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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	-189.483935
Energy at 298.15K	-189.486669
HF Energy	-188.845161
Nuclear repulsion energy	70.501987

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3819	3655	75.32
2	A'	3119	2985	31.15
3	A'	1873	1792	377.13
4	A'	1434	1372	4.40
5	A'	1340	1282	15.33
6	A'	1168	1118	269.13
7	A'	645	618	46.23
8	A"	1085	1038	1.43
9	A"	665	636	142.64

Atom	x (Å)	y (Å)
C1	0.000	0.420
O2	-1.026	-0.441
O3	1.154	0.111
H4	-0.373	1.447
H5	-0.652	-1.330

	C1	O2	O3	H4	H5
C1		1.3393	1.1948	1.0927	1.8681
O2	1.3393		2.2491	1.9978	0.9650
O3	1.1948	2.2491		2.0287	2.3115
H4	1.0927	1.9978	2.0287		2.7917
H5	1.8681	0.9650	2.3115	2.7917

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

using model chemistry: CCD/aug-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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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-189.477208
Energy at 298.15K
HF Energy	-188.837550
Nuclear repulsion energy	70.259287

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3881	3714	81.22
2	A'	3043	2912	55.35
3	A'	1911	1829	313.95
4	A'	1447	1385	1.05
5	A'	1316	1259	330.24
6	A'	1146	1097	49.82
7	A'	674	645	10.17
8	A"	1062	1017	0.00
9	A"	509	487	86.54

Atom	x (Å)	y (Å)
C1	0.000	0.384
O2	-0.893	-0.624
O3	1.174	0.196
H4	-0.458	1.382
H5	-1.784	-0.265

	C1	O2	O3	H4	H5
C1		1.3467	1.1886	1.0983	1.8983
O2	1.3467		2.2237	2.0527	0.9601
O3	1.1886	2.2237		2.0172	2.9933
H4	1.0983	2.0527	2.0172		2.1146
H5	1.8983	0.9601	2.9933	2.1146

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.212		O2	C1	O3	125.036
O2	C1	H4	110.056		O3	C1	H4	124.908

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.612		O2	C1	O3	122.466
O2	C1	H4	113.801		O3	C1	H4	123.734