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	hartrees
Energy at 0K	-155.012362
Energy at 298.15K	-155.019023
HF Energy	-155.012362
Nuclear repulsion energy	82.089235

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'	3903	3726	23.49	94.52	0.29	0.45
2	A'	3157	3014	23.09	57.32	0.75	0.85
3	A'	3069	2930	14.20	109.02	0.01	0.01
4	A'	2992	2856	67.30	107.64	0.11	0.19
5	A'	1534	1465	2.23	3.63	0.63	0.78
6	A'	1503	1435	2.16	19.69	0.75	0.85
7	A'	1470	1404	12.94	3.33	0.61	0.76
8	A'	1399	1335	1.95	0.87	0.71	0.83
9	A'	1286	1227	80.12	4.45	0.75	0.86
10	A'	1144	1093	39.02	4.96	0.58	0.73
11	A'	1049	1001	39.77	3.77	0.13	0.22
12	A'	918	876	7.81	5.06	0.34	0.51
13	A'	415	396	10.30	0.26	0.68	0.81
14	A"	3157	3014	25.53	46.02	0.75	0.86
15	A"	3022	2885	62.77	86.07	0.75	0.86
16	A"	1484	1417	4.69	13.66	0.75	0.86
17	A"	1304	1245	0.01	10.73	0.75	0.86
18	A"	1188	1134	4.75	1.77	0.75	0.86
19	A"	818	781	0.13	0.08	0.75	0.86
20	A"	289	276	86.60	2.76	0.75	0.86
21	A"	243	232	28.89	0.53	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.164	-0.416	0.000
C2	0.000	0.551	0.000
O3	-1.193	-0.204	0.000
H4	-1.930	0.407	0.000
H5	2.114	0.124	0.000
H6	1.127	-1.056	0.885
H7	1.127	-1.056	-0.885
H8	0.058	1.203	0.885
H9	0.058	1.203	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5133	2.3664	3.2020	1.0925	1.0924	1.0924	2.1512	2.1512
C2	1.5133		1.4111	1.9355	2.1566	2.1526	2.1526	1.1008	1.1008
O3	2.3664	1.4111		0.9575	3.3228	2.6248	2.6248	2.0795	2.0795
H4	3.2020	1.9355	0.9575		4.0541	3.5027	3.5027	2.3170	2.3170
H5	1.0925	2.1566	3.3228	4.0541		1.7744	1.7744	2.4850	2.4850
H6	1.0924	2.1526	2.6248	3.5027	1.7744		1.7691	2.4989	3.0620
H7	1.0924	2.1526	2.6248	3.5027	1.7744	1.7691		3.0620	2.4989
H8	2.1512	1.1008	2.0795	2.3170	2.4850	2.4989	3.0620		1.7700
H9	2.1512	1.1008	2.0795	2.3170	2.4850	3.0620	2.4989	1.7700

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.988	C1	C2	H8	109.755
C1	C2	H9	109.755	C2	C1	H5	110.679
C2	C1	H6	110.364	C2	C1	H7	110.364
C2	O3	H4	108.073	O3	C2	H8	111.160
O3	C2	H9	111.160	H5	C1	H6	108.610
H5	C1	H7	108.610	H6	C1	H7	108.144
H8	C2	H9	107.022

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: mPW1PW91/6-31G(2df,p)

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	-0.434
2	C	-0.082
3	O	-0.449
4	H	0.304
5	H	0.138
6	H	0.152
7	H	0.152
8	H	0.110
9	H	0.110

	x	y	z	Total
	-0.023	1.430	0.000	1.430
CHELPG
AIM
ESP

	x	y	z
x	4.535	-0.165	0.000
y	-0.165	4.026	0.000
z	0.000	0.000	3.733

<r²>	53.612
(<r²>)^1/2	7.322

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: mPW1PW91/6-31G(2df,p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)