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	hartrees
Energy at 0K	-154.908507
Energy at 298.15K	-154.915064
HF Energy	-154.908507
Nuclear repulsion energy	81.421325

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'	3729	3729	18.05	120.89	0.25	0.41
2	A'	3052	3052	22.92	60.45	0.74	0.85
3	A'	2977	2977	15.26	159.80	0.00	0.00
4	A'	2902	2902	70.78	150.85	0.07	0.14
5	A'	1473	1473	1.26	3.29	0.60	0.75
6	A'	1448	1448	2.89	13.05	0.75	0.86
7	A'	1400	1400	10.61	3.11	0.52	0.69
8	A'	1350	1350	3.23	0.18	0.56	0.72
9	A'	1233	1233	61.14	2.49	0.74	0.85
10	A'	1073	1073	33.02	5.52	0.54	0.70
11	A'	1007	1007	53.83	4.95	0.12	0.22
12	A'	875	875	14.81	3.80	0.37	0.54
13	A'	405	405	10.73	0.33	0.73	0.84
14	A"	3053	3053	26.84	46.99	0.75	0.86
15	A"	2927	2927	54.16	107.37	0.75	0.86
16	A"	1430	1430	6.33	7.91	0.75	0.86
17	A"	1253	1253	0.15	8.43	0.75	0.86
18	A"	1136	1136	3.02	1.32	0.75	0.86
19	A"	792	792	0.30	0.15	0.75	0.86
20	A"	272	272	65.79	2.11	0.75	0.86
21	A"	232	232	45.98	0.79	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.177	-0.401	0.000
C2	0.000	0.555	0.000
O3	-1.202	-0.224	0.000
H4	-1.956	0.385	0.000
H5	2.124	0.156	0.000
H6	1.151	-1.044	0.890
H7	1.151	-1.044	-0.890
H8	0.043	1.208	0.892
H9	0.043	1.208	-0.892

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5162	2.3855	3.2296	1.0988	1.0984	1.0984	2.1611	2.1611
C2	1.5162		1.4329	1.9631	2.1616	2.1622	2.1622	1.1063	1.1063
O3	2.3855	1.4329		0.9692	3.3481	2.6462	2.6462	2.0972	2.0972
H4	3.2296	1.9631	0.9692		4.0864	3.5338	3.5338	2.3382	2.3382
H5	1.0988	2.1616	3.3481	4.0864		1.7827	1.7827	2.4973	2.4973
H6	1.0984	2.1622	2.6462	3.5338	1.7827		1.7801	2.5100	3.0784
H7	1.0984	2.1622	2.6462	3.5338	1.7827	1.7801		3.0784	2.5100
H8	2.1611	1.1063	2.0972	2.3382	2.4973	2.5100	3.0784		1.7843
H9	2.1611	1.1063	2.0972	2.3382	2.4973	3.0784	2.5100	1.7843

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.937	C1	C2	H8	110.003
C1	C2	H9	110.003	C2	C1	H5	110.485
C2	C1	H6	110.558	C2	C1	H7	110.558
C2	O3	H4	108.058	O3	C2	H8	110.704
O3	C2	H9	110.704	H5	C1	H6	108.454
H5	C1	H7	108.454	H6	C1	H7	108.257
H8	C2	H9	107.500

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBEPBEultrafine/Def2TZVPP

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	-0.226
2	C	-0.019
3	O	-0.317
4	H	0.184
5	H	0.071
6	H	0.086
7	H	0.086
8	H	0.068
9	H	0.068

	x	y	z	Total
	0.025	1.486	0.000	1.486
CHELPG
AIM
ESP

	x	y	z
x	5.411	-0.187	0.000
y	-0.187	4.825	0.000
z	0.000	0.000	4.431

<r²>	54.729
(<r²>)^1/2	7.398

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBEPBEultrafine/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)