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	hartrees
Energy at 0K	-155.068182
Energy at 298.15K	-155.074828
HF Energy	-155.068182
Nuclear repulsion energy	82.122197

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'	3905	3905	30.40	102.19	0.25	0.40
2	A'	3139	3139	24.12	56.44	0.74	0.85
3	A'	3061	3061	14.64	155.00	0.00	0.01
4	A'	3002	3002	66.47	136.11	0.08	0.15
5	A'	1529	1529	1.72	3.43	0.66	0.80
6	A'	1501	1501	2.68	10.66	0.75	0.86
7	A'	1459	1459	11.34	2.84	0.42	0.60
8	A'	1402	1402	2.84	0.09	0.70	0.82
9	A'	1276	1276	72.73	1.86	0.74	0.85
10	A'	1127	1127	41.29	5.34	0.59	0.74
11	A'	1049	1049	48.53	4.64	0.13	0.23
12	A'	913	913	10.53	4.72	0.30	0.46
13	A'	419	419	11.11	0.31	0.69	0.82
14	A"	3141	3141	27.74	42.28	0.75	0.86
15	A"	3032	3032	50.08	96.74	0.75	0.86
16	A"	1482	1482	6.24	7.33	0.75	0.86
17	A"	1305	1305	0.01	7.30	0.75	0.86
18	A"	1183	1183	3.88	0.82	0.75	0.86
19	A"	819	819	0.23	0.09	0.75	0.86
20	A"	279	279	70.33	1.72	0.75	0.86
21	A"	241	241	49.12	0.61	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	1.168	-0.403	0.000
C2	0.000	0.550	0.000
O3	-1.193	-0.215	0.000
H4	-1.941	0.381	0.000
H5	2.110	0.146	0.000
H6	1.139	-1.041	0.883
H7	1.139	-1.041	-0.883
H8	0.044	1.197	0.884
H9	0.044	1.197	-0.884

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5078	2.3683	3.2063	1.0901	1.0897	1.0897	2.1463	2.1463
C2	1.5078		1.4169	1.9482	2.1479	2.1473	2.1473	1.0964	1.0964
O3	2.3683	1.4169		0.9564	3.3219	2.6273	2.6273	2.0741	2.0741
H4	3.2063	1.9482	0.9564		4.0572	3.5060	3.5060	2.3205	2.3205
H5	1.0901	2.1479	3.3219	4.0572		1.7692	1.7692	2.4808	2.4808
H6	1.0897	2.1473	2.6273	3.5060	1.7692		1.7660	2.4918	3.0550
H7	1.0897	2.1473	2.6273	3.5060	1.7692	1.7660		3.0550	2.4918
H8	2.1463	1.0964	2.0741	2.3205	2.4808	2.4918	3.0550		1.7689
H9	2.1463	1.0964	2.0741	2.3205	2.4808	3.0550	2.4918	1.7689

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	108.105	C1	C2	H8	110.008
C1	C2	H9	110.008	C2	C1	H5	110.510
C2	C1	H6	110.487	C2	C1	H7	110.487
C2	O3	H4	108.797	O3	C2	H8	110.589
O3	C2	H9	110.589	H5	C1	H6	108.513
H5	C1	H7	108.513	H6	C1	H7	108.259
H8	C2	H9	107.550

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: mPW1PW91/Def2TZVPP

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	-0.217
2	C	0.016
3	O	-0.337
4	H	0.180
5	H	0.067
6	H	0.082
7	H	0.082
8	H	0.064
9	H	0.064

	x	y	z	Total
	0.042	1.539	0.000	1.539
CHELPG
AIM
ESP

	x	y	z
x	5.076	-0.166	0.000
y	-0.166	4.559	0.000
z	0.000	0.000	4.205

<r²>	53.875
(<r²>)^1/2	7.340

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: mPW1PW91/Def2TZVPP

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)