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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	-189.198846
Energy at 298.15K	-189.201606
HF Energy	-188.761188
Nuclear repulsion energy	70.447455

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3836	3543	74.45
2	A'	3222	2977	44.11
3	A'	1949	1800	360.53
4	A'	1485	1372	8.57
5	A'	1388	1282	15.96
6	A'	1215	1122	272.18
7	A'	656	606	58.91
8	A"	1116	1030	0.05
9	A"	708	654	183.50

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.027	-0.436
O3	1.156	0.106
H4	-0.370	1.448
H5	-0.654	-1.331

	C1	O2	O3	H4	H5
C1		1.3380	1.1976	1.0917	1.8702
O2	1.3380		2.2494	1.9958	0.9695
O3	1.1976	2.2494		2.0315	2.3112
H4	1.0917	1.9958	2.0315		2.7938
H5	1.8702	0.9695	2.3112	2.7938

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

using model chemistry: CID/6-31G*

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	-189.189434
Energy at 298.15K
HF Energy	-188.751409
Nuclear repulsion energy	70.199402

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3897	3600	77.98
2	A'	3126	2888	80.51
3	A'	1991	1839	296.00
4	A'	1515	1399	3.27
5	A'	1364	1260	377.10
6	A'	1192	1101	32.17
7	A'	686	634	11.21
8	A"	1100	1017	2.51
9	A"	518	478	112.05

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-0.896	-0.620
O3	1.176	0.193
H4	-0.452	1.384
H5	-1.792	-0.264

	C1	O2	O3	H4	H5
C1		1.3443	1.1914	1.0988	1.9047
O2	1.3443		2.2257	2.0525	0.9643
O3	1.1914	2.2257		2.0172	3.0029
H4	1.0988	2.0525	2.0172		2.1237
H5	1.9047	0.9643	3.0029	2.1237

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.201		O2	C1	O3	124.932
O2	C1	H4	110.038		O3	C1	H4	125.030

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	110.103		O2	C1	O3	122.637
O2	C1	H4	113.931		O3	C1	H4	123.432