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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	-189.544119
Energy at 298.15K	-189.546851
HF Energy	-188.841297
Nuclear repulsion energy	70.344233

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3782	3623
2	A'	3106	2975
3	A'	1837	1760
4	A'	1429	1369
5	A'	1331	1275
6	A'	1144	1096
7	A'	634	608
8	A"	1078	1033
9	A"	682	654

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.031	-0.440
O3	1.158	0.109
H4	-0.374	1.444
H5	-0.644	-1.326

	C1	O2	O3	H4	H5
C1		1.3428	1.1990	1.0892	1.8621
O2	1.3428		2.2562	1.9949	0.9670
O3	1.1990	2.2562		2.0316	2.3038
H4	1.0892	1.9949	2.0316		2.7833
H5	1.8621	0.9670	2.3038	2.7833

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

using model chemistry: CCSD(T)=FULL/cc-pVTZ

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	-189.537044
Energy at 298.15K
HF Energy	-188.833372
Nuclear repulsion energy	70.118485

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A'	3850	3688
2	A'	3021	2894
3	A'	1880	1801
4	A'	1447	1386
5	A'	1302	1247
6	A'	1136	1088
7	A'	667	639
8	A"	1057	1012
9	A"	523	501

Atom	x (Å)	y (Å)
C1	0.000	0.383
O2	-0.897	-0.624
O3	1.178	0.195
H4	-0.460	1.377
H5	-1.782	-0.246

	C1	O2	O3	H4	H5
C1		1.3490	1.1926	1.0954	1.8898
O2	1.3490		2.2310	2.0486	0.9616
O3	1.1926	2.2310		2.0199	2.9923
H4	1.0954	2.0486	2.0199		2.0937
H5	1.8898	0.9616	2.9923	2.0937

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.315		O2	C1	O3	125.064
O2	C1	H4	109.790		O3	C1	H4	125.145

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.581		O2	C1	O3	122.631
O2	C1	H4	113.464		O3	C1	H4	123.904