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	hartrees
Energy at 0K	-154.871655
Energy at 298.15K	-154.878316
HF Energy	-154.871655
Nuclear repulsion energy	81.904463

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'	3904	3729	32.27	100.25	0.26	0.41
2	A'	3156	3015	23.50	63.55	0.75	0.86
3	A'	3070	2932	15.28	144.90	0.01	0.01
4	A'	3011	2877	73.43	124.48	0.10	0.18
5	A'	1529	1461	2.07	4.30	0.75	0.85
6	A'	1502	1435	3.61	13.27	0.73	0.85
7	A'	1457	1391	17.44	3.29	0.48	0.65
8	A'	1399	1336	2.40	0.29	0.51	0.67
9	A'	1268	1211	81.55	3.16	0.74	0.85
10	A'	1131	1081	47.24	6.62	0.57	0.72
11	A'	1050	1003	45.06	4.22	0.18	0.30
12	A'	917	876	10.41	5.29	0.33	0.50
13	A'	419	400	12.56	0.32	0.58	0.73
14	A"	3160	3019	25.59	47.99	0.75	0.86
15	A"	3047	2911	53.75	108.58	0.75	0.86
16	A"	1484	1417	8.15	9.84	0.75	0.86
17	A"	1303	1245	0.11	8.83	0.75	0.86
18	A"	1181	1129	4.37	0.59	0.75	0.86
19	A"	819	782	0.17	0.16	0.75	0.86
20	A"	290	277	104.94	1.40	0.75	0.86
21	A"	245	234	43.13	0.14	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.405	0.000
C2	0.000	0.553	0.000
O3	-1.194	-0.215	0.000
H4	-1.950	0.379	0.000
H5	2.116	0.144	0.000
H6	1.139	-1.046	0.886
H7	1.139	-1.046	-0.886
H8	0.044	1.201	0.889
H9	0.044	1.201	-0.889

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5117	2.3708	3.2163	1.0947	1.0940	1.0940	2.1529	2.1529
C2	1.5117		1.4191	1.9573	2.1554	2.1536	2.1536	1.1008	1.1008
O3	2.3708	1.4191		0.9615	3.3294	2.6299	2.6299	2.0798	2.0798
H4	3.2163	1.9573	0.9615		4.0728	3.5150	3.5150	2.3324	2.3324
H5	1.0947	2.1554	3.3294	4.0728		1.7768	1.7768	2.4899	2.4899
H6	1.0940	2.1536	2.6299	3.5150	1.7768		1.7726	2.4991	3.0653
H7	1.0940	2.1536	2.6299	3.5150	1.7768	1.7726		3.0653	2.4991
H8	2.1529	1.1008	2.0798	2.3324	2.4899	2.4991	3.0653		1.7774
H9	2.1529	1.1008	2.0798	2.3324	2.4899	3.0653	2.4991	1.7774

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.937	C1	C2	H8	109.998
C1	C2	H9	109.998	C2	C1	H5	110.555
C2	C1	H6	110.449	C2	C1	H7	110.449
C2	O3	H4	109.097	O3	C2	H8	110.620
O3	C2	H9	110.620	H5	C1	H6	108.548
H5	C1	H7	108.548	H6	C1	H7	108.222
H8	C2	H9	107.676

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBE1PBE/6-31+G**

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	-0.495
2	C	-0.144
3	O	-0.525
4	H	0.351
5	H	0.165
6	H	0.182
7	H	0.182
8	H	0.142
9	H	0.142

	x	y	z	Total
	0.115	1.750	0.000	1.754
CHELPG
AIM
ESP

	x	y	z
x	4.773	-0.077	0.000
y	-0.077	4.361	0.000
z	0.000	0.000	4.061

<r²>	54.191
(<r²>)^1/2	7.361

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBE1PBE/6-31+G**

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)