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	hartrees
Energy at 0K	-154.900988
Energy at 298.15K	-154.907558
HF Energy	-154.900988
Nuclear repulsion energy	81.434766

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'	3719	3694	16.26	118.66	0.27	0.42
2	A'	3049	3028	24.57	62.60	0.74	0.85
3	A'	2975	2954	15.70	154.25	0.00	0.01
4	A'	2897	2877	72.83	148.08	0.08	0.14
5	A'	1475	1465	1.08	3.42	0.60	0.75
6	A'	1449	1439	2.85	14.24	0.75	0.85
7	A'	1403	1394	10.27	2.95	0.52	0.69
8	A'	1349	1340	3.62	0.30	0.65	0.79
9	A'	1236	1227	63.04	2.77	0.72	0.83
10	A'	1075	1068	31.65	5.22	0.57	0.73
11	A'	1006	999	53.44	4.80	0.12	0.21
12	A'	876	870	13.93	3.69	0.38	0.55
13	A'	404	401	10.35	0.30	0.73	0.85
14	A"	3049	3028	28.42	49.89	0.75	0.86
15	A"	2920	2900	57.38	108.63	0.75	0.86
16	A"	1430	1420	6.32	7.97	0.75	0.86
17	A"	1253	1244	0.12	7.08	0.75	0.86
18	A"	1137	1129	3.17	1.56	0.75	0.86
19	A"	793	788	0.31	0.11	0.75	0.86
20	A"	273	271	70.64	2.42	0.75	0.86
21	A"	233	231	38.41	0.95	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.176	-0.403	0.000
C2	0.000	0.556	0.000
O3	-1.202	-0.223	0.000
H4	-1.952	0.391	0.000
H5	2.125	0.151	0.000
H6	1.147	-1.046	0.890
H7	1.147	-1.046	-0.890
H8	0.047	1.209	0.892
H9	0.047	1.209	-0.892

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5168	2.3840	3.2271	1.0988	1.0984	1.0984	2.1605	2.1605
C2	1.5168		1.4321	1.9594	2.1631	2.1618	2.1618	1.1066	1.1066
O3	2.3840	1.4321		0.9698	3.3475	2.6432	2.6432	2.0991	2.0991
H4	3.2271	1.9594	0.9698		4.0844	3.5304	3.5304	2.3372	2.3372
H5	1.0988	2.1631	3.3475	4.0844		1.7831	1.7831	2.4968	2.4968
H6	1.0984	2.1618	2.6432	3.5304	1.7831		1.7799	2.5092	3.0775
H7	1.0984	2.1618	2.6432	3.5304	1.7831	1.7799		3.0775	2.5092
H8	2.1605	1.1066	2.0991	2.3372	2.4968	2.5092	3.0775		1.7837
H9	2.1605	1.1066	2.0991	2.3372	2.4968	3.0775	2.5092	1.7837

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.856	C1	C2	H8	109.896
C1	C2	H9	109.896	C2	C1	H5	110.570
C2	C1	H6	110.489	C2	C1	H7	110.489
C2	O3	H4	107.774	O3	C2	H8	110.899
O3	C2	H9	110.899	H5	C1	H6	108.490
H5	C1	H7	108.490	H6	C1	H7	108.239
H8	C2	H9	107.403

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBEPBE/cc-pVTZ

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	-0.279
2	C	0.023
3	O	-0.313
4	H	0.190
5	H	0.086
6	H	0.099
7	H	0.099
8	H	0.048
9	H	0.048

	x	y	z	Total
	-0.018	1.456	0.000	1.457
CHELPG
AIM
ESP

	x	y	z
x	5.308	-0.217	0.000
y	-0.217	4.731	0.000
z	0.000	0.000	4.293

<r²>	54.643
(<r²>)^1/2	7.392

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)