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	hartrees
Energy at 0K	-191.852521
Energy at 298.15K	-191.857866
Nuclear repulsion energy	40.303976

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3958	3760	110.18
2	A	3903	3708	53.77
3	A	3750	3563	332.71
4	A	3200	3040	11.56
5	A	3150	2993	28.70
6	A	3069	2916	43.52
7	A	1652	1569	45.30
8	A	1534	1457	5.95
9	A	1524	1448	4.16
10	A	1498	1423	3.18
11	A	1372	1303	22.41
12	A	1194	1134	0.40
13	A	1089	1035	0.68
14	A	1063	1010	125.72
15	A	612	582	99.55
16	A	354	337	47.93
17	A	300	285	149.12
18	A	177	168	4.63
19	A	116	110	115.76
20	A	45	43	14.61
21	A	39	37	17.53

Atom	x (Å)	y (Å)	z (Å)
H1	1.178	0.236	-0.016
O2	2.030	-0.206	0.095
O3	-0.704	0.703	-0.091
H4	2.593	0.185	-0.574
H5	-1.036	1.298	0.583
C6	-1.425	-0.524	-0.004
H7	-2.483	-0.377	-0.215
H8	-1.003	-1.183	-0.755
H9	-1.307	-0.989	0.974

	H1	O2	O3	H4	H5	C6	H7	H8	H9
H1		0.9666	1.9406	1.5220	2.5277	2.7114	3.7174	2.7045	2.9421
O2	0.9666		2.8876	0.9576	3.4503	3.4711	4.5275	3.2979	3.5390
O3	1.9406	2.8876		3.3724	0.9589	1.4255	2.0848	2.0213	2.0881
H4	1.5220	0.9576	3.3724		3.9684	4.1197	5.1202	3.8517	4.3574
H5	2.5277	3.4503	0.9589	3.9684		1.9537	2.3531	2.8192	2.3363
C6	2.7114	3.4711	1.4255	4.1197	1.9537		1.0892	1.0845	1.0892
H7	3.7174	4.5275	2.0848	5.1202	2.3531	1.0892		1.7703	1.7805
H8	2.7045	3.2979	2.0213	3.8517	2.8192	1.0845	1.7703		1.7661
H9	2.9421	3.5390	2.0881	4.3574	2.3363	1.0892	1.7805	1.7661

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.558	H1	O3	H5	117.253
H1	O3	C6	106.310	O2	H1	O3	165.878
O3	C6	H7	111.301	O3	C6	H8	106.489
O3	C6	H9	111.573	H5	O3	C6	108.453
H7	C6	H8	109.056	H7	C6	H9	109.636
H8	C6	H9	108.679

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

using model chemistry: MP2_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	-0.596
4	H	0.000
5	H	0.133
6	C	0.422
7	H	0.013
8	H	0.015
9	H	0.013

	x	y	z	Total
	-2.404	0.999	-0.129	2.606
CHELPG
AIM
ESP

	x	y	z
x	2.881	0.186	-0.005
y	0.186	3.213	0.052
z	-0.005	0.052	2.817

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: MP2_cp_opt/6-311+G(3df,2pd)

States and conformations

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