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	hartrees
Energy at 0K	-154.980184
Energy at 298.15K	-154.986845
HF Energy	-154.980184
Nuclear repulsion energy	81.463961

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'	3703	3703	3.34	119.86	0.32	0.48
2	A'	3057	3057	44.81	68.57	0.75	0.86
3	A'	2985	2985	24.01	132.74	0.01	0.01
4	A'	2902	2902	96.51	132.78	0.11	0.20
5	A'	1516	1516	1.20	3.08	0.61	0.76
6	A'	1492	1492	3.54	22.26	0.75	0.86
7	A'	1444	1444	10.42	4.42	0.51	0.68
8	A'	1386	1386	3.05	0.61	0.72	0.84
9	A'	1269	1269	80.84	5.07	0.73	0.84
10	A'	1086	1086	15.18	5.55	0.56	0.71
11	A'	1014	1014	70.29	3.55	0.18	0.31
12	A'	885	885	15.35	4.71	0.44	0.61
13	A'	413	413	12.22	0.35	0.69	0.82
14	A"	3060	3060	50.14	55.95	0.75	0.86
15	A"	2924	2924	88.64	117.17	0.75	0.86
16	A"	1472	1472	6.97	11.61	0.75	0.86
17	A"	1284	1284	0.13	11.05	0.75	0.86
18	A"	1163	1163	4.10	2.14	0.75	0.86
19	A"	814	814	0.00	0.11	0.75	0.86
20	A"	303	303	110.45	3.63	0.75	0.86
21	A"	256	256	29.68	0.68	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.175	-0.406	0.000
C2	0.000	0.558	0.000
O3	-1.201	-0.221	0.000
H4	-1.948	0.392	0.000
H5	2.126	0.142	0.000
H6	1.142	-1.048	0.888
H7	1.142	-1.048	-0.888
H8	0.047	1.210	0.891
H9	0.047	1.210	-0.891

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5195	2.3829	3.2234	1.0976	1.0966	1.0966	2.1628	2.1628
C2	1.5195		1.4315	1.9553	2.1663	2.1618	2.1618	1.1057	1.1057
O3	2.3829	1.4315		0.9669	3.3466	2.6388	2.6388	2.0980	2.0980
H4	3.2234	1.9553	0.9669		4.0819	3.5235	3.5235	2.3337	2.3337
H5	1.0976	2.1663	3.3466	4.0819		1.7814	1.7814	2.5014	2.5014
H6	1.0966	2.1618	2.6388	3.5235	1.7814		1.7761	2.5101	3.0769
H7	1.0966	2.1618	2.6388	3.5235	1.7814	1.7761		3.0769	2.5101
H8	2.1628	1.1057	2.0980	2.3337	2.5014	2.5101	3.0769		1.7830
H9	2.1628	1.1057	2.0980	2.3337	2.5014	3.0769	2.5101	1.7830

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.662	C1	C2	H8	109.947
C1	C2	H9	109.947	C2	C1	H5	110.701
C2	C1	H6	110.407	C2	C1	H7	110.407
C2	O3	H4	107.648	O3	C2	H8	110.911
O3	C2	H9	110.911	H5	C1	H6	108.552
H5	C1	H7	108.552	H6	C1	H7	108.148
H8	C2	H9	107.473

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B97D3/6-311G*

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	-0.608
2	C	-0.170
3	O	-0.550
4	H	0.375
5	H	0.194
6	H	0.209
7	H	0.209
8	H	0.171
9	H	0.171

	x	y	z	Total
	-0.080	1.651	0.000	1.653
CHELPG
AIM
ESP

	x	y	z
x	4.767	-0.193	0.000
y	-0.193	4.259	0.000
z	0.000	0.000	3.844

<r²>	54.501
(<r²>)^1/2	7.383

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B97D3/6-311G*

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)