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	hartrees
Energy at 0K	-265.908671
Energy at 298.15K	-265.912656
HF Energy	-265.908671
Nuclear repulsion energy	117.801428

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3897	3721	67.33
2	A	3774	3604	26.37
3	A	3724	3556	60.76
4	A	3141	2999	10.98
5	A	1889	1803	316.03
6	A	1729	1651	75.23
7	A	1417	1353	11.72
8	A	1308	1249	7.24
9	A	1156	1104	267.71
10	A	1087	1038	1.74
11	A	701	670	162.74
12	A	632	604	54.52
13	A	472	451	260.73
14	A	236	225	117.45
15	A	184	176	88.52
16	A	150	143	0.34
17	A	109	104	13.44
18	A	87	83	9.39

Atom	x (Å)	y (Å)	z (Å)
H1	1.822	0.488	-0.171
O2	2.348	-0.321	-0.094
O3	-0.239	0.945	0.010
H4	2.709	-0.278	0.800
H5	-0.978	1.580	0.003
C6	-0.785	-0.290	0.002
O7	-1.966	-0.502	0.004
H8	0.020	-1.035	-0.006

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9678	2.1190	1.5222	3.0106	2.7264	3.9194	2.3654
O2	0.9678		2.8819	0.9650	3.8319	3.1347	4.3189	2.4364
O3	2.1190	2.8819		3.2882	0.9740	1.3505	2.2534	1.9979
H4	1.5222	0.9650	3.2882		4.2049	3.5844	4.7480	2.9077
H5	3.0106	3.8319	0.9740	4.2049		1.8792	2.3040	2.7992
C6	2.7264	3.1347	1.3505	3.5844	1.8792		1.1998	1.0978
O7	3.9194	4.3189	2.2534	4.7480	2.3040	1.1998		2.0569
H8	2.3654	2.4364	1.9979	2.9077	2.7992	1.0978	2.0569

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.910	H1	O3	H5	151.429
H1	O3	C6	101.279	O2	H1	O3	134.578
O3	C6	O7	124.045	O3	C6	H8	108.939
H5	O3	C6	106.762	O7	C6	H8	127.016

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

using model chemistry: HSEh1PBE/6-31+G**

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	0.422
2	O	-0.817
3	O	-0.569
4	H	0.402
5	H	0.427
6	C	0.348
7	O	-0.412
8	H	0.200

	x	y	z	Total
	0.753	2.332	1.422	2.833
CHELPG
AIM
ESP

	x	y	z
x	4.260	0.039	0.213
y	0.039	3.499	-0.024
z	0.213	-0.024	2.122

<r²>	120.873
(<r²>)^1/2	10.994

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

using model chemistry: HSEh1PBE/6-31+G**

States and conformations

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