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	hartrees
Energy at 0K	-266.307792
Energy at 298.15K	-266.311663
HF Energy	-266.307792
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.984567

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3878	3743	84.65
2	A	3714	3586	25.24
3	A	3705	3577	226.18
4	A	3090	2983	14.85
5	A	1792	1730	379.43
6	A	1621	1565	101.16
7	A	1415	1366	4.99
8	A	1312	1267	16.37
9	A	1141	1102	264.80
10	A	1069	1032	2.73
11	A	695	671	172.00
12	A	640	618	49.29
13	A	498	481	168.79
14	A	342	330	159.15
15	A	169	163	8.59
16	A	82	79	124.64
17	A	69	67	0.17
18	A	53	51	42.08

Atom	x (Å)	y (Å)	z (Å)
H1	-1.777	0.400	-0.034
O2	-2.438	-0.309	-0.052
O3	0.176	0.882	-0.003
H4	-3.238	0.069	0.326
C5	0.706	-0.199	0.022
O6	2.030	-0.397	-0.001
H7	0.170	-1.153	0.065
H8	2.467	0.470	-0.042

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9692	2.0125	1.5400	2.5555	3.8897	2.4926	4.2445
O2	0.9692		2.8736	0.9616	3.1474	4.4692	2.7441	4.9664
O3	2.0125	2.8736		3.5248	1.2049	2.2523	2.0364	2.3274
H4	1.5400	0.9616	3.5248		3.9648	5.2981	3.6296	5.7301
C5	2.5555	3.1474	1.2049	3.9648		1.3383	1.0947	1.8844
O6	3.8897	4.4692	2.2523	5.2981	1.3383		2.0084	0.9721
H7	2.4926	2.7441	2.0364	3.6296	1.0947	2.0084		2.8142
H8	4.2445	4.9664	2.3274	5.7301	1.8844	0.9721	2.8142

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.803	H1	O3	C5	102.245
O2	H1	O3	146.886	O3	C5	O6	124.565
O3	C5	H7	124.558	C5	O6	H8	108.251
O6	C5	H7	110.876

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

using model chemistry: B3LYP/TZVP

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	0.279
2	O	-0.555
3	O	-0.366
4	H	0.262
5	C	0.239
6	O	-0.276
7	H	0.130
8	H	0.287

	x	y	z	Total
	1.420	0.936	0.720	1.847
CHELPG
AIM
ESP

	x	y	z
x	5.214	-0.282	-0.133
y	-0.282	4.043	-0.006
z	-0.133	-0.006	2.503

<r²>	128.092
(<r²>)^1/2	11.318

All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: B3LYP/TZVP

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)