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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	-189.407180
Energy at 298.15K	-189.409937
HF Energy	-188.819298
Nuclear repulsion energy	70.646945

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3907	3907	62.17
2	A'	3142	3142	46.75
3	A'	1926	1926	354.65
4	A'	1466	1466	8.25
5	A'	1372	1372	11.65
6	A'	1193	1193	263.93
7	A'	657	657	53.51
8	A"	1098	1098	0.47
9	A"	688	688	156.63

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.024	-0.443
O3	1.151	0.113
H4	-0.381	1.447
H5	-0.638	-1.323

	C1	O2	O3	H4	H5
C1		1.3382	1.1911	1.0959	1.8549
O2	1.3382		2.2450	1.9958	0.9610
O3	1.1911	2.2450		2.0309	2.2941
H4	1.0959	1.9958	2.0309		2.7813
H5	1.8549	0.9610	2.2941	2.7813

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

using model chemistry: MP3=FULL/6-311G**

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	-189.398973
Energy at 298.15K
HF Energy	-188.810009
Nuclear repulsion energy	70.392050

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3969	3969	69.51
2	A'	3047	3047	83.32
3	A'	1964	1964	293.79
4	A'	1483	1483	1.95
5	A'	1347	1347	339.74
6	A'	1166	1166	45.52
7	A'	684	684	12.51
8	A"	1078	1078	1.01
9	A"	499	499	95.98

Atom	x (Å)	y (Å)
C1	0.000	0.380
O2	-0.892	-0.627
O3	1.171	0.200
H4	-0.465	1.380
H5	-1.771	-0.251

	C1	O2	O3	H4	H5
C1		1.3449	1.1850	1.1032	1.8802
O2	1.3449		2.2226	2.0517	0.9559
O3	1.1850	2.2226		2.0177	2.9767
H4	1.1032	2.0517	2.0177		2.0896
H5	1.8802	0.9559	2.9767	2.0896

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.398		O2	C1	O3	125.045
O2	C1	H4	109.754		O3	C1	H4	125.200

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.422		O2	C1	O3	122.809
O2	C1	H4	113.510		O3	C1	H4	123.681