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	hartrees
Energy at 0K	-266.033763
Energy at 298.15K	-266.038786
Counterpoise corrected energy	-266.032900
CP Energy at 298.15K	-266.037870
Counterpoise optimized geometry corrected energy
CP opt. Energy at 298.15K
Nuclear repulsion energy	124.510480

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3778	3740	69.61
2	A	3464	3429	379.68
3	A	3075	3044	640.62
4	A	2967	2937	137.60
5	A	1713	1696	287.30
6	A	1591	1575	111.01
7	A	1430	1415	3.38
8	A	1338	1324	11.08
9	A	1186	1174	187.91
10	A	1031	1021	35.03
11	A	960	950	71.15
12	A	706	699	140.85
13	A	661	655	81.90
14	A	386	382	63.01
15	A	317	313	92.79
16	A	234	232	43.34
17	A	204	202	27.15
18	A	187	186	7.77

Atom	x (Å)	y (Å)	z (Å)
H1	0.435	0.945	-0.008
O2	-0.554	1.139	0.005
O3	1.870	-0.009	-0.096
C4	-1.186	-0.031	0.011
O5	-0.657	-1.133	0.002
H6	-2.283	0.111	0.025
H7	2.452	-0.079	0.675
H8	1.250	-0.773	-0.038

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.0083	1.7248	1.8931	2.3478	2.8435	2.3632	1.9020
O2	1.0083		2.6837	1.3306	2.2744	2.0116	3.3126	2.6294
O3	1.7248	2.6837		3.0579	2.7675	4.1560	0.9693	0.9861
C4	1.8931	1.3306	3.0579		1.2218	1.1059	3.6991	2.5470
O5	2.3478	2.2744	2.7675	1.2218		2.0468	3.3516	1.9412
H6	2.8435	2.0116	4.1560	1.1059	2.0468		4.7834	3.6422
H7	2.3632	3.3126	0.9693	3.6991	3.3516	4.7834		1.5606
H8	1.9020	2.6294	0.9861	2.5470	1.9412	3.6422	1.5606

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	107.275	H1	O3	H7	119.966
H1	O3	H8	84.439	O2	H1	O3	157.374
O2	C4	O5	125.975	O2	C4	H6	110.971
O5	C4	H6	123.053	H7	O3	H8	105.894

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

using model chemistry: PBEPBE/6-311+G(3df,2pd)

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	0.331
2	O	-0.451
3	O	-0.413
4	C	0.689
5	O	-0.615
6	H	0.051
7	H	0.122
8	H	0.285

	x	y	z	Total
	0.487	0.319	1.286	1.411
CHELPG
AIM
ESP

	x	y	z
x	6.038	-0.200	0.072
y	-0.200	5.283	0.016
z	0.072	0.016	3.567

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: PBEPBE/6-311+G(3df,2pd)

States and conformations

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