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	hartrees
Energy at 0K	-190.001976
Energy at 298.15K	-190.008185
Counterpoise corrected energy	-189.994056
CP Energy at 298.15K	-189.999682
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	81.937248

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3908	3539	54.97
2	A	3898	3530	24.72
3	A	3738	3385	227.36
4	A	3340	3024	3.43
5	A	3252	2945	64.85
6	A	3200	2898	41.43
7	A	1843	1669	96.39
8	A	1699	1539	4.13
9	A	1692	1532	3.42
10	A	1623	1470	1.38
11	A	1467	1329	28.54
12	A	1260	1141	1.57
13	A	1151	1042	98.40
14	A	1088	986	85.44
15	A	826	748	304.54
16	A	396	358	177.69
17	A	337	306	90.88
18	A	253	229	19.67
19	A	237	215	128.49
20	A	164	149	27.47
21	A	120	109	63.13

Atom	x (Å)	y (Å)	z (Å)
H1	-1.062	0.421	-0.156
O2	-1.855	-0.141	-0.102
O3	0.706	0.743	0.042
H4	-2.240	-0.023	0.776
H5	1.392	1.385	-0.175
C6	1.201	-0.620	0.007
H7	1.877	-0.815	0.830
H8	0.319	-1.229	0.096
H9	1.697	-0.841	-0.930

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9729	1.8081	1.5662	2.6367	2.4967	3.3379	2.1669	3.1313
O2	0.9729		2.7126	0.9660	3.5880	3.0949	3.9052	2.4388	3.7134
O3	1.8081	2.7126		3.1310	0.9643	1.4512	2.1028	2.0113	2.1065
H4	1.5662	0.9660	3.1310		4.0098	3.5759	4.1930	2.9092	4.3678
H5	2.6367	3.5880	0.9643	4.0098		2.0228	2.4673	2.8394	2.3703
C6	2.4967	3.0949	1.4512	3.5759	2.0228		1.0827	1.0759	1.0831
H7	3.3379	3.9052	2.1028	4.1930	2.4673	1.0827		1.7719	1.7695
H8	2.1669	2.4388	2.0113	2.9092	2.8394	1.0759	1.7719		1.7618
H9	3.1313	3.7134	2.1065	4.3678	2.3703	1.0831	1.7695	1.7618

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	107.758	H1	O3	H5	142.142
H1	O3	C6	99.412	O2	H1	O3	153.280
O3	C6	H7	111.334	O3	C6	H8	104.496
O3	C6	H9	111.619	H5	O3	C6	112.167
H7	C6	H8	110.342	H7	C6	H9	109.568
H8	C6	H9	109.375

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

using model chemistry: HF/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	0.416
2	O	-0.792
3	O	-0.697
4	H	0.349
5	H	0.393
6	C	-0.299
7	H	0.188
8	H	0.253
9	H	0.189

	x	y	z	Total
	3.319	0.820	1.153	3.608
CHELPG
AIM
ESP

	x	y	z
x	2.980	0.232	-0.371
y	0.232	2.540	-0.045
z	-0.371	-0.045	2.346

<r²>	80.251
(<r²>)^1/2	8.958

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

using model chemistry: HF/3-21G

States and conformations

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