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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	-189.611966
Energy at 298.15K	-189.614665
HF Energy	-189.611966
Nuclear repulsion energy	68.972419

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3620	3467	31.70
2	A'	3169	3035	36.70
3	A'	1750	1676	274.42
4	A'	1415	1355	4.69
5	A'	1305	1250	11.99
6	A'	1089	1043	257.50
7	A'	608	582	51.86
8	A"	1052	1008	7.52
9	A"	690	661	219.27

Atom	x (Å)	y (Å)
C1	0.000	0.432
O2	-1.045	-0.449
O3	1.184	0.117
H4	-0.388	1.451
H5	-0.729	-1.379

	C1	O2	O3	H4	H5
C1		1.3666	1.2256	1.0908	1.9520
O2	1.3666		2.3000	2.0107	0.9818
O3	1.2256	2.3000		2.0623	2.4289
H4	1.0908	2.0107	2.0623		2.8506
H5	1.9520	0.9818	2.4289	2.8506

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

using model chemistry: B3PW91/6-31G

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	-189.602676
Energy at 298.15K
HF Energy	-189.602676
Nuclear repulsion energy	68.867298

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3672	3517	32.82
2	A'	3039	2911	83.44
3	A'	1813	1737	226.37
4	A'	1447	1385	1.25
5	A'	1207	1156	313.39
6	A'	1107	1060	54.54
7	A'	644	617	10.13
8	A"	1035	992	0.01
9	A"	516	494	143.40

Atom	x (Å)	y (Å)
C1	0.000	0.397
O2	-0.914	-0.626
O3	1.200	0.193
H4	-0.449	1.401
H5	-1.839	-0.313

	C1	O2	O3	H4	H5
C1		1.3719	1.2173	1.1003	1.9716
O2	1.3719		2.2673	2.0801	0.9767
O3	1.2173	2.2673		2.0446	3.0813
H4	1.1003	2.0801	2.0446		2.2074
H5	1.9716	0.9767	3.0813	2.2074

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	111.383		O2	C1	O3	124.978
O2	C1	H4	109.299		O3	C1	H4	125.723

Number	Element	Mulliken
1	C	0.342
2	O	-0.540
3	O	-0.394
4	H	0.192
5	H	0.399

	x	y	z	Total
	-1.368	-0.486	0.000	1.452
CHELPG
AIM
ESP

	x	y	z
x	3.194	0.113	-0.000
y	0.113	2.709	0.000
z	-0.000	0.000	1.076