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	hartrees
Energy at 0K	-189.994056
Energy at 298.15K	-189.999682
Nuclear repulsion energy	39.980796

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3905	3536	54.11
2	A	3884	3518	19.81
3	A	3730	3378	252.01
4	A	3302	2990	27.45
5	A	3243	2937	66.32
6	A	3195	2893	35.82
7	A	1841	1667	101.44
8	A	1695	1535	3.12
9	A	1683	1524	3.93
10	A	1637	1482	5.21
11	A	1485	1345	39.74
12	A	1256	1138	1.19
13	A	1162	1052	38.44
14	A	1094	991	114.07
15	A	707	640	214.15
16	A	420	380	188.40
17	A	346	313	125.52
18	A	191	173	4.79
19	A	111	100	135.00
20	A	71	65	22.49
21	A	48	44	16.05

Atom	x (Å)	y (Å)	z (Å)
H1	1.226	0.067	0.050
O2	2.162	-0.198	0.103
O3	-0.594	0.583	-0.053
H4	2.585	0.052	-0.728
H5	-0.913	1.421	0.306
C6	-1.632	-0.422	-0.004
H7	-2.496	-0.135	-0.592
H8	-1.206	-1.319	-0.424
H9	-1.945	-0.627	1.013

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9739	1.8953	1.5657	2.5442	2.9009	3.7825	2.8393	3.3863
O2	0.9739		2.8692	0.9660	3.4806	3.8025	4.7097	3.5883	4.2283
O3	1.8953	2.8692		3.2931	0.9654	1.4458	2.1025	2.0321	2.1037
H4	1.5657	0.9660	3.2931		3.8953	4.3053	5.0858	4.0426	4.9004
H5	2.5442	3.4806	0.9654	3.8953		2.0025	2.3941	2.8505	2.3997
C6	2.9009	3.8025	1.4458	4.3053	2.0025		1.0836	1.0785	1.0835
H7	3.7825	4.7097	2.1025	5.0858	2.3941	1.0836		1.7594	1.7672
H8	2.8393	3.5883	2.0321	4.0426	2.8505	1.0785	1.7594		1.7582
H9	3.3863	4.2283	2.1037	4.9004	2.3997	1.0835	1.7672	1.7582

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.625	H1	O3	H5	122.181
H1	O3	C6	119.909	O2	H1	O3	179.983
O3	C6	H7	111.645	O3	C6	H8	106.312
O3	C6	H9	111.755	H5	O3	C6	110.722
H7	C6	H8	108.930	H7	C6	H9	109.265
H8	C6	H9	108.826

All results from a given calculation for H₂OCH₃OH (water methanol dimer)

using model chemistry: HF_cp_opt/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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Number	Element	Mulliken
1	H	0.000
2	O	0.000
3	O	-0.688
4	H	0.000
5	H	0.377
6	C	-0.251
7	H	0.173
8	H	0.217
9	H	0.172

	x	y	z	Total
	-3.937	1.323	-1.029	4.279
CHELPG
AIM
ESP

	x	y	z
x	1.910	0.095	-0.038
y	0.095	2.353	0.158
z	-0.038	0.158	1.773

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for H2OCH3OH (water methanol dimer)

using model chemistry: HF_cp_opt/3-21G

States and conformations

All results from a given calculation for H₂OCH₃OH (water methanol dimer)