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	hartrees
Energy at 0K	-189.990872
Energy at 298.15K	-189.983119
Nuclear repulsion energy

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3474	4.09
2	A'	3729	3377	485.05
3	A'	3265	2957	66.55
4	A'	3157	2859	57.36
5	A'	1791	1622	88.14
6	A'	1704	1543	1.45
7	A'	1645	1489	4.40
8	A'	1579	1430	78.31
9	A'	1211	1096	32.59
10	A'	1117	1011	68.94
11	A'	312	283	336.28
12	A'	230	208	24.90
13	A'	90	81	70.73
14	A"	3965	3591	48.50
15	A"	3184	2884	111.15
16	A"	1689	1529	0.89
17	A"	1259	1140	1.66
18	A"	903	818	228.73
19	A"	248	225	0.23
20	A"	118	107	0.17
21	A"	78	71	84.02

Atom	x (Å)	y (Å)	z (Å)
H1	0.000	0.415	0.000
O2	-0.944	0.177	0.000
O3	1.719	0.948	0.000
C4	-1.098	-1.246	0.000
H5	1.933	1.467	0.786
H6	1.933	1.467	-0.786
H7	-2.158	-1.453	0.000
H8	-0.662	-1.713	-0.879
H9	-0.662	-1.713	0.879

	H1	O2	O3	C4	H5	H6	H7	H8	H9
H1		0.9733	1.7999	1.9908	2.3372	2.3372	2.8545	2.3961	2.3961
O2	0.9733		2.7722	1.4315	3.2494	3.2494	2.0332	2.1044	2.1044
O3	1.7999	2.7722		3.5705	0.9663	0.9663	4.5608	3.6776	3.6776
C4	1.9908	1.4315	3.5705		4.1431	4.1431	1.0806	1.0873	1.0873
H5	2.3372	3.2494	0.9663	4.1431		1.5729	5.0879	4.4298	4.1058
H6	2.3372	3.2494	0.9663	4.1431	1.5729		5.0879	4.1058	4.4298
H7	2.8545	2.0332	4.5608	1.0806	5.0879	5.0879		1.7554	1.7554
H8	2.3961	2.1044	3.6776	1.0873	4.4298	4.1058	1.7554		1.7585
H9	2.3961	2.1044	3.6776	1.0873	4.1058	4.4298	1.7554	1.7585

Number	Element	Mulliken
1	H	0.405
2	O	-0.740
3	O	-0.723
4	C	-0.249
5	H	0.395
6	H	0.395
7	H	0.197
8	H	0.160
9	H	0.160

All results from a given calculation for CH₃OHH₂O (methanol water dimer)

using model chemistry: HF_cp/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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You are here: Calculated > Energy > Optimized > Energy

	x	y	z	Total
	3.323	1.322	0.000	3.577
CHELPG
AIM
ESP

<r²>	92.998
(<r²>)^1/2	9.644

All results from a given calculation for CH3OHH2O (methanol water dimer)

using model chemistry: HF_cp/3-21G

States and conformations

All results from a given calculation for CH₃OHH₂O (methanol water dimer)