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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	-189.261870
Energy at 298.15K	-189.264603
HF Energy	-188.759564
Nuclear repulsion energy	69.952213

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3702	3516	54.34
2	A'	3143	2985	44.17
3	A'	1884	1789	309.49
4	A'	1447	1374	5.76
5	A'	1359	1291	10.41
6	A'	1174	1115	256.96
7	A'	637	605	54.15
8	A"	1073	1019	0.60
9	A"	700	665	171.56

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.036	-0.439
O3	1.166	0.113
H4	-0.379	1.450
H5	-0.666	-1.342

	C1	O2	O3	H4	H5
C1		1.3446	1.2057	1.0997	1.8819
O2	1.3446		2.2704	2.0003	0.9757
O3	1.2057	2.2704		2.0440	2.3397
H4	1.0997	2.0003	2.0440		2.8070
H5	1.8819	0.9757	2.3397	2.8070

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

using model chemistry: CCSD=FULL/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	-189.252674
Energy at 298.15K
HF Energy	-188.749785
Nuclear repulsion energy	69.709163

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3760	3571	53.84
2	A'	3043	2890	80.62
3	A'	1926	1830	246.59
4	A'	1475	1401	1.96
5	A'	1332	1265	337.82
6	A'	1157	1099	41.07
7	A'	666	632	10.57
8	A"	1058	1005	1.30
9	A"	512	487	106.29

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.902	-0.624
O3	1.184	0.192
H4	-0.454	1.393
H5	-1.802	-0.253

	C1	O2	O3	H4	H5
C1		1.3540	1.2002	1.1050	1.9118
O2	1.3540		2.2403	2.0660	0.9730
O3	1.2002	2.2403		2.0319	3.0192
H4	1.1050	2.0660	2.0319		2.1275
H5	1.9118	0.9730	3.0192	2.1275

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.334		O2	C1	O3	125.725
O2	C1	H4	109.435		O3	C1	H4	124.840

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.399		O2	C1	O3	122.480
O2	C1	H4	113.936		O3	C1	H4	123.585