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	hartrees
Energy at 0K	-266.318288
Energy at 298.15K	-266.322094
Counterpoise corrected energy
CP Energy at 298.15K
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.548516

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3877	3751	100.67
2	A	3715	3594	49.05
3	A	3691	3571	291.51
4	A	3077	2977	15.31
5	A	1787	1729	389.15
6	A	1641	1588	104.14
7	A	1405	1359	4.40
8	A	1312	1269	16.35
9	A	1140	1103	264.45
10	A	1065	1030	2.25
11	A	685	663	144.65
12	A	639	618	50.05
13	A	503	486	71.67
14	A	355	343	155.37
15	A	161	155	8.30
16	A	76	73	92.43
17	A	52	50	27.44
18	A	42	40	16.24

Atom	x (Å)	y (Å)	z (Å)
H1	-1.770	0.349	-0.016
O2	-2.490	-0.300	-0.036
O3	0.160	0.837	-0.003
H4	-3.281	0.177	0.224
C5	0.738	-0.218	0.017
O6	2.068	-0.356	-0.001
H7	0.248	-1.195	0.052
H8	2.465	0.529	-0.034

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9690	1.9910	1.5393	2.5723	3.9031	2.5420	4.2395
O2	0.9690		2.8834	0.9606	3.2295	4.5585	2.8813	5.0237
O3	1.9910	2.8834		3.5110	1.2038	2.2512	2.0353	2.3262
H4	1.5393	0.9606	3.5110		4.0444	5.3809	3.7904	5.7629
C5	2.5723	3.2295	1.2038	4.0444		1.3372	1.0942	1.8820
O6	3.9031	4.5585	2.2512	5.3809	1.3372		2.0054	0.9706
H7	2.5420	2.8813	2.0353	3.7904	1.0942	2.0054		2.8103
H8	4.2395	5.0237	2.3262	5.7629	1.8820	0.9706	2.8103

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.830	H1	O3	C5	104.542
O2	H1	O3	152.126	O3	C5	O6	124.655
O3	C5	H7	124.610	C5	O6	H8	108.220
O6	C5	H7	110.735

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

using model chemistry: B3LYP/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	0.271
2	O	-0.416
3	O	-0.491
4	H	0.151
5	C	0.080
6	O	-0.288
7	H	0.513
8	H	0.180

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

using model chemistry: B3LYP/aug-cc-pVTZ

States and conformations

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