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	hartrees
Energy at 0K	-192.246478
Energy at 298.15K	-192.251914
Counterpoise corrected energy	-192.245985
CP Energy at 298.15K	-192.251360
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	78.914353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3896	3756	84.86
2	A	3849	3711	45.48
3	A	3676	3544	422.48
4	A	3127	3015	16.57
5	A	3070	2960	37.46
6	A	3014	2906	53.05
7	A	1653	1594	47.67
8	A	1510	1456	6.40
9	A	1501	1447	4.35
10	A	1482	1429	3.16
11	A	1366	1317	27.05
12	A	1176	1134	0.34
13	A	1078	1039	12.52
14	A	1036	999	123.72
15	A	646	623	66.45
16	A	383	370	56.79
17	A	298	287	154.10
18	A	177	170	2.98
19	A	115	111	114.33
20	A	65	63	14.33
21	A	49	47	9.46

Atom	x (Å)	y (Å)	z (Å)
H1	1.210	0.113	-0.026
O2	2.117	-0.204	0.108
O3	-0.636	0.630	-0.100
H4	2.600	0.069	-0.675
H5	-0.823	1.279	0.583
C6	-1.570	-0.445	0.004
H7	-2.593	-0.100	-0.159
H8	-1.313	-1.159	-0.775
H9	-1.504	-0.945	0.972

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9703	1.9186	1.5354	2.4216	2.8354	3.8109	2.9220	3.0785
O2	0.9703		2.8844	0.9598	3.3271	3.6966	4.7188	3.6678	3.7955
O3	1.9186	2.8844		3.3350	0.9606	1.4283	2.0893	2.0281	2.0937
H4	1.5354	0.9598	3.3350		3.8430	4.2567	5.2218	4.1023	4.5372
H5	2.4216	3.3271	0.9606	3.8430		1.9668	2.3634	2.8332	2.3581
C6	2.8354	3.6966	1.4283	4.2567	1.9668		1.0920	1.0868	1.0919
H7	3.8109	4.7188	2.0893	5.2218	2.3634	1.0920		1.7719	1.7837
H8	2.9220	3.6678	2.0281	4.1023	2.8332	1.0868	1.7719		1.7705
H9	3.0785	3.7955	2.0937	4.5372	2.3581	1.0919	1.7837	1.7705

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.409	H1	O3	H5	109.994
H1	O3	C6	115.028	O2	H1	O3	173.263
O3	C6	H7	111.299	O3	C6	H8	106.701
O3	C6	H9	111.660	H5	O3	C6	109.265
H7	C6	H8	108.836	H7	C6	H9	109.529
H8	C6	H9	108.709

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

using model chemistry: B3LYP/6-311+G(3df,2pd)

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	0.337
2	O	-0.501
3	O	-0.561
4	H	0.170
5	H	0.189
6	C	0.201
7	H	0.051
8	H	0.055
9	H	0.059

	x	y	z	Total
	-2.652	0.869	-0.323	2.810
CHELPG
AIM
ESP

	x	y	z
x	4.981	0.159	-0.076
y	0.159	4.326	0.070
z	-0.076	0.070	4.017

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYP/6-311+G(3df,2pd)

States and conformations

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