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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	-189.735450
Energy at 298.15K	-189.738192
HF Energy	-189.735450
Nuclear repulsion energy	70.376970

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3733	3594	33.99
2	A'	3069	2955	59.46
3	A'	1858	1789	360.14
4	A'	1419	1366	4.58
5	A'	1323	1274	7.12
6	A'	1155	1112	256.56
7	A'	635	611	51.67
8	A"	1055	1016	1.98
9	A"	727	700	170.81

Atom	x (Å)	y (Å)
C1	0.000	0.419
O2	-1.027	-0.442
O3	1.157	0.114
H4	-0.388	1.447
H5	-0.657	-1.338

	C1	O2	O3	H4	H5
C1		1.3397	1.1965	1.0991	1.8753
O2	1.3397		2.2534	1.9943	0.9693
O3	1.1965	2.2534		2.0404	2.3233
H4	1.0991	1.9943	2.0404		2.7980
H5	1.8753	0.9693	2.3233	2.7980

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

using model chemistry: B3PW91/6-311G*

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	-189.726646
Energy at 298.15K
HF Energy	-189.726646
Nuclear repulsion energy	70.140759

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3791	3650	31.62
2	A'	2957	2847	111.95
3	A'	1905	1834	291.51
4	A'	1445	1391	2.14
5	A'	1297	1248	342.49
6	A'	1125	1083	37.73
7	A'	668	643	10.80
8	A"	1038	1000	0.66
9	A"	544	524	110.41

Atom	x (Å)	y (Å)
C1	0.000	0.381
O2	-0.893	-0.627
O3	1.176	0.202
H4	-0.469	1.385
H5	-1.791	-0.274

	C1	O2	O3	H4	H5
C1		1.3469	1.1892	1.1076	1.9071
O2	1.3469		2.2290	2.0559	0.9643
O3	1.1892	2.2290		2.0254	3.0046
H4	1.1076	2.0559	2.0254		2.1215
H5	1.9071	0.9643	3.0046	2.1215

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.537		O2	C1	O3	125.273
O2	C1	H4	109.325		O3	C1	H4	125.403

Number	Element	Mulliken
1	C	0.192
2	O	-0.468
3	O	-0.325
4	H	0.201
5	H	0.400

	x	y	z	Total
	-1.361	-0.460	0.000	1.437
CHELPG
AIM
ESP

	x	y	z
x	3.168	0.055	0.000
y	0.055	2.875	0.000
z	0.000	0.000	1.424