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	hartrees
Energy at 0K	-191.058053
Energy at 298.15K	-191.063622
Nuclear repulsion energy	39.424570

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3508	3385	29.73
2	A	3497	3374	3.87
3	A	3296	3181	248.75
4	A	3135	3025	20.34
5	A	3055	2948	67.19
6	A	3012	2906	46.79
7	A	1732	1671	56.01
8	A	1581	1526	4.19
9	A	1564	1509	4.62
10	A	1521	1468	3.72
11	A	1393	1345	24.32
12	A	1154	1113	0.01
13	A	1087	1049	27.05
14	A	995	960	95.63
15	A	702	677	151.49
16	A	413	398	150.92
17	A	352	340	97.90
18	A	208	201	5.50
19	A	111	107	108.75
20	A	63	61	20.60
21	A	39	37	8.45

Atom	x (Å)	y (Å)	z (Å)
H1	1.173	0.102	0.074
O2	2.129	-0.210	0.108
O3	-0.587	0.618	-0.066
H4	2.507	0.083	-0.765
H5	-0.955	1.420	0.391
C6	-1.593	-0.442	-0.004
H7	-2.504	-0.190	-0.563
H8	-1.130	-1.315	-0.470
H9	-1.870	-0.708	1.025

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		1.0064	1.8393	1.5766	2.5231	2.8202	3.7436	2.7588	3.2898
O2	1.0064		2.8449	0.9957	3.5003	3.7309	4.6817	3.4897	4.1334
O3	1.8393	2.8449		3.2169	0.9935	1.4633	2.1395	2.0483	2.1441
H4	1.5766	0.9957	3.2169		3.8876	4.2032	5.0229	3.9083	4.7954
H5	2.5231	3.5003	0.9935	3.8876		2.0074	2.4293	2.8721	2.4010
C6	2.8202	3.7309	1.4633	4.2032	2.0074		1.0985	1.0918	1.0987
H7	3.7436	4.6817	2.1395	5.0229	2.4293	1.0985		1.7777	1.7870
H8	2.7588	3.4897	2.0483	3.9083	2.8721	1.0918	1.7777		1.7753
H9	3.2898	4.1334	2.1441	4.7954	2.4010	1.0987	1.7870	1.7753

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.893	H1	O3	H5	123.102
H1	O3	C6	116.826	O2	H1	O3	176.941
O3	C6	H7	112.487	O3	C6	H8	105.661
O3	C6	H9	112.856	H5	O3	C6	108.061
H7	C6	H8	108.514	H7	C6	H9	108.841
H8	C6	H9	108.282

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

using model chemistry: B3LYPultrafine_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	-0.552
4	H	0.000
5	H	0.331
6	C	-0.334
7	H	0.174
8	H	0.212
9	H	0.169

	x	y	z	Total
	-3.813	1.338	-0.735	4.107
CHELPG
AIM
ESP

	x	y	z
x	2.096	0.102	-0.118
y	0.102	2.513	-0.111
z	-0.118	-0.111	1.823

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/3-21G

States and conformations

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