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	hartrees
Energy at 0K	-266.205153
Energy at 298.15K	-266.209441
HF Energy	-266.205153
Nuclear repulsion energy	117.902257

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3843	3708	52.51
2	A	3698	3568	29.53
3	A	3682	3553	165.79
4	A	3097	2988	15.06
5	A	1794	1732	318.28
6	A	1698	1639	55.47
7	A	1396	1347	3.52
8	A	1326	1279	13.81
9	A	1140	1100	213.61
10	A	1086	1048	2.38
11	A	712	687	127.99
12	A	630	608	16.97
13	A	585	564	308.22
14	A	289	279	67.82
15	A	244	236	91.33
16	A	177	171	3.30
17	A	104	100	9.03
18	A	102	99	9.60

Atom	x (Å)	y (Å)	z (Å)
H1	-1.823	0.453	-0.084
O2	-2.435	-0.295	-0.100
O3	0.220	0.951	0.005
H4	-2.911	-0.230	0.733
C5	0.678	-0.166	0.014
O6	1.980	-0.469	0.001
H7	0.074	-1.082	0.038
H8	2.471	0.368	-0.021

	H1	O2	O3	H4	C5	O6	H7	H8
H1		0.9671	2.1051	1.5228	2.5786	3.9143	2.4435	4.2958
O2	0.9671		2.9354	0.9619	3.1182	4.4200	2.6332	4.9520
O3	2.1051	2.9354		3.4251	1.2070	2.2609	2.0385	2.3253
H4	1.5228	0.9619	3.4251		3.6614	4.9518	3.1817	5.4681
C5	2.5786	3.1182	1.2070	3.6614		1.3368	1.0977	1.8716
O6	3.9143	4.4200	2.2609	4.9518	1.3368		2.0029	0.9708
H7	2.4435	2.6332	2.0385	3.1817	1.0977	2.0029		2.8028
H8	4.2958	4.9520	2.3253	5.4681	1.8716	0.9708	2.8028

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
H1	O2	H4	104.266	H1	O3	C5	98.609
O2	H1	O3	142.953	O3	C5	O6	125.358
O3	C5	H7	124.308	C5	O6	H8	107.334
O6	C5	H7	110.334

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)

using model chemistry: TPSSh/6-31G(2df,p)

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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All results from a given calculation for H2OHCOOH (Water formic acid dimer 2)

using model chemistry: TPSSh/6-31G(2df,p)

States and conformations

All results from a given calculation for H₂OHCOOH (Water formic acid dimer 2)