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	hartrees
Energy at 0K	-266.137449
Energy at 298.15K	-266.142432
HF Energy	-265.844702
Nuclear repulsion energy	124.646007

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3890	3732	86.16
2	A	3671	3522	236.05
3	A	3334	3198	609.07
4	A	3086	2961	82.03
5	A	1770	1698	295.43
6	A	1654	1587	110.53
7	A	1472	1412	2.10
8	A	1400	1343	13.34
9	A	1223	1173	208.65
10	A	1080	1036	11.61
11	A	957	918	115.09
12	A	709	680	69.67
13	A	642	616	168.13
14	A	371	356	76.35
15	A	293	281	79.85
16	A	237	228	38.78
17	A	194	186	42.91
18	A	182	174	5.97

Atom	x (Å)	y (Å)	z (Å)
H1	0.402	0.962	-0.001
O2	-0.571	1.133	0.006
O3	1.879	0.002	-0.086
C4	-1.195	-0.037	0.008
O5	-0.667	-1.129	0.003
H6	-2.278	0.103	0.015
H7	2.573	-0.081	0.571
H8	1.349	-0.807	-0.025

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9887	1.7634	1.8840	2.3493	2.8150	2.4749	2.0068
O2	0.9887		2.7002	1.3252	2.2639	1.9931	3.4172	2.7295
O3	1.7634	2.7002		3.0752	2.7876	4.1595	0.9590	0.9692
C4	1.8840	1.3252	3.0752		1.2129	1.0926	3.8095	2.6576
O5	2.3493	2.2639	2.7876	1.2129		2.0283	3.4527	2.0418
H6	2.8150	1.9931	4.1595	1.0926	2.0283		4.8863	3.7396
H7	2.4749	3.4172	0.9590	3.8095	3.4527	4.8863		1.5433
H8	2.0068	2.7295	0.9692	2.6576	2.0418	3.7396	1.5433

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.138	H1	O3	H7	128.292
H1	O3	H8	89.636	O2	H1	O3	156.758
O2	C4	O5	126.180	O2	C4	H6	110.677
O5	C4	H6	123.143	H7	O3	H8	106.328

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)

using model chemistry: B2PLYP/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	0.269
2	O	-0.306
3	O	-0.467
4	C	0.294
5	O	-0.396
6	H	0.108
7	H	0.239
8	H	0.259

	x	y	z
x	4.975	-0.176	0.149
y	-0.176	4.423	0.000
z	0.149	0.000	2.781

<r²>	93.041
(<r²>)^1/2	9.646

All results from a given calculation for HCOOHH2O (Formic acid water dimer)

using model chemistry: B2PLYP/cc-pVTZ

States and conformations

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)