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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	-188.998616
Energy at 298.15K	-189.001303
HF Energy	-188.662530
Nuclear repulsion energy	68.661289

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3683	3683	38.15
2	A'	3192	3192	29.07
3	A'	1772	1772	263.59
4	A'	1444	1444	5.31
5	A'	1343	1343	9.43
6	A'	1097	1097	287.54
7	A'	617	617	55.35
8	A"	1050	1050	4.54
9	A"	648	648	243.06

Atom	x (Å)	y (Å)
C1	0.000	0.437
O2	-1.048	-0.460
O3	1.187	0.122
H4	-0.383	1.459
H5	-0.733	-1.386

	C1	O2	O3	H4	H5
C1		1.3792	1.2285	1.0915	1.9648
O2	1.3792		2.3100	2.0306	0.9785
O3	1.2285	2.3100		2.0624	2.4418
H4	1.0915	2.0306	2.0624		2.8664
H5	1.9648	0.9785	2.4418	2.8664

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

using model chemistry: MP3=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	-188.989268
Energy at 298.15K
HF Energy	-188.651641
Nuclear repulsion energy	68.524507

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3731	3731	43.08
2	A'	3074	3074	62.72
3	A'	1824	1824	202.07
4	A'	1481	1481	1.52
5	A'	1254	1254	297.45
6	A'	1106	1106	97.07
7	A'	648	648	11.28
8	A"	1026	1026	0.21
9	A"	457	457	159.76

Atom	x (Å)	y (Å)
C1	0.000	0.403
O2	-0.918	-0.634
O3	1.204	0.196
H4	-0.441	1.411
H5	-1.843	-0.327

	C1	O2	O3	H4	H5
C1		1.3849	1.2216	1.1003	1.9819
O2	1.3849		2.2787	2.0998	0.9738
O3	1.2216	2.2787		2.0449	3.0911
H4	1.1003	2.0998	2.0449		2.2330
H5	1.9819	0.9738	3.0911	2.2330

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	111.759		O2	C1	O3	124.607
O2	C1	H4	109.999		O3	C1	H4	125.394

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	113.184		O2	C1	O3	121.786
O2	C1	H4	114.846		O3	C1	H4	123.368