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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	-188.043418
Energy at 298.15K	-188.046105
HF Energy	-187.696014
Nuclear repulsion energy	68.406250

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3481	3374	11.95
2	A'	3100	3004	45.71
3	A'	1732	1679	184.41
4	A'	1446	1402	2.79
5	A'	1351	1309	6.85
6	A'	1053	1020	233.47
7	A'	610	591	51.71
8	A"	1066	1033	3.71
9	A"	655	634	196.01

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.053	-0.467
O3	1.190	0.131
H4	-0.412	1.450
H5	-0.681	-1.391

	C1	O2	O3	H4	H5
C1		1.3881	1.2289	1.0934	1.9515
O2	1.3881		2.3218	2.0211	0.9969
O3	1.2289	2.3218		2.0754	2.4124
H4	1.0934	2.0211	2.0754		2.8541
H5	1.9515	0.9969	2.4124	2.8541

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

using model chemistry: QCISD/3-21G

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	-188.032720
Energy at 298.15K
HF Energy	-187.684467
Nuclear repulsion energy	68.233703

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3513	3405	14.19
2	A'	2969	2877	87.44
3	A'	1791	1736	142.49
4	A'	1481	1435	0.53
5	A'	1238	1200	239.02
6	A'	1077	1044	99.84
7	A'	644	624	10.78
8	A"	1051	1018	0.93
9	A"	436	422	125.41

Atom	x (Å)	y (Å)
C1	0.000	0.402
O2	-0.918	-0.646
O3	1.207	0.207
H4	-0.470	1.400
H5	-1.846	-0.297

	C1	O2	O3	H4	H5
C1		1.3932	1.2230	1.1031	1.9741
O2	1.3932		2.2901	2.0943	0.9918
O3	1.2230	2.2901		2.0584	3.0948
H4	1.1031	2.0943	2.0584		2.1846
H5	1.9741	0.9918	3.0948	2.1846

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.707		O2	C1	O3	124.937
O2	C1	H4	108.480		O3	C1	H4	126.583

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	110.603		O2	C1	O3	122.040
O2	C1	H4	113.557		O3	C1	H4	124.403