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	hartrees
Energy at 0K	-266.116598
Energy at 298.15K	-266.120435
HF Energy	-266.116598
Nuclear repulsion energy	115.647392

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3676	3647	37.40
2	A	3562	3533	13.20
3	A	3501	3473	23.96
4	A	3019	2994	12.01
5	A	1775	1761	253.88
6	A	1689	1675	60.61
7	A	1370	1359	15.47
8	A	1246	1236	4.77
9	A	1057	1049	235.32
10	A	1030	1021	5.15
11	A	680	675	135.50
12	A	596	591	41.34
13	A	453	449	245.73
14	A	233	232	95.67
15	A	174	173	77.04
16	A	136	135	0.17
17	A	102	101	11.00
18	A	86	86	9.18

Atom	x (Å)	y (Å)	z (Å)
H1	1.975	0.531	-0.107
O2	2.441	-0.327	-0.092
O3	-0.287	0.966	0.008
H4	3.018	-0.278	0.692
H5	-1.023	1.618	-0.004
C6	-0.835	-0.283	0.009
O7	-2.023	-0.533	0.002
H8	-0.012	-1.023	0.021

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9757	2.3067	1.5426	3.1912	2.9279	4.1384	2.5257
O2	0.9757		3.0202	0.9745	3.9733	3.2771	4.4688	2.5517
O3	2.3067	3.0202		3.5971	0.9832	1.3646	2.2935	2.0084
H4	1.5426	0.9745	3.5971		4.5178	3.9128	5.0939	3.1913
H5	3.1912	3.9733	0.9832	4.5178		1.9108	2.3716	2.8281
C6	2.9279	3.2771	1.3646	3.9128	1.9108		1.2137	1.1065
O7	4.1384	4.4688	2.2935	5.0939	2.3716	1.2137		2.0697
H8	2.5257	2.5517	2.0084	3.1913	2.8281	1.1065	2.0697

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.552	H1	O3	H5	149.198
H1	O3	C6	102.751	O2	H1	O3	129.257
O3	C6	O7	125.520	O3	C6	H8	108.278
H5	O3	C6	107.840	O7	C6	H8	126.201

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

using model chemistry: BLYP/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	0.384
2	O	-0.745
3	O	-0.503
4	H	0.367
5	H	0.386
6	C	0.321
7	O	-0.371
8	H	0.160

	x	y	z	Total
	0.496	2.239	1.368	2.670
CHELPG
AIM
ESP

	x	y	z
x	4.588	0.037	0.214
y	0.037	3.812	-0.037
z	0.214	-0.037	2.237

<r²>	125.537
(<r²>)^1/2	11.204

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

using model chemistry: BLYP/6-31G*

States and conformations

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