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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	-189.344110
Energy at 298.15K	-189.346828
HF Energy	-188.796128
Nuclear repulsion energy	69.784266

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3773	3773	63.16
2	A'	3127	3127	33.20
3	A'	1822	1822	360.42
4	A'	1411	1411	3.35
5	A'	1325	1325	7.19
6	A'	1140	1140	262.71
7	A'	630	630	43.06
8	A"	1060	1060	1.88
9	A"	663	663	139.55

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.038	-0.445
O3	1.167	0.111
H4	-0.377	1.461
H5	-0.656	-1.338

	C1	O2	O3	H4	H5
C1		1.3534	1.2081	1.1033	1.8802
O2	1.3534		2.2736	2.0168	0.9710
O3	1.2081	2.2736		2.0509	2.3290
H4	1.1033	2.0168	2.0509		2.8125
H5	1.8802	0.9710	2.3290	2.8125

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

using model chemistry: CCSD=FULL/aug-cc-pVDZ

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	-189.337339
Energy at 298.15K
HF Energy	-188.788383
Nuclear repulsion energy	69.568043

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3831	3831	64.45
2	A'	3047	3047	59.77
3	A'	1861	1861	293.43
4	A'	1422	1422	0.51
5	A'	1307	1307	299.83
6	A'	1116	1116	63.89
7	A'	655	655	10.01
8	A"	1037	1037	0.02
9	A"	505	505	84.37

Atom	x (Å)	y (Å)
C1	0.000	0.389
O2	-0.904	-0.628
O3	1.186	0.194
H4	-0.460	1.399
H5	-1.797	-0.259

	C1	O2	O3	H4	H5
C1		1.3605	1.2016	1.1093	1.9101
O2	1.3605		2.2450	2.0746	0.9663
O3	1.2016	2.2450		2.0394	3.0165
H4	1.1093	2.0746	2.0394		2.1296
H5	1.9101	0.9663	3.0165	2.1296

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.818		O2	C1	O3	125.056
O2	C1	H4	109.937		O3	C1	H4	125.007

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.175		O2	C1	O3	122.265
O2	C1	H4	113.889		O3	C1	H4	123.846