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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	-188.626888
Energy at 298.15K	-188.629595
HF Energy	-188.626888
Nuclear repulsion energy	68.973662

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	?_a	1077	1033	7.10
2	?_a	1076	1032	225.86
3	A'	3498	3356	16.30
4	A'	3102	2976	49.83
5	A'	1775	1703	219.55
6	A'	1425	1367	1.53
7	A'	1333	1279	9.31
8	A'	611	586	52.12
9	A"	697	668	189.87

Atom	x (Å)	y (Å)
C1	0.000	0.431
O2	-1.044	-0.457
O3	1.181	0.127
H4	-0.416	1.442
H5	-0.681	-1.386

	C1	O2	O3	H4	H5
C1		1.3709	1.2198	1.0931	1.9407
O2	1.3709		2.3005	2.0005	0.9970
O3	1.2198	2.3005		2.0691	2.3993
H4	1.0931	2.0005	2.0691		2.8404
H5	1.9407	0.9970	2.3993	2.8404

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

using model chemistry: B3PW91/3-21G*

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	-188.616509
Energy at 298.15K
HF Energy	-188.616509
Nuclear repulsion energy	68.835788

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3537	3393	19.80
2	A'	2965	2844	100.35
3	A'	1838	1764	182.92
4	A'	1460	1401	0.22
5	A'	1215	1166	264.42
6	A'	1110	1065	73.91
7	A'	649	623	8.96
8	A"	1066	1023	0.08
9	A"	495	475	121.92

Atom	x (Å)	y (Å)
C1	0.000	0.395
O2	-0.909	-0.637
O3	1.198	0.203
H4	-0.474	1.391
H5	-1.839	-0.294

	C1	O2	O3	H4	H5
C1		1.3749	1.2132	1.1032	1.9641
O2	1.3749		2.2676	2.0740	0.9915
O3	1.2132	2.2676		2.0513	3.0774
H4	1.1032	2.0740	2.0513		2.1690
H5	1.9641	0.9915	3.0774	2.1690

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.067		O2	C1	O3	125.141
O2	C1	H4	108.036		O3	C1	H4	126.823

Number	Element	Mulliken
1	C	0.401
2	O	-0.546
3	O	-0.458
4	H	0.227
5	H	0.377

	x	y	z	Total
	-1.198	-0.556	0.000	1.320
CHELPG
AIM
ESP

	x	y	z
x	2.762	0.094	0.000
y	0.094	2.595	0.000
z	0.000	0.000	0.881