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	hartrees
Energy at 0K	-155.022728
Energy at 298.15K	-155.029441
HF Energy	-155.022728
Nuclear repulsion energy	82.078744

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'	3920	3920	41.91	99.10	0.23	0.38
2	A'	3141	3141	19.95	50.19	0.74	0.85
3	A'	3064	3064	12.21	148.56	0.00	0.01
4	A'	3018	3018	54.96	121.65	0.07	0.14
5	A'	1537	1537	2.23	2.53	0.75	0.86
6	A'	1506	1506	2.90	6.41	0.75	0.85
7	A'	1459	1459	11.58	1.64	0.26	0.42
8	A'	1401	1401	2.29	0.01	0.30	0.46
9	A'	1272	1272	79.17	1.09	0.72	0.84
10	A'	1137	1137	42.76	5.54	0.52	0.69
11	A'	1051	1051	43.35	5.19	0.13	0.22
12	A'	918	918	7.34	5.91	0.18	0.31
13	A'	422	422	11.13	0.29	0.60	0.75
14	A"	3142	3142	22.43	34.94	0.75	0.86
15	A"	3049	3049	37.46	82.48	0.75	0.86
16	A"	1488	1488	6.49	4.46	0.75	0.86
17	A"	1307	1307	0.02	3.93	0.75	0.86
18	A"	1186	1186	3.97	0.40	0.75	0.86
19	A"	816	816	0.18	0.10	0.75	0.86
20	A"	313	313	106.98	1.53	0.75	0.86
21	A"	251	251	13.96	0.08	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.404	0.000
C2	0.000	0.555	0.000
O3	-1.190	-0.216	0.000
H4	-1.948	0.370	0.000
H5	2.112	0.141	0.000
H6	1.132	-1.041	0.883
H7	1.132	-1.041	-0.883
H8	0.040	1.198	0.885
H9	0.040	1.198	-0.885

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5122	2.3663	3.2117	1.0896	1.0893	1.0893	2.1510	2.1510
C2	1.5122		1.4179	1.9570	2.1523	2.1467	2.1467	1.0949	1.0949
O3	2.3663	1.4179		0.9581	3.3213	2.6176	2.6176	2.0724	2.0724
H4	3.2117	1.9570	0.9581		4.0667	3.5010	3.5010	2.3282	2.3282
H5	1.0896	2.1523	3.3213	4.0667		1.7713	1.7713	2.4893	2.4893
H6	1.0893	2.1467	2.6176	3.5010	1.7713		1.7666	2.4910	3.0551
H7	1.0893	2.1467	2.6176	3.5010	1.7713	1.7666		3.0551	2.4910
H8	2.1510	1.0949	2.0724	2.3282	2.4893	2.4910	3.0551		1.7708
H9	2.1510	1.0949	2.0724	2.3282	2.4893	3.0551	2.4910	1.7708

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.675	C1	C2	H8	110.162
C1	C2	H9	110.162	C2	C1	H5	110.582
C2	C1	H6	110.155	C2	C1	H7	110.155
C2	O3	H4	109.370	O3	C2	H8	110.461
O3	C2	H9	110.461	H5	C1	H6	108.763
H5	C1	H7	108.763	H6	C1	H7	108.370
H8	C2	H9	107.932

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: M06-2X/6-311+G(3df,2p)

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	-0.513
2	C	-0.059
3	O	-0.607
4	H	0.230
5	H	0.187
6	H	0.196
7	H	0.196
8	H	0.185
9	H	0.185

	x	y	z	Total
	0.114	1.600	0.000	1.604
CHELPG
AIM
ESP

	x	y	z
x	5.226	-0.148	0.000
y	-0.148	4.642	0.000
z	0.000	0.000	4.305

<r²>	54.017
(<r²>)^1/2	7.350

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: M06-2X/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)