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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	-189.371719
Energy at 298.15K	-189.374457
HF Energy	-188.835927
Nuclear repulsion energy	70.435025

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3637	63.08
2	A'	3142	2979	39.87
3	A'	1886	1788	366.02
4	A'	1470	1394	5.08
5	A'	1352	1282	10.89
6	A'	1169	1109	282.25
7	A'	654	620	48.84
8	A"	1081	1024	0.96
9	A"	664	629	164.66

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.027	-0.444
O3	1.155	0.114
H4	-0.376	1.447
H5	-0.648	-1.333

	C1	O2	O3	H4	H5
C1		1.3422	1.1948	1.0929	1.8698
O2	1.3422		2.2512	1.9998	0.9662
O3	1.1948	2.2512		2.0299	2.3114
H4	1.0929	1.9998	2.0299		2.7934
H5	1.8698	0.9662	2.3114	2.7934

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

using model chemistry: CCD/TZVP

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	-189.364147
Energy at 298.15K
HF Energy	-188.827164
Nuclear repulsion energy	70.185618

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3893	3690	68.47
2	A'	3053	2894	72.17
3	A'	1925	1824	298.73
4	A'	1488	1411	1.16
5	A'	1325	1256	326.58
6	A'	1143	1084	61.32
7	A'	680	645	12.46
8	A"	1061	1006	0.50
9	A"	491	465	102.32

Atom	x (Å)	y (Å)
C1	0.000	0.384
O2	-0.894	-0.627
O3	1.174	0.199
H4	-0.460	1.383
H5	-1.782	-0.260

	C1	O2	O3	H4	H5
C1		1.3497	1.1886	1.0996	1.8952
O2	1.3497		2.2268	2.0564	0.9616
O3	1.1886	2.2268		2.0180	2.9919
H4	1.0996	2.0564	2.0180		2.1090
H5	1.8952	0.9616	2.9919	2.1090

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.059		O2	C1	O3	124.983
O2	C1	H4	109.997		O3	C1	H4	125.020

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.011		O2	C1	O3	122.504
O2	C1	H4	113.805		O3	C1	H4	123.690