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	hartrees
Energy at 0K	-191.948292
Energy at 298.15K	-191.953756
Nuclear repulsion energy	39.837504

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3797	3754	74.46
2	A	3727	3685	35.30
3	A	3520	3480	470.40
4	A	3087	3052	16.12
5	A	3021	2987	41.04
6	A	2955	2921	59.64
7	A	1594	1576	54.59
8	A	1462	1445	6.63
9	A	1451	1434	4.54
10	A	1434	1417	5.78
11	A	1320	1305	22.23
12	A	1136	1123	0.01
13	A	1046	1034	5.36
14	A	1015	1003	133.24
15	A	651	643	77.58
16	A	406	401	57.76
17	A	302	298	223.72
18	A	181	179	2.44
19	A	125	124	141.57
20	A	67	66	28.31
21	A	48	48	12.65

Atom	x (Å)	y (Å)	z (Å)
H1	1.173	0.134	-0.071
O2	2.078	-0.208	0.109
O3	-0.648	0.665	-0.108
H4	2.614	0.070	-0.653
H5	-0.780	1.238	0.669
C6	-1.531	-0.465	0.004
H7	-2.591	-0.152	0.007
H8	-1.349	-1.087	-0.884
H9	-1.319	-1.067	0.906

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9848	1.8972	1.5555	2.3624	2.7701	3.7751	2.9174	2.9334
O2	0.9848		2.8714	0.9717	3.2524	3.6199	4.6705	3.6749	3.5937
O3	1.8972	2.8714		3.3606	0.9741	1.4386	2.1107	2.0410	2.1164
H4	1.5555	0.9717	3.3606		3.8251	4.2306	5.2512	4.1352	4.3807
H5	2.3624	3.2524	0.9741	3.8251		1.9766	2.3767	2.8536	2.3791
C6	2.7701	3.6199	1.4386	4.2306	1.9766		1.1051	1.0992	1.1051
H7	3.7751	4.6705	2.1107	5.2512	2.3767	1.1051		1.7918	1.8062
H8	2.9174	3.6749	2.0410	4.1352	2.8536	1.0992	1.7918		1.7904
H9	2.9334	3.5937	2.1164	4.3807	2.3791	1.1051	1.8062	1.7904

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.325	H1	O3	H5	106.225
H1	O3	C6	111.541	O2	H1	O3	169.609
O3	C6	H7	111.478	O3	C6	H8	106.303
O3	C6	H9	111.942	H5	O3	C6	108.484
H7	C6	H8	108.751	H7	C6	H9	109.609
H8	C6	H9	108.623

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31+G**

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	-0.500
4	H	0.000
5	H	0.339
6	C	-0.308
7	H	0.148
8	H	0.171
9	H	0.148

	x	y	z	Total
	-2.551	0.836	-0.300	2.701
CHELPG
AIM
ESP

	x	y	z
x	2.791	0.192	0.003
y	0.192	2.973	0.036
z	0.003	0.036	2.687

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBEultrafine_cp_opt/6-31+G**

States and conformations

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