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	hartrees
Energy at 0K	-263.292274
Energy at 298.15K	-263.296095
Nuclear repulsion energy	70.004822

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3955	3582	33.50
2	A	3862	3497	65.00
3	A	3818	3457	22.04
4	A	3362	3045	7.78
5	A	1938	1755	291.36
6	A	1802	1632	135.77
7	A	1551	1405	16.30
8	A	1411	1278	21.07
9	A	1205	1091	0.13
10	A	1167	1057	313.03
11	A	686	621	332.55
12	A	669	606	61.09
13	A	384	347	179.67
14	A	322	292	190.05
15	A	129	117	2.67
16	A	111	101	177.42
17	A	83	75	0.04
18	A	67	61	30.20

Atom	x (Å)	y (Å)	z (Å)
H1	-1.848	0.495	-0.000
O2	-2.335	-0.341	-0.000
O3	0.277	0.962	-0.000
H4	-3.280	-0.148	0.000
H5	0.965	1.645	0.000
C6	0.801	-0.295	-0.000
O7	1.977	-0.521	0.000
H8	0.006	-1.015	-0.000

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9678	2.1751	1.5705	3.0386	2.7638	3.9570	2.3905
O2	0.9678		2.9189	0.9650	3.8515	3.1364	4.3155	2.4361
O3	2.1751	2.9189		3.7264	0.9694	1.3616	2.2560	1.9949
H4	1.5705	0.9650	3.7264		4.6085	4.0841	5.2705	3.3990
H5	3.0386	3.8515	0.9694	4.6085		1.9462	2.3905	2.8267
C6	2.7638	3.1364	1.3616	4.0841	1.9462		1.1973	1.0724
O7	3.9570	4.3155	2.2560	5.2705	2.3905	1.1973		2.0314
H8	2.3905	2.4361	1.9949	3.3990	2.8267	1.0724	2.0314

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	108.694	H1	O3	H5	147.633
H1	O3	C6	100.245	O2	H1	O3	132.642
O3	C6	O7	123.553	O3	C6	H8	109.520
H5	O3	C6	112.122	O7	C6	H8	126.927

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

using model chemistry: HF_cp_opt/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	0.000
2	O	0.000
3	O	-0.696
4	H	0.000
5	H	0.410
6	C	0.632
7	O	-0.577
8	H	0.232

	x	y	z	Total
	-2.020	2.837	0.001	3.483
CHELPG
AIM
ESP

	x	y	z
x	2.446	0.073	0.008
y	0.073	2.184	-0.006
z	0.008	-0.006	0.800

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: HF_cp_opt/3-21G

States and conformations

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