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	hartrees
Energy at 0K	-154.905942
Energy at 298.15K	-154.912480
HF Energy	-154.905942
Nuclear repulsion energy	81.356843

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'	3715	3715	20.39	124.68	0.21	0.34
2	A'	3046	3046	22.06	59.44	0.74	0.85
3	A'	2973	2973	15.02	188.40	0.00	0.00
4	A'	2904	2904	69.51	164.51	0.06	0.11
5	A'	1468	1468	1.42	2.43	0.65	0.79
6	A'	1446	1446	3.11	7.69	0.74	0.85
7	A'	1393	1393	11.57	0.96	0.70	0.82
8	A'	1346	1346	2.60	0.15	0.41	0.58
9	A'	1229	1229	55.96	1.17	0.52	0.68
10	A'	1067	1067	34.49	5.96	0.43	0.60
11	A'	1005	1005	54.93	5.67	0.12	0.21
12	A'	872	872	15.95	4.05	0.21	0.35
13	A'	404	404	10.63	0.34	0.64	0.78
14	A"	3047	3047	25.82	44.78	0.75	0.86
15	A"	2929	2929	46.00	110.64	0.75	0.86
16	A"	1428	1428	6.62	4.62	0.75	0.86
17	A"	1251	1251	0.08	3.67	0.75	0.86
18	A"	1133	1133	2.46	0.64	0.75	0.86
19	A"	790	790	0.44	0.26	0.75	0.86
20	A"	273	273	71.90	1.40	0.75	0.86
21	A"	225	225	35.73	0.36	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.179	-0.398	0.000
C2	0.000	0.555	0.000
O3	-1.204	-0.228	0.000
H4	-1.960	0.380	0.000
H5	2.124	0.163	0.000
H6	1.156	-1.041	0.890
H7	1.156	-1.041	-0.890
H8	0.038	1.207	0.893
H9	0.038	1.207	-0.893

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5164	2.3890	3.2342	1.0988	1.0984	1.0984	2.1622	2.1622
C2	1.5164		1.4358	1.9679	2.1604	2.1626	2.1626	1.1057	1.1057
O3	2.3890	1.4358		0.9700	3.3507	2.6499	2.6499	2.0965	2.0965
H4	3.2342	1.9679	0.9700		4.0901	3.5384	3.5384	2.3392	2.3392
H5	1.0988	2.1604	3.3507	4.0901		1.7829	1.7829	2.4982	2.4982
H6	1.0984	2.1626	2.6499	3.5384	1.7829		1.7804	2.5106	3.0792
H7	1.0984	2.1626	2.6499	3.5384	1.7829	1.7804		3.0792	2.5106
H8	2.1622	1.1057	2.0965	2.3392	2.4982	2.5106	3.0792		1.7851
H9	2.1622	1.1057	2.0965	2.3392	2.4982	3.0792	2.5106	1.7851

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.010	C1	C2	H8	110.112
C1	C2	H9	110.112	C2	C1	H5	110.380
C2	C1	H6	110.579	C2	C1	H7	110.579
C2	O3	H4	108.200	O3	C2	H8	110.484
O3	C2	H9	110.484	H5	C1	H6	108.474
H5	C1	H7	108.474	H6	C1	H7	108.282
H8	C2	H9	107.648

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: PBEPBE/daug-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	-0.736
2	C	0.253
3	O	-0.766
4	H	0.183
5	H	0.176
6	H	0.182
7	H	0.182
8	H	0.264
9	H	0.264

	x	y	z	Total
	0.127	1.508	0.000	1.513
CHELPG
AIM
ESP

	x	y	z
x	5.862	-0.142	0.000
y	-0.142	5.247	0.000
z	0.000	0.000	4.846

<r²>	54.929
(<r²>)^1/2	7.411

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: PBEPBE/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)