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	hartrees
Energy at 0K	-155.082670
Energy at 298.15K	-155.089319
HF Energy	-155.082670
Nuclear repulsion energy	81.506670

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3833	3724	28.78
2	A'	3107	3019	25.61
3	A'	3026	2940	15.06
4	A'	2969	2885	67.62
5	A'	1496	1454	1.54
6	A'	1469	1427	2.50
7	A'	1440	1400	12.15
8	A'	1387	1348	1.36
9	A'	1261	1226	70.09
10	A'	1100	1069	45.16
11	A'	1037	1008	43.26
12	A'	900	875	14.03
13	A'	419	407	10.36
14	A"	3108	3020	30.00
15	A"	3002	2917	45.96
16	A"	1454	1413	5.24
17	A"	1284	1248	0.00
18	A"	1156	1124	3.39
19	A"	801	778	0.11
20	A"	299	290	93.88
21	A"	229	223	21.14

Atom	x (Å)	y (Å)	z (Å)
C1	1.175	-0.403	0.000
C2	0.000	0.555	0.000
O3	-1.199	-0.220	0.000
H4	-1.958	0.378	0.000
H5	2.127	0.149	0.000
H6	1.145	-1.049	0.891
H7	1.145	-1.049	-0.891
H8	0.042	1.208	0.893
H9	0.042	1.208	-0.893

	C1	C2	O3	H4	H5	H6	H7	H8	H9
C1		1.5162	2.3814	3.2292	1.1003	1.1007	1.1007	2.1624	2.1624
C2	1.5162		1.4276	1.9660	2.1652	2.1628	2.1628	1.1068	1.1068
O3	2.3814	1.4276		0.9662	3.3465	2.6415	2.6415	2.0916	2.0916
H4	3.2292	1.9660	0.9662		4.0914	3.5301	3.5301	2.3420	2.3420
H5	1.1003	2.1652	3.3465	4.0914		1.7868	1.7868	2.5029	2.5029
H6	1.1007	2.1628	2.6415	3.5301	1.7868		1.7812	2.5120	3.0808
H7	1.1007	2.1628	2.6415	3.5301	1.7868	1.7812		3.0808	2.5120
H8	2.1624	1.1068	2.0916	2.3420	2.5029	2.5120	3.0808		1.7859
H9	2.1624	1.1068	2.0916	2.3420	2.5029	3.0808	2.5120	1.7859

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	107.953	C1	C2	H8	110.073
C1	C2	H9	110.073	C2	C1	H5	110.690
C2	C1	H6	110.474	C2	C1	H7	110.474
C2	O3	H4	108.901	O3	C2	H8	110.595
O3	C2	H9	110.595	H5	C1	H6	108.549
H5	C1	H7	108.549	H6	C1	H7	108.026
H8	C2	H9	107.561

All results from a given calculation for CH₃CH₂OH (Ethanol)

using model chemistry: B3LYP/Sadlej_pVTZ

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	2.832
2	C	1.552
3	O	-0.277
4	H	-0.329
5	H	-0.728
6	H	-0.772
7	H	-0.772
8	H	-0.753
9	H	-0.753

	x	y	z	Total
	0.127	1.564	0.000	1.569
CHELPG
AIM
ESP

	x	y	z
x	5.613	-0.144	0.000
y	-0.144	5.062	0.000
z	0.000	0.000	4.689

<r²>	54.789
(<r²>)^1/2	7.402

All results from a given calculation for CH3CH2OH (Ethanol)

using model chemistry: B3LYP/Sadlej_pVTZ

States and conformations

All results from a given calculation for CH₃CH₂OH (Ethanol)