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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	-189.251873
Energy at 298.15K	-189.254603
HF Energy	-188.758646
Nuclear repulsion energy	69.739823

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3688	3474	66.54	63.18	0.28	0.44
2	A'	3165	2982	45.37	96.37	0.28	0.44
3	A'	1844	1737	276.63	8.62	0.24	0.39
4	A'	1443	1360	2.37	10.65	0.58	0.73
5	A'	1339	1262	12.12	0.74	0.42	0.59
6	A'	1157	1090	258.75	2.78	0.17	0.28
7	A'	627	591	50.48	4.23	0.60	0.75
8	A"	1070	1008	2.09	2.28	0.75	0.86
9	A"	713	672	167.96	1.78	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.423
O2	-1.041	-0.437
O3	1.170	0.105
H4	-0.379	1.452
H5	-0.651	-1.336

	C1	O2	O3	H4	H5
C1		1.3504	1.2124	1.0961	1.8757
O2	1.3504		2.2760	2.0015	0.9800
O3	1.2124	2.2760		2.0527	2.3214
H4	1.0961	2.0015	2.0527		2.8010
H5	1.8757	0.9800	2.3214	2.8010

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

using model chemistry: MP2=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	-189.242477
Energy at 298.15K
HF Energy	-188.748937
Nuclear repulsion energy	69.512445

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3751	3534	65.93
2	A'	3058	2882	87.27
3	A'	1881	1772	218.11
4	A'	1469	1384	0.44
5	A'	1310	1234	335.55
6	A'	1147	1081	37.95
7	A'	657	619	10.81
8	A"	1051	990	0.71
9	A"	531	500	107.24

Atom	x (Å)	y (Å)
C1	0.000	0.387
O2	-0.907	-0.622
O3	1.190	0.188
H4	-0.455	1.392
H5	-1.805	-0.243

	C1	O2	O3	H4	H5
C1		1.3564	1.2061	1.1039	1.9116
O2	1.3564		2.2478	2.0641	0.9744
O3	1.2061	2.2478		2.0386	3.0254
H4	1.1039	2.0641	2.0386		2.1202
H5	1.9116	0.9744	3.0254	2.1202

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.108		O2	C1	O3	125.180
O2	C1	H4	109.351		O3	C1	H4	125.468

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.101		O2	C1	O3	122.502
O2	C1	H4	113.665		O3	C1	H4	123.833