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	hartrees
Energy at 0K	-266.320088
Energy at 298.15K	-266.324905
Nuclear repulsion energy	9.105251

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3888	3772	92.83
2	A	3673	3563	238.84
3	A	3375	3274	581.30
4	A	3048	2957	69.40
5	A	1775	1722	337.25
6	A	1623	1575	127.41
7	A	1448	1405	1.45
8	A	1387	1346	15.73
9	A	1211	1175	226.31
10	A	1069	1037	5.93
11	A	914	887	121.76
12	A	699	678	43.12
13	A	602	584	158.08
14	A	365	354	73.10
15	A	266	258	102.51
16	A	210	204	28.78
17	A	187	181	43.03
18	A	167	162	12.56

Atom	x (Å)	y (Å)	z (Å)
H1	0.392	0.969	0.002
O2	-0.583	1.129	0.007
O3	1.907	0.002	-0.089
C4	-1.205	-0.040	0.008
O5	-0.673	-1.125	0.004
H6	-2.293	0.096	0.013
H7	2.580	-0.086	0.592
H8	1.339	-0.784	-0.026

	H1	O2	O3	C4	O5	H6	H7	H8
H1		0.9879	1.8001	1.8899	2.3495	2.8235	2.4992	1.9925
O2	0.9879		2.7351	1.3246	2.2555	1.9978	3.4377	2.7114
O3	1.8001	2.7351		3.1146	2.8172	4.2026	0.9607	0.9715
C4	1.8899	1.3246	3.1146		1.2082	1.0959	3.8300	2.6510
O5	2.3495	2.2555	2.8172	1.2082		2.0284	3.4647	2.0410
H6	2.8235	1.9978	4.2026	1.0959	2.0284		4.9100	3.7371
H7	2.4992	3.4377	0.9607	3.8300	3.4647	4.9100		1.5517
H8	1.9925	2.7114	0.9715	2.6510	2.0410	3.7371	1.5517

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	108.746	H1	O3	H7	127.023
H1	O3	H8	86.490	O2	H1	O3	156.596
O2	C4	O5	125.817	O2	C4	H6	110.895
O5	C4	H6	123.288	H7	O3	H8	106.853

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

using model chemistry: B3LYPultrafine_cp_opt/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	0.000
2	O	0.000
3	O	-0.364
4	C	0.000
5	O	0.000
6	H	0.000
7	H	0.179
8	H	0.185

	x	y	z	Total
	0.588	0.274	1.201	1.365
CHELPG
AIM
ESP

	x	y	z
x	1.325	0.063	0.049
y	0.063	1.266	0.026
z	0.049	0.026	1.249

<r²>	0.000
(<r²>)^1/2	0.000

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

using model chemistry: B3LYPultrafine_cp_opt/6-311+G(3df,2pd)

States and conformations

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