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	hartrees
Energy at 0K	-264.439301
Energy at 298.15K	-264.445343
Counterpoise corrected energy	-264.413408
CP Energy at 298.15K	-264.419007
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	127.144341

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3435	3404	8.89
2	A	3024	2996	36.40
3	A	2573	2549	1051.81
4	A	1966	1948	545.93
5	A	1711	1696	392.59
6	A	1654	1639	63.16
7	A	1392	1380	180.20
8	A	1356	1344	73.08
9	A	1279	1267	331.81
10	A	1222	1211	58.45
11	A	1090	1080	230.78
12	A	1017	1008	1.83
13	A	731	724	3.77
14	A	568	563	62.60
15	A	497	492	44.12
16	A	457	453	138.16
17	A	313	310	0.26
18	A	285	282	22.45

Atom	x (Å)	y (Å)	z (Å)
H1	0.648	0.880	-0.064
O2	-0.462	1.164	-0.005
O3	1.686	-0.029	-0.096
C4	-1.119	0.003	0.023
O5	-0.578	-1.151	-0.004
H6	-2.213	0.117	0.073
H7	2.156	-0.067	0.791
H8	0.953	-0.811	-0.099

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.1471	1.3808	1.9740	2.3734	2.9639	1.9758	1.7181
O2	1.1471		2.4591	1.3337	2.3180	2.0413	3.0007	2.4306
O3	1.3808	2.4591		2.8076	2.5288	3.9056	1.0041	1.0716
C4	1.9740	1.3337	2.8076		1.2751	1.1014	3.3647	2.2287
O5	2.3734	2.3180	2.5288	1.2751		2.0707	3.0473	1.5712
H6	2.9639	2.0413	3.9056	1.1014	2.0707		4.4318	3.3032
H7	1.9758	3.0007	1.0041	3.3647	3.0473	4.4318		1.6710
H8	1.7181	2.4306	1.0716	2.2287	1.5712	3.3032	1.6710

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	105.199	H1	O3	H7	110.894
H1	O3	H8	88.010	O2	H1	O3	153.099
O2	C4	O5	125.369	O2	C4	H6	113.580
O5	C4	H6	121.051	H7	O3	H8	107.182

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)

using model chemistry: PBEPBEultrafine/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	0.352
2	O	-0.512
3	O	-0.627
4	C	0.338
5	O	-0.469
6	H	0.223
7	H	0.349
8	H	0.346

	x	y	z	Total
	0.755	-0.049	1.657	1.822
CHELPG
AIM
ESP

	x	y	z
x	4.507	-0.109	0.349
y	-0.109	3.380	-0.012
z	0.349	-0.012	1.558

<r²>	0.000
(<r²>)^1/2	0.000

All results from a given calculation for HCOOHH2O (Formic acid water dimer)

using model chemistry: PBEPBEultrafine/3-21G

States and conformations

All results from a given calculation for HCOOHH₂O (Formic acid water dimer)