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	hartrees
Energy at 0K	-154.817696
Energy at 298.15K	-154.824391
HF Energy	-154.817696
Nuclear repulsion energy	81.340524

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'	3701	3541	4.07	135.96	0.31	0.47
2	A'	3169	3031	26.89	60.29	0.75	0.86
3	A'	3078	2945	14.64	122.76	0.01	0.02
4	A'	3018	2887	62.81	112.93	0.13	0.23
5	A'	1573	1504	1.65	6.22	0.65	0.79
6	A'	1548	1481	6.71	29.45	0.75	0.86
7	A'	1476	1412	16.10	6.60	0.66	0.80
8	A'	1454	1391	3.10	0.96	0.42	0.59
9	A'	1283	1227	66.38	9.85	0.71	0.83
10	A'	1125	1076	11.64	6.66	0.50	0.66
11	A'	1057	1011	68.40	2.56	0.20	0.34
12	A'	915	875	20.44	6.71	0.38	0.55
13	A'	418	400	16.08	0.37	0.69	0.82
14	A"	3177	3040	30.24	46.78	0.75	0.86
15	A"	3058	2925	68.33	94.91	0.75	0.86
16	A"	1529	1462	7.67	19.87	0.75	0.86
17	A"	1321	1264	0.82	16.13	0.75	0.86
18	A"	1194	1143	5.18	5.92	0.75	0.86
19	A"	852	815	0.68	0.01	0.75	0.86
20	A"	306	293	147.04	6.89	0.75	0.86
21	A"	244	233	34.88	0.98	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	-0.379	0.000
C2	0.000	0.567	0.000
O3	-1.195	-0.250	0.000
H4	-1.993	0.309	0.000
H5	2.123	0.176	0.000
H6	1.148	-1.020	0.886
H7	1.148	-1.020	-0.886
H8	0.029	1.216	0.888
H9	0.029	1.216	-0.888

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5121	2.3782	3.2458	1.0948	1.0937	1.0937	2.1577	2.1577
C2	1.5121		1.4480	2.0093	2.1589	2.1502	2.1502	1.1003	1.1003
O3	2.3782	1.4480		0.9739	3.3456	2.6211	2.6211	2.1066	2.1066
H4	3.2458	2.0093	0.9739		4.1179	3.5239	3.5239	2.3874	2.3874
H5	1.0948	2.1589	3.3456	4.1179		1.7789	1.7789	2.5010	2.5010
H6	1.0937	2.1502	2.6211	3.5239	1.7789		1.7711	2.5004	3.0658
H7	1.0937	2.1502	2.6211	3.5239	1.7789	1.7711		3.0658	2.5004
H8	2.1577	1.1003	2.1066	2.3874	2.5010	2.5004	3.0658		1.7769
H9	2.1577	1.1003	2.1066	2.3874	2.5010	3.0658	2.5004	1.7769

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.890	C1	C2	H8	110.371
C1	C2	H9	110.371	C2	C1	H5	110.797
C2	C1	H6	110.171	C2	C1	H7	110.171
C2	O3	H4	110.596	O3	C2	H8	110.772
O3	C2	H9	110.772	H5	C1	H6	108.753
H5	C1	H7	108.753	H6	C1	H7	108.133
H8	C2	H9	107.690

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HSEh1PBE/6-31G

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	-0.477
2	C	-0.080
3	O	-0.629
4	H	0.370
5	H	0.155
6	H	0.181
7	H	0.181
8	H	0.150
9	H	0.150

	x	y	z	Total
	0.028	1.906	0.000	1.906
CHELPG
AIM
ESP

<r²>	54.344
(<r²>)^1/2	7.372

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HSEh1PBE/6-31G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)