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	hartrees
Energy at 0K	-154.155574
Energy at 298.15K	-154.162388
HF Energy	-154.155574
Nuclear repulsion energy	82.554775

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'	4178	3795	56.63	83.08	0.24	0.39
2	A'	3224	2929	49.16	55.23	0.75	0.86
3	A'	3164	2874	20.76	190.34	0.01	0.02
4	A'	3131	2844	75.68	104.98	0.12	0.21
5	A'	1654	1502	1.88	3.15	0.74	0.85
6	A'	1617	1469	2.81	6.60	0.73	0.84
7	A'	1587	1441	13.79	3.22	0.30	0.46
8	A'	1525	1385	0.44	0.03	0.69	0.82
9	A'	1373	1247	102.47	1.08	0.54	0.70
10	A'	1202	1092	33.79	5.98	0.64	0.78
11	A'	1120	1018	61.42	4.26	0.19	0.32
12	A'	965	877	6.79	8.71	0.21	0.34
13	A'	448	407	11.22	0.31	0.54	0.70
14	A"	3234	2938	55.63	36.96	0.75	0.86
15	A"	3152	2863	57.79	96.87	0.75	0.86
16	A"	1599	1452	4.60	5.54	0.75	0.86
17	A"	1413	1283	0.22	4.68	0.75	0.86
18	A"	1286	1168	5.22	0.33	0.75	0.86
19	A"	878	797	0.01	0.04	0.75	0.86
20	A"	299	272	83.77	1.24	0.75	0.86
21	A"	262	238	48.50	0.35	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.165	-0.417	0.000
C2	0.000	0.547	0.000
O3	-1.190	-0.195	0.000
H4	-1.933	0.379	0.000
H5	2.103	0.126	0.000
H6	1.133	-1.050	0.877
H7	1.133	-1.050	-0.877
H8	0.047	1.187	0.877
H9	0.047	1.187	-0.877

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5122	2.3661	3.1984	1.0836	1.0824	1.0824	2.1427	2.1427
C2	1.5122		1.4027	1.9398	2.1452	2.1458	2.1458	1.0866	1.0866
O3	2.3661	1.4027		0.9381	3.3093	2.6268	2.6268	2.0517	2.0517
H4	3.1984	1.9398	0.9381		4.0439	3.4944	3.4944	2.3110	2.3110
H5	1.0836	2.1452	3.3093	4.0439		1.7586	1.7586	2.4747	2.4747
H6	1.0824	2.1458	2.6268	3.4944	1.7586		1.7546	2.4867	3.0431
H7	1.0824	2.1458	2.6268	3.4944	1.7586	1.7546		3.0431	2.4867
H8	2.1427	1.0866	2.0517	2.3110	2.4747	2.4867	3.0431		1.7537
H9	2.1427	1.0866	2.0517	2.3110	2.4747	3.0431	2.4867	1.7537

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.472	C1	C2	H8	109.998
C1	C2	H9	109.998	C2	C1	H5	110.372
C2	C1	H6	110.490	C2	C1	H7	110.490
C2	O3	H4	110.356	O3	C2	H8	110.381
O3	C2	H9	110.381	H5	C1	H6	108.564
H5	C1	H7	108.564	H6	C1	H7	108.295
H8	C2	H9	107.611

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HF/cc-pVQZ

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	-0.214
2	C	0.199
3	O	-0.459
4	H	0.224
5	H	0.060
6	H	0.083
7	H	0.083
8	H	0.012
9	H	0.012

	x	y	z	Total
	0.093	1.633	0.000	1.635
CHELPG
AIM
ESP

	x	y	z
x	4.789	-0.146	0.000
y	-0.146	4.349	0.000
z	0.000	0.000	4.026

<r²>	53.652
(<r²>)^1/2	7.325

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HF/cc-pVQZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)