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	hartrees
Energy at 0K	-266.113835
Energy at 298.15K	-266.118974
Nuclear repulsion energy	125.112328

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3917	3740	75.34
2	A	3696	3529	234.82
3	A	3287	3138	649.29
4	A	3086	2946	104.97
5	A	1830	1747	329.46
6	A	1672	1597	92.13
7	A	1483	1416	3.85
8	A	1409	1345	20.73
9	A	1267	1209	190.72
10	A	1082	1033	23.18
11	A	998	953	122.65
12	A	725	692	167.83
13	A	673	643	163.68
14	A	398	380	93.04
15	A	318	304	69.28
16	A	252	241	54.72
17	A	215	205	7.51
18	A	205	196	16.56

Atom	x (Å)	y (Å)	z (Å)
H1	0.429	0.934	-0.038
O2	-0.547	1.129	-0.003
O3	1.879	-0.012	-0.091
C4	-1.183	-0.025	0.017
O5	-0.665	-1.125	-0.001
H6	-2.270	0.123	0.053
H7	2.324	-0.068	0.760
H8	1.284	-0.783	-0.118

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9956	1.7320	1.8759	2.3314	2.8197	2.2878	1.9202
O2	0.9956		2.6821	1.3182	2.2571	1.9967	3.2029	2.6506
O3	1.7320	2.6821		3.0632	2.7781	4.1537	0.9624	0.9739
C4	1.8759	1.3182	3.0632		1.2152	1.0983	3.5848	2.5845
O5	2.3314	2.2571	2.7781	1.2152		2.0335	3.2604	1.9829
H6	2.8197	1.9967	4.1537	1.0983	2.0335		4.6523	3.6725
H7	2.2878	3.2029	0.9624	3.5848	3.2604	4.6523		1.5367
H8	1.9202	2.6506	0.9739	2.5845	1.9829	3.6725	1.5367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.525	H1	O3	H7	113.104
H1	O3	H8	85.562	O2	H1	O3	158.226
O2	C4	O5	125.937	O2	C4	H6	111.110
O5	C4	H6	122.953	H7	O3	H8	105.045

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

using model chemistry: B1B95/6-31G**

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	0.358
2	O	-0.472
3	O	-0.636
4	C	0.421
5	O	-0.466
6	H	0.122
7	H	0.329
8	H	0.344

	x	y	z	Total
	0.442	0.183	1.443	1.520
CHELPG
AIM
ESP

	x	y	z
x	4.355	-0.159	0.192
y	-0.159	3.756	0.001
z	0.192	0.001	2.087

<r²>	91.671
(<r²>)^1/2	9.574

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

using model chemistry: B1B95/6-31G**

States and conformations

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