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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	-189.271857
Energy at 298.15K	-189.274605
HF Energy	-188.768967
Nuclear repulsion energy	70.296536

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3898	3898	59.95
2	A'	3200	3200	43.91
3	A'	1927	1927	329.75
4	A'	1472	1472	8.91
5	A'	1368	1368	14.88
6	A'	1190	1190	259.19
7	A'	645	645	56.19
8	A"	1095	1095	0.33
9	A"	697	697	169.27

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.031	-0.438
O3	1.159	0.106
H4	-0.370	1.447
H5	-0.653	-1.326

	C1	O2	O3	H4	H5
C1		1.3423	1.2013	1.0902	1.8656
O2	1.3423		2.2569	1.9971	0.9654
O3	1.2013	2.2569		2.0341	2.3097
H4	1.0902	1.9971	2.0341		2.7872
H5	1.8656	0.9654	2.3097	2.7872

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	-189.263174
Energy at 298.15K
HF Energy	-188.759362
Nuclear repulsion energy	70.044653

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3953	3953	63.07
2	A'	3106	3106	78.45
3	A'	1966	1966	271.14
4	A'	1501	1501	3.37
5	A'	1335	1335	353.75
6	A'	1173	1173	31.90
7	A'	675	675	10.83
8	A"	1076	1076	1.59
9	A"	508	508	104.11

Atom	x (Å)	y (Å)
C1	0.000	0.385
O2	-0.899	-0.621
O3	1.179	0.191
H4	-0.452	1.384
H5	-1.788	-0.256

	C1	O2	O3	H4	H5
C1		1.3489	1.1952	1.0970	1.8995
O2	1.3489		2.2319	2.0543	0.9606
O3	1.1952	2.2319		2.0210	3.0012
H4	1.0970	2.0543	2.0210		2.1159
H5	1.8995	0.9606	3.0012	2.1159

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.742		O2	C1	O3	124.969
O2	C1	H4	109.941		O3	C1	H4	125.090

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.514		O2	C1	O3	122.510
O2	C1	H4	113.861		O3	C1	H4	123.629