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	hartrees
Energy at 0K	-155.015225
Energy at 298.15K	-155.021786
HF Energy	-155.015225
Nuclear repulsion energy	81.408630

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'	3750	3750	18.73	121.73	0.21	0.35
2	A'	3057	3057	30.66	59.71	0.75	0.85
3	A'	2987	2987	19.10	187.11	0.00	0.00
4	A'	2920	2920	76.84	159.74	0.06	0.12
5	A'	1493	1493	1.20	2.29	0.67	0.80
6	A'	1471	1471	2.84	7.69	0.75	0.85
7	A'	1414	1414	12.22	0.92	0.64	0.78
8	A'	1373	1373	1.12	0.11	0.37	0.54
9	A'	1246	1246	56.47	1.12	0.54	0.71
10	A'	1070	1070	20.29	6.36	0.36	0.53
11	A'	1002	1002	70.89	5.01	0.17	0.29
12	A'	871	871	18.62	5.31	0.19	0.32
13	A'	410	410	10.58	0.38	0.62	0.76
14	A"	3060	3060	35.13	44.57	0.75	0.86
15	A"	2944	2944	53.69	110.41	0.75	0.86
16	A"	1455	1455	5.56	4.58	0.75	0.86
17	A"	1271	1271	0.04	3.69	0.75	0.86
18	A"	1151	1151	2.42	0.59	0.75	0.86
19	A"	805	805	0.22	0.22	0.75	0.86
20	A"	271	271	62.34	1.16	0.75	0.86
21	A"	229	229	45.59	0.45	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.182	-0.398	0.000
C2	0.000	0.555	0.000
O3	-1.206	-0.227	0.000
H4	-1.958	0.377	0.000
H5	2.121	0.165	0.000
H6	1.160	-1.038	0.887
H7	1.160	-1.038	-0.887
H8	0.036	1.203	0.889
H9	0.036	1.203	-0.889

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5180	2.3937	3.2337	1.0950	1.0943	1.0943	2.1606	2.1606
C2	1.5180		1.4369	1.9656	2.1566	2.1610	2.1610	1.1013	1.1013
O3	2.3937	1.4369		0.9645	3.3498	2.6537	2.6537	2.0923	2.0923
H4	3.2337	1.9656	0.9645		4.0842	3.5369	3.5369	2.3340	2.3340
H5	1.0950	2.1566	3.3498	4.0842		1.7771	1.7771	2.4934	2.4934
H6	1.0943	2.1610	2.6537	3.5369	1.7771		1.7747	2.5074	3.0731
H7	1.0943	2.1610	2.6537	3.5369	1.7771	1.7747		3.0731	2.5074
H8	2.1606	1.1013	2.0923	2.3340	2.4934	2.5074	3.0731		1.7789
H9	2.1606	1.1013	2.0923	2.3340	2.4934	3.0731	2.5074	1.7789

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.175	C1	C2	H8	110.130
C1	C2	H9	110.130	C2	C1	H5	110.193
C2	C1	H6	110.585	C2	C1	H7	110.585
C2	O3	H4	108.268	O3	C2	H8	110.342
O3	C2	H9	110.342	H5	C1	H6	108.526
H5	C1	H7	108.526	H6	C1	H7	108.361
H8	C2	H9	107.728

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B97D3/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	-0.606
2	C	0.360
3	O	-0.851
4	H	0.164
5	H	0.096
6	H	0.168
7	H	0.168
8	H	0.250
9	H	0.250

	x	y	z	Total
	0.145	1.517	0.000	1.524
CHELPG
AIM
ESP

	x	y	z
x	5.775	-0.136	0.000
y	-0.136	5.167	0.000
z	0.000	0.000	4.778

<r²>	54.858
(<r²>)^1/2	7.407

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B97D3/daug-cc-pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)