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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	-188.034165
Energy at 298.15K	-188.036861
HF Energy	-187.697204
Nuclear repulsion energy	68.687298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3529	3431	13.11
2	A'	3113	3027	43.80
3	A'	1786	1737	188.24
4	A'	1462	1422	3.56
5	A'	1367	1329	8.43
6	A'	1076	1046	251.13
7	A'	623	605	53.39
8	A"	1078	1048	3.43
9	A"	645	627	200.75

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.048	-0.467
O3	1.184	0.133
H4	-0.409	1.449
H5	-0.683	-1.391

	C1	O2	O3	H4	H5
C1		1.3825	1.2224	1.0928	1.9496
O2	1.3825		2.3112	2.0188	0.9937
O3	1.2224	2.3112		2.0667	2.4098
H4	1.0928	2.0188	2.0667		2.8525
H5	1.9496	0.9937	2.4098	2.8525

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

using model chemistry: CCD/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	-188.023755
Energy at 298.15K
HF Energy	-187.685545
Nuclear repulsion energy	68.499374

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3563	3465	18.54
2	A'	2989	2906	82.47
3	A'	1834	1783	145.37
4	A'	1499	1458	0.91
5	A'	1253	1218	250.42
6	A'	1100	1070	106.33
7	A'	656	638	11.26
8	A"	1060	1030	0.73
9	A"	419	407	130.75

Atom	x (Å)	y (Å)
C1	0.000	0.400
O2	-0.913	-0.645
O3	1.202	0.207
H4	-0.466	1.399
H5	-1.841	-0.302

	C1	O2	O3	H4	H5
C1		1.3878	1.2173	1.1020	1.9702
O2	1.3878		2.2804	2.0917	0.9887
O3	1.2173	2.2804		2.0499	3.0850
H4	1.1020	2.0917	2.0499		2.1867
H5	1.9702	0.9887	3.0850	2.1867

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.165		O2	C1	O3	124.947
O2	C1	H4	108.719		O3	C1	H4	126.334

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	110.882		O2	C1	O3	122.038
O2	C1	H4	113.809		O3	C1	H4	124.152