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	hartrees
Energy at 0K	-154.135572
Energy at 298.15K	-154.142285
HF Energy	-154.135572
Nuclear repulsion energy	81.112959

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'	3611	3611	0.80	132.38	0.31	0.48
2	A'	3172	3172	20.31	54.87	0.75	0.86
3	A'	3093	3093	10.24	98.41	0.02	0.03
4	A'	3021	3021	54.98	98.80	0.15	0.25
5	A'	1602	1602	2.18	8.55	0.70	0.83
6	A'	1576	1576	6.93	29.96	0.75	0.86
7	A'	1488	1488	6.45	3.74	0.60	0.75
8	A'	1468	1468	13.56	2.16	0.71	0.83
9	A'	1308	1308	75.52	10.03	0.74	0.85
10	A'	1137	1137	5.72	5.97	0.45	0.62
11	A'	1028	1028	61.27	2.19	0.25	0.41
12	A'	914	914	7.56	7.76	0.34	0.51
13	A'	407	407	15.97	0.32	0.72	0.84
14	A"	3178	3178	22.55	43.60	0.75	0.86
15	A"	3051	3051	69.40	87.17	0.75	0.86
16	A"	1555	1555	7.29	21.66	0.75	0.86
17	A"	1340	1340	1.78	16.37	0.75	0.86
18	A"	1198	1198	4.63	6.56	0.75	0.86
19	A"	874	874	0.54	0.03	0.75	0.86
20	A"	316	316	142.84	7.86	0.75	0.86
21	A"	244	244	16.49	0.47	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.178	-0.393	0.000
C2	0.000	0.576	0.000
O3	-1.197	-0.248	0.000
H4	-1.981	0.349	0.000
H5	2.127	0.151	0.000
H6	1.125	-1.029	0.887
H7	1.125	-1.029	-0.887
H8	0.053	1.222	0.889
H9	0.053	1.222	-0.889

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5255	2.3796	3.2449	1.0937	1.0928	1.0928	2.1591	2.1591
C2	1.5255		1.4530	1.9936	2.1691	2.1515	2.1515	1.0999	1.0999
O3	2.3796	1.4530		0.9852	3.3478	2.6056	2.6056	2.1243	2.1243
H4	3.2449	1.9936	0.9852		4.1125	3.5118	3.5118	2.3851	2.3851
H5	1.0937	2.1691	3.3478	4.1125		1.7843	1.7843	2.4971	2.4971
H6	1.0928	2.1515	2.6056	3.5118	1.7843		1.7734	2.4930	3.0607
H7	1.0928	2.1515	2.6056	3.5118	1.7843	1.7734		3.0607	2.4930
H8	2.1591	1.0999	2.1243	2.3851	2.4971	2.4930	3.0607		1.7778
H9	2.1591	1.0999	2.1243	2.3851	2.4971	3.0607	2.4930	1.7778

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	106.035	C1	C2	H8	109.586
C1	C2	H9	109.586	C2	C1	H5	110.738
C2	C1	H6	109.410	C2	C1	H7	109.410
C2	O3	H4	108.168	O3	C2	H8	111.890
O3	C2	H9	111.890	H5	C1	H6	109.386
H5	C1	H7	109.386	H6	C1	H7	108.473
H8	C2	H9	107.832

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: wB97X-D/3-21G

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	-0.620
2	C	-0.177
3	O	-0.579
4	H	0.351
5	H	0.199
6	H	0.226
7	H	0.226
8	H	0.187
9	H	0.187

	x	y	z	Total
	-0.065	1.770	0.000	1.771
CHELPG
AIM
ESP

	x	y	z
x	4.118	-0.105	0.000
y	-0.105	3.519	0.000
z	0.000	0.000	3.187

<r²>	54.304
(<r²>)^1/2	7.369

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: wB97X-D/3-21G

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)