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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	-189.384359
Energy at 298.15K	-189.387101
HF Energy	-188.784128
Nuclear repulsion energy	70.429353

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3823	3615	62.44
2	A'	3125	2955	37.68
3	A'	1886	1783	307.69
4	A'	1446	1367	4.75
5	A'	1356	1282	11.34
6	A'	1171	1107	237.19
7	A'	641	606	49.04
8	A"	1093	1033	0.38
9	A"	691	653	141.13

Atom	x (Å)	y (Å)
C1	0.000	0.413
O2	-1.029	-0.440
O3	1.159	0.116
H4	-0.384	1.440
H5	-0.652	-1.327

	C1	O2	O3	H4	H5
C1		1.3370	1.1963	1.0967	1.8585
O2	1.3370		2.2581	1.9880	0.9639
O3	1.1963	2.2581		2.0330	2.3164
H4	1.0967	1.9880	2.0330		2.7805
H5	1.8585	0.9639	2.3164	2.7805

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

using model chemistry: CCSD/6-31G(2df,p)

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	-189.376802
Energy at 298.15K
HF Energy	-188.775938
Nuclear repulsion energy	70.196116

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3890	3678	67.08
2	A'	3043	2877	64.75
3	A'	1926	1821	254.03
4	A'	1468	1388	1.35
5	A'	1328	1256	311.17
6	A'	1159	1095	36.96
7	A'	671	634	9.30
8	A"	1075	1017	0.77
9	A"	518	490	87.47

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-0.895	-0.623
O3	1.176	0.196
H4	-0.463	1.382
H5	-1.782	-0.255

	C1	O2	O3	H4	H5
C1		1.3462	1.1907	1.1022	1.8923
O2	1.3462		2.2275	2.0514	0.9602
O3	1.1907	2.2275		2.0235	2.9922
H4	1.1022	2.0514	2.0235		2.1019
H5	1.8923	0.9602	2.9922	2.1019

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.624		O2	C1	O3	126.002
O2	C1	H4	109.150		O3	C1	H4	124.848

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.118		O2	C1	O3	122.698
O2	C1	H4	113.454		O3	C1	H4	123.848