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State	Conformation	minimum conformation	conformer description	state description
1	1	yes	CS	¹A^'
1	2	no	CS	¹A^'

	hartrees
Energy at 0K	-189.276481
Energy at 298.15K	-189.279201
HF Energy	-188.758596
Nuclear repulsion energy	69.715108

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3661	3554
2	A'	3113	3022
3	A'	1847	1792
4	A'	1432	1390
5	A'	1344	1304
6	A'	1153	1120
7	A'	626	608
8	A"	1054	1023
9	A"	701	680

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.040	-0.439
O3	1.169	0.106
H4	-0.377	1.457
H5	-0.649	-1.338

	C1	O2	O3	H4	H5
C1		1.3520	1.2114	1.0997	1.8786
O2	1.3520		2.2753	2.0092	0.9809
O3	1.2114	2.2753		2.0533	2.3218
H4	1.0997	2.0092	2.0533		2.8092
H5	1.8786	0.9809	2.3218	2.8092

All results from a given calculation for HCOOH (Formic acid)

using model chemistry: CCSD(T)=FULL/6-31G*

States and conformations

Conformer 1 (CS)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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	hartrees
Energy at 0K	-189.267322
Energy at 298.15K
HF Energy	-188.748828
Nuclear repulsion energy	69.481112

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3718	3609
2	A'	3008	2920
3	A'	1891	1835
4	A'	1459	1416
5	A'	1319	1280
6	A'	1140	1107
7	A'	656	636
8	A"	1038	1007
9	A"	519	504

Atom	x (Å)	y (Å)
C1	0.000	0.387
O2	-0.906	-0.625
O3	1.189	0.191
H4	-0.455	1.397
H5	-1.805	-0.246

	C1	O2	O3	H4	H5
C1		1.3582	1.2049	1.1075	1.9130
O2	1.3582		2.2480	2.0710	0.9755
O3	1.2049	2.2480		2.0391	3.0256
H4	1.1075	2.0710	2.0391		2.1261
H5	1.9130	0.9755	3.0256	2.1261

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.185		O2	C1	O3	125.060
O2	C1	H4	109.645		O3	C1	H4	125.296

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.006		O2	C1	O3	122.463
O2	C1	H4	113.871		O3	C1	H4	123.665