.216	0.000
H4	-1.945	0.416	0.000
H5	2.136	0.132	0.000
H6	1.133	-1.064	0.897
H7	1.133	-1.064	-0.897
H8	0.061	1.221	0.898
H9	0.061	1.221	-0.898

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5202	2.3798	3.2238	1.1084	1.1087	1.1087	2.1699	2.1699
C2	1.5202		1.4281	1.9497	2.1784	2.1713	2.1713	1.1190	1.1190
O3	2.3798	1.4281		0.9763	3.3553	2.6400	2.6400	2.1133	2.1133
H4	3.2238	1.9497	0.9763		4.0909	3.5309	3.5309	2.3407	2.3407
H5	1.1084	2.1784	3.3553	4.0909		1.7998	1.7998	2.5102	2.5102
H6	1.1087	2.1713	2.6400	3.5309	1.7998		1.7932	2.5241	3.0972
H7	1.1087	2.1713	2.6400	3.5309	1.7998	1.7932		3.0972	2.5241
H8	2.1699	1.1190	2.1133	2.3407	2.5102	2.5241	3.0972		1.7966
H9	2.1699	1.1190	2.1133	2.3407	2.5102	3.0972	2.5241	1.7966

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.598	C1	C2	H8	109.669
C1	C2	H9	109.669	C2	C1	H5	110.959
C2	C1	H6	110.389	C2	C1	H7	110.389
C2	O3	H4	106.862	O3	C2	H8	111.561
O3	C2	H9	111.561	H5	C1	H6	108.538
H5	C1	H7	108.538	H6	C1	H7	107.943
H8	C2	H9	106.781

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBEPBE/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	-0.070
2	C	0.045
3	O	-0.245
4	H	0.137
5	H	0.027
6	H	0.041
7	H	0.041
8	H	0.012
9	H	0.012

	x	y	z	Total
	-0.128	1.388	0.000	1.394
CHELPG
AIM
ESP

	x	y	z
x	4.796	-0.221	0.000
y	-0.221	4.265	0.000
z	0.000	0.000	3.840

<r²>	54.557
(<r²>)^1/2	7.386

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBEPBE/cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)