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	hartrees
Energy at 0K	-262.484275
Energy at 298.15K	-262.490746
Nuclear repulsion energy	129.892127

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3846	3396	26.19
2	A	3305	2919	0.59
3	A	2869	2533	2929.85
4	A	2205	1947	295.52
5	A	2096	1850	170.80
6	A	1849	1633	0.32
7	A	1783	1575	174.13
8	A	1639	1447	9.90
9	A	1391	1228	23.83
10	A	1361	1202	55.35
11	A	993	876	1.22
12	A	911	805	9.33
13	A	885	782	9.17
14	A	723	639	43.94
15	A	716	632	79.85
16	A	635	561	3.43
17	A	618	545	0.41
18	A	337	298	6.33

Atom	x (Å)	y (Å)	z (Å)
H1	0.731	0.800	-0.066
O2	-0.464	1.165	-0.003
O3	1.584	-0.000	-0.104
C4	-1.078	0.000	0.017
O5	-0.464	-1.165	-0.003
H6	-2.195	0.000	0.061
H7	1.948	0.000	0.843
H8	0.732	-0.800	-0.065

	H1	O2	O3	C4	O5	H6	H7	H8
H1		1.2512	1.1695	1.9802	2.3004	3.0362	1.7157	1.5991
O2	1.2512		2.3579	1.3173	2.3298	2.0876	2.8080	2.3005
O3	1.1695	2.3579		2.6649	2.3580	3.7825	1.0146	1.1690
C4	1.9802	1.3173	2.6649		1.3171	1.1176	3.1364	1.9806
O5	2.3004	2.3298	2.3580	1.3171		2.0877	2.8086	1.2519
H6	3.0362	2.0876	3.7825	1.1176	2.0877		4.2157	3.0368
H7	1.7157	2.8080	1.0146	3.1364	2.8086	4.2157		1.7153
H8	1.5991	2.3005	1.1690	1.9806	1.2519	3.0368	1.7153

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	C4	100.848	H1	O3	H7	103.312
H1	O3	H8	86.287	O2	H1	O3	153.832
O2	C4	O5	124.350	O2	C4	H6	117.817
O5	C4	H6	117.832	H7	O3	H8	103.311

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

using model chemistry: B1B95/STO-3G

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	0.221
2	O	-0.255
3	O	-0.330
4	C	0.131
5	O	-0.255
6	H	0.082
7	H	0.186
8	H	0.221

	x	y	z	Total
	0.514	0.001	1.271	1.371
CHELPG
AIM
ESP

	x	y	z
x	3.134	0.000	0.327
y	0.000	2.274	0.000
z	0.327	0.000	0.890

<r²>	77.291
(<r²>)^1/2	8.792

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

using model chemistry: B1B95/STO-3G

States and conformations

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