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	hartrees
Energy at 0K	-192.245985
Energy at 298.15K	-192.251368
Nuclear repulsion energy	40.211748

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3780	84.98
2	A	3851	3735	45.52
3	A	3682	3572	413.01
4	A	3125	3032	16.78
5	A	3069	2977	38.18
6	A	3013	2922	52.93
7	A	1648	1598	47.81
8	A	1510	1465	6.13
9	A	1500	1455	4.24
10	A	1482	1437	3.30
11	A	1367	1326	26.81
12	A	1176	1140	0.34
13	A	1079	1046	13.03
14	A	1038	1006	121.92
15	A	623	605	66.53
16	A	371	360	60.26
17	A	290	282	153.98
18	A	171	166	3.06
19	A	117	113	116.68
20	A	60	58	15.53
21	A	47	46	8.77

Atom	x (Å)	y (Å)	z (Å)
H1	1.224	0.109	-0.029
O2	2.132	-0.202	0.108
O3	-0.637	0.623	-0.099
H4	2.614	0.065	-0.678
H5	-0.831	1.286	0.568
C6	-1.584	-0.441	0.004
H7	-2.600	-0.087	-0.185
H8	-1.319	-1.170	-0.757
H9	-1.542	-0.925	0.982

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9698	1.9316	1.5351	2.4419	2.8614	3.8320	2.9381	3.1209
O2	0.9698		2.8966	0.9597	3.3473	3.7254	4.7426	3.6875	3.8453
O3	1.9316	2.8966		3.3490	0.9605	1.4279	2.0895	2.0279	2.0936
H4	1.5351	0.9597	3.3490		3.8616	4.2832	5.2397	4.1233	4.5835
H5	2.4419	3.3473	0.9605	3.8616		1.9667	2.3631	2.8332	2.3593
C6	2.8614	3.7254	1.4279	4.2832	1.9667		1.0920	1.0868	1.0919
H7	3.8320	4.7426	2.0895	5.2397	2.3631	1.0920		1.7718	1.7836
H8	2.9381	3.6875	2.0279	4.1233	2.8332	1.0868	1.7718		1.7704
H9	3.1209	3.8453	2.0936	4.5835	2.3593	1.0919	1.7836	1.7704

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.421	H1	O3	H5	110.667
H1	O3	C6	115.990	O2	H1	O3	173.064
O3	C6	H7	111.331	O3	C6	H8	106.702
O3	C6	H9	111.673	H5	O3	C6	109.296
H7	C6	H8	108.821	H7	C6	H9	109.508
H8	C6	H9	108.697

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

using model chemistry: B3LYPultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.528
4	H	0.000
5	H	0.180
6	C	0.208
7	H	0.046
8	H	0.046
9	H	0.046

	x	y	z	Total
	-2.671	0.883	-0.357	2.835
CHELPG
AIM
ESP

	x	y	z
x	3.033	0.239	0.002
y	0.239	3.224	0.052
z	0.002	0.052	2.889

<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/6-311+G(3df,2pd)

States and conformations

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