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	hartrees
Energy at 0K	-266.091478
Energy at 298.15K	-266.096639
Nuclear repulsion energy	125.119177

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3868	3672	80.21
2	A	3661	3475	224.17
3	A	3271	3105	612.53
4	A	3116	2958	117.13
5	A	1845	1752	334.79
6	A	1728	1640	105.40
7	A	1501	1424	3.12
8	A	1421	1349	18.90
9	A	1276	1211	197.93
10	A	1087	1032	21.31
11	A	997	947	137.13
12	A	738	700	200.58
13	A	678	644	149.73
14	A	399	379	96.48
15	A	317	301	72.53
16	A	265	252	47.74
17	A	221	210	9.33
18	A	205	194	18.10

Atom	x (Å)	y (Å)	z (Å)
H1	0.425	0.941	-0.041
O2	-0.554	1.129	-0.003
O3	1.880	-0.008	-0.091
C4	-1.182	-0.029	0.017
O5	-0.660	-1.124	-0.001
H6	-2.269	0.113	0.057
H7	2.319	-0.066	0.766
H8	1.289	-0.784	-0.123

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9974	1.7380	1.8777	2.3330	2.8196	2.2919	1.9309
O2	0.9974		2.6878	1.3173	2.2554	1.9938	3.2049	2.6586
O3	1.7380	2.6878		3.0638	2.7756	4.1531	0.9649	0.9760
C4	1.8777	1.3173	3.0638		1.2133	1.0969	3.5799	2.5870
O5	2.3330	2.2554	2.7756	1.2133		2.0306	3.2528	1.9817
H6	2.8196	1.9938	4.1531	1.0969	2.0306		4.6455	3.6732
H7	2.2919	3.2049	0.9649	3.5799	3.2528	4.6455		1.5384
H8	1.9309	2.6586	0.9760	2.5870	1.9817	3.6732	1.5384

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.629	H1	O3	H7	112.823
H1	O3	H8	85.859	O2	H1	O3	157.751
O2	C4	O5	126.019	O2	C4	H6	111.021
O5	C4	H6	122.960	H7	O3	H8	104.863

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

using model chemistry: B1B95/6-31G*

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	0.456
2	O	-0.561
3	O	-0.817
4	C	0.370
5	O	-0.462
6	H	0.161
7	H	0.416
8	H	0.437

	x	y	z	Total
	0.412	0.145	1.478	1.542
CHELPG
AIM
ESP

	x	y	z
x	4.267	-0.160	0.186
y	-0.160	3.708	0.002
z	0.186	0.002	2.047

<r²>	91.730
(<r²>)^1/2	9.578

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

using model chemistry: B1B95/6-31G*

States and conformations

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