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	hartrees
Energy at 0K	-266.172059
Energy at 298.15K	-266.175980
Counterpoise corrected energy	-266.168514
CP Energy at 298.15K	-266.172019
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	116.938013

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3834	3682	55.69
2	A	3718	3571	19.20
3	A	3669	3523	48.31
4	A	3123	2999	11.61
5	A	1856	1783	300.18
6	A	1721	1653	70.75
7	A	1415	1359	12.91
8	A	1296	1245	4.73
9	A	1128	1083	265.11
10	A	1076	1033	1.93
11	A	691	664	156.84
12	A	625	600	49.88
13	A	461	443	254.55
14	A	233	223	113.87
15	A	183	176	84.58
16	A	144	138	0.26
17	A	105	101	11.94
18	A	86	83	8.43

Atom	x (Å)	y (Å)	z (Å)
H1	1.848	0.486	-0.176
O2	2.382	-0.321	-0.094
O3	-0.249	0.951	0.010
H4	2.732	-0.275	0.808
H5	-0.989	1.589	0.001
C6	-0.799	-0.292	0.003
O7	-1.983	-0.506	0.003
H8	0.007	-1.037	-0.002

	H1	O2	O3	H4	H5	C6	O7	H8
H1		0.9709	2.1561	1.5262	3.0490	2.7657	3.9623	2.3961
O2	0.9709		2.9239	0.9690	3.8753	3.1831	4.3705	2.4826
O3	2.1561	2.9239		3.3205	0.9772	1.3591	2.2651	2.0036
H4	1.5262	0.9690	3.3205		4.2392	3.6223	4.7896	2.9435
H5	3.0490	3.8753	0.9772	4.2392		1.8905	2.3192	2.8079
C6	2.7657	3.1831	1.3591	3.6223	1.8905		1.2032	1.0974
O7	3.9623	4.3705	2.2651	4.7896	2.3192	1.2032		2.0597
H8	2.3961	2.4826	2.0036	2.9435	2.8079	1.0974	2.0597

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	103.763	H1	O3	H5	151.200
H1	O3	C6	101.344	O2	H1	O3	134.936
O3	C6	O7	124.143	O3	C6	H8	108.830
H5	O3	C6	106.890	O7	C6	H8	127.027

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

using model chemistry: B3LYP/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	0.408
2	O	-0.790
3	O	-0.550
4	H	0.388
5	H	0.411
6	C	0.358
7	O	-0.403
8	H	0.179

	x	y	z	Total
	0.696	2.294	1.402	2.777
CHELPG
AIM
ESP

	x	y	z
x	4.310	0.028	0.227
y	0.028	3.560	-0.028
z	0.227	-0.028	2.141

<r²>	123.354
(<r²>)^1/2	11.106

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

using model chemistry: B3LYP/6-31G*

States and conformations

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