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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	-188.006260
Energy at 298.15K	-188.008977
HF Energy	-187.698549
Nuclear repulsion energy	69.074092

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3625	3373	23.51
2	A'	3182	2961	43.10
3	A'	1826	1699	221.96
4	A'	1487	1384	4.36
5	A'	1382	1286	11.01
6	A'	1107	1030	262.83
7	A'	635	591	57.87
8	A"	1109	1032	1.91
9	A"	659	613	215.52

Atom	x (Å)	y (Å)
C1	0.000	0.433
O2	-1.041	-0.463
O3	1.178	0.131
H4	-0.405	1.443
H5	-0.691	-1.386

	C1	O2	O3	H4	H5
C1		1.3736	1.2161	1.0874	1.9458
O2	1.3736		2.2971	2.0090	0.9871
O3	1.2161	2.2971		2.0553	2.4069
H4	1.0874	2.0090	2.0553		2.8429
H5	1.9458	0.9871	2.4069	2.8429

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

using model chemistry: CID/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	-187.995508
Energy at 298.15K
HF Energy	-187.686985
Nuclear repulsion energy	68.898077

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3666	3411	31.75
2	A'	3059	2847	81.65
3	A'	1879	1749	180.59
4	A'	1527	1421	1.18
5	A'	1266	1178	284.08
6	A'	1131	1052	96.50
7	A'	670	624	11.17
8	A"	1093	1017	1.58
9	A"	432	402	137.67

Atom	x (Å)	y (Å)
C1	0.000	0.397
O2	-0.908	-0.640
O3	1.196	0.208
H4	-0.464	1.390
H5	-1.834	-0.313

	C1	O2	O3	H4	H5
C1		1.3784	1.2105	1.0964	1.9669
O2	1.3784		2.2682	2.0780	0.9819
O3	1.2105	2.2682		2.0380	3.0743
H4	1.0964	2.0780	2.0380		2.1858
H5	1.9669	0.9819	3.0743	2.1858

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.940		O2	C1	O3	124.892
O2	C1	H4	108.884		O3	C1	H4	126.225

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	111.785		O2	C1	O3	122.231
O2	C1	H4	113.720		O3	C1	H4	124.049