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	hartrees
Energy at 0K	-263.760079
Energy at 298.15K	-263.764599
HF Energy	-263.294146
Counterpoise corrected energy	-263.748205
CP Energy at 298.15K	-263.751774
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	117.231765

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3652	3486	31.16
2	A	3507	3347	8.43
3	A	3504	3345	35.56
4	A	3201	3055	8.29
5	A	1745	1666	57.98
6	A	1706	1628	147.12
7	A	1447	1381	26.64
8	A	1284	1226	22.46
9	A	1158	1105	9.29
10	A	1024	977	278.37
11	A	650	621	245.71
12	A	637	608	210.39
13	A	584	558	150.00
14	A	333	317	117.61
15	A	257	246	98.66
16	A	205	196	1.77
17	A	163	156	23.87
18	A	135	129	18.39

Atom	x (Å)	y (Å)	z (Å)
H1	1.723	0.495	-0.178
O2	2.225	-0.355	-0.094
O3	-0.207	1.026	0.011
H4	2.590	-0.360	0.825
H5	-0.965	1.672	0.015
C6	-0.717	-0.289	-0.005
O7	-1.917	-0.561	0.009
H8	0.147	-0.947	-0.034

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9912	2.0104	1.5778	2.9407	2.5693	3.7952	2.1413
O2	0.9912		2.7985	0.9893	3.7812	2.9443	4.1483	2.1614
O3	2.0104	2.7985		3.2259	0.9962	1.4109	2.3336	2.0046
H4	1.5778	0.9893	3.2259		4.1743	3.4111	4.5852	2.6559
H5	2.9407	3.7812	0.9962	4.1743		1.9770	2.4282	2.8454
C6	2.5693	2.9443	1.4109	3.4111	1.9770		1.2303	1.0862
O7	3.7952	4.1483	2.3336	4.5852	2.4282	1.2303		2.0999
H8	2.1413	2.1614	2.0046	2.6559	2.8454	1.0862	2.0999

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	105.630	H1	O3	H5	154.441
H1	O3	C6	95.759	O2	H1	O3	134.779
O3	C6	O7	123.999	O3	C6	H8	106.059
H5	O3	C6	109.223	O7	C6	H8	129.942

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)

using model chemistry: MP2/3-21G

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	0.400
2	O	-0.745
3	O	-0.709
4	H	0.362
5	H	0.413
6	C	0.560
7	O	-0.572
8	H	0.292

	x	y	z	Total
	0.855	2.332	1.616	2.963
CHELPG
AIM
ESP

	x	y	z
x	3.262	-0.116	0.228
y	-0.116	1.700	-0.626
z	0.228	-0.626	3.344

<r²>	115.530
(<r²>)^1/2	10.748

All results from a given calculation for H2OHCOOH (Water formic acid dimer 1)

using model chemistry: MP2/3-21G

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 1)