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	hartrees
Energy at 0K	-191.160461
Energy at 298.15K	-191.165698
Nuclear repulsion energy	40.771753

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	4200	3822	137.86
2	A	4168	3793	69.49
3	A	4062	3696	225.64
4	A	3259	2966	31.01
5	A	3206	2917	58.25
6	A	3155	2871	62.79
7	A	1766	1607	73.91
8	A	1630	1483	5.15
9	A	1621	1475	3.34
10	A	1609	1464	6.27
11	A	1480	1347	40.34
12	A	1280	1165	2.37
13	A	1160	1056	82.12
14	A	1156	1052	78.29
15	A	549	500	102.57
16	A	337	306	109.71
17	A	273	249	101.40
18	A	141	128	2.74
19	A	105	96	119.28
20	A	50	45	17.34
21	A	38	35	7.48

Atom	x (Å)	y (Å)	z (Å)
H1	1.336	0.097	0.030
O2	2.236	-0.182	0.104
O3	-0.671	0.582	-0.070
H4	2.648	0.035	-0.712
H5	-0.967	1.355	0.373
C6	-1.645	-0.428	0.001
H7	-2.562	-0.128	-0.492
H8	-1.246	-1.294	-0.505
H9	-1.863	-0.698	1.028

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9456	2.0667	1.5093	2.6468	3.0262	3.9392	2.9809	3.4442
O2	0.9456		3.0107	0.9402	3.5635	3.8900	4.8358	3.7059	4.2340
O3	2.0667	3.0107		3.4246	0.9397	1.4045	2.0639	2.0094	2.0655
H4	1.5093	0.9402	3.4246		3.9994	4.3765	5.2179	4.1202	4.8912
H5	2.6468	3.5635	0.9397	3.9994		1.9434	2.3437	2.8049	2.3341
C6	3.0262	3.8900	1.4045	4.3765	1.9434		1.0843	1.0794	1.0842
H7	3.9392	4.8358	2.0639	5.2179	2.3437	1.0843		1.7584	1.7678
H8	2.9809	3.7059	2.0094	4.1202	2.8049	1.0794	1.7584		1.7572
H9	3.4442	4.2340	2.0655	4.8912	2.3341	1.0842	1.7678	1.7572

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	106.329	H1	O3	H5	118.469
H1	O3	C6	120.132	O2	H1	O3	176.002
O3	C6	H7	111.394	O3	C6	H8	107.265
O3	C6	H9	111.541	H5	O3	C6	110.424
H7	C6	H8	108.720	H7	C6	H9	109.215
H8	C6	H9	108.612

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

using model chemistry: HF_cp_opt/aug-cc-pVTZ

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	-0.489
4	H	0.000
5	H	0.178
6	C	-0.637
7	H	0.308
8	H	0.328
9	H	0.312

	x	y	z	Total
	-2.910	1.023	-0.704	3.164
CHELPG
AIM
ESP

	x	y	z
x	2.844	0.175	-0.011
y	0.175	3.026	0.052
z	-0.011	0.052	2.704

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF_cp_opt/aug-cc-pVTZ

States and conformations

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