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	hartrees
Energy at 0K	-154.106549
Energy at 298.15K	-154.113383
HF Energy	-154.106549
Nuclear repulsion energy	82.203400

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'	4182	3808	55.10	84.74	0.22	0.36
2	A'	3243	2953	48.71	53.64	0.75	0.86
3	A'	3174	2890	21.05	218.84	0.01	0.01
4	A'	3149	2867	76.31	85.25	0.13	0.23
5	A'	1630	1485	1.43	2.80	0.75	0.86
6	A'	1597	1454	3.73	4.15	0.70	0.82
7	A'	1571	1430	12.84	3.82	0.44	0.61
8	A'	1502	1368	0.58	0.01	0.67	0.80
9	A'	1374	1251	101.18	0.71	0.55	0.71
10	A'	1194	1087	41.48	6.36	0.61	0.76
11	A'	1123	1023	49.46	5.04	0.17	0.29
12	A'	965	879	9.68	9.02	0.17	0.30
13	A'	445	405	11.39	0.34	0.49	0.66
14	A"	3253	2963	56.44	34.66	0.75	0.86
15	A"	3179	2895	54.17	94.26	0.75	0.86
16	A"	1576	1436	4.79	4.57	0.75	0.86
17	A"	1400	1275	0.13	3.74	0.75	0.86
18	A"	1272	1158	4.48	0.24	0.75	0.86
19	A"	871	794	0.00	0.06	0.75	0.86
20	A"	314	286	98.47	1.06	0.75	0.86
21	A"	265	241	33.32	0.16	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.169	-0.413	0.000
C2	0.000	0.549	0.000
O3	-1.194	-0.201	0.000
H4	-1.939	0.375	0.000
H5	2.111	0.138	0.000
H6	1.139	-1.050	0.884
H7	1.139	-1.050	-0.884
H8	0.043	1.192	0.884
H9	0.043	1.192	-0.884

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5146	2.3727	3.2069	1.0912	1.0900	1.0900	2.1512	2.1512
C2	1.5146		1.4103	1.9470	2.1507	2.1534	2.1534	1.0936	1.0936
O3	2.3727	1.4103		0.9419	3.3223	2.6351	2.6351	2.0618	2.0618
H4	3.2069	1.9470	0.9419		4.0571	3.5051	3.5051	2.3187	2.3187
H5	1.0912	2.1507	3.3223	4.0571		1.7717	1.7717	2.4840	2.4840
H6	1.0900	2.1534	2.6351	3.5051	1.7717		1.7680	2.4958	3.0585
H7	1.0900	2.1534	2.6351	3.5051	1.7717	1.7680		3.0585	2.4958
H8	2.1512	1.0936	2.0618	2.3187	2.4840	2.4958	3.0585		1.7678
H9	2.1512	1.0936	2.0618	2.3187	2.4840	3.0585	2.4958	1.7678

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.378	C1	C2	H8	110.084
C1	C2	H9	110.084	C2	C1	H5	110.183
C2	C1	H6	110.472	C2	C1	H7	110.472
C2	O3	H4	110.142	O3	C2	H8	110.224
O3	C2	H9	110.224	H5	C1	H6	108.631
H5	C1	H7	108.631	H6	C1	H7	108.395
H8	C2	H9	107.849

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: HF/aug-cc-pVDZ

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	0.195
2	C	0.772
3	O	-0.626
4	H	0.086
5	H	-0.034
6	H	-0.044
7	H	-0.044
8	H	-0.153
9	H	-0.153

	x	y	z	Total
	0.132	1.656	0.000	1.661
CHELPG
AIM
ESP

	x	y	z
x	4.989	-0.122	0.000
y	-0.122	4.516	0.000
z	0.000	0.000	4.203

<r²>	54.050
(<r²>)^1/2	7.352

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: HF/aug-cc-pVDZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)