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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	-189.584828
Energy at 298.15K	-189.587492
HF Energy	-189.584828
Nuclear repulsion energy	68.318209

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3477	3477	13.32	104.25	0.31	0.47
2	A'	3086	3086	47.41	125.62	0.28	0.44
3	A'	1686	1686	240.89	4.12	0.21	0.34
4	A'	1384	1384	4.47	12.22	0.66	0.80
5	A'	1268	1268	5.52	0.98	0.64	0.78
6	A'	1028	1028	238.48	3.29	0.20	0.33
7	A'	588	588	41.85	6.48	0.63	0.77
8	A"	1012	1012	11.32	1.68	0.75	0.86
9	A"	686	686	190.41	4.03	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.056	-0.461
O3	1.195	0.126
H4	-0.406	1.454
H5	-0.712	-1.390

	C1	O2	O3	H4	H5
C1		1.3847	1.2346	1.0962	1.9593
O2	1.3847		2.3264	2.0220	0.9903
O3	1.2346	2.3264		2.0796	2.4370
H4	1.0962	2.0220	2.0796		2.8601
H5	1.9593	0.9903	2.4370	2.8601

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

using model chemistry: B97D3/6-31G

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	-189.575944
Energy at 298.15K
HF Energy	-189.575944
Nuclear repulsion energy	68.227609

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3516	3516	10.71	149.33	0.30	0.46
2	A'	2949	2949	100.87	107.00	0.31	0.47
3	A'	1749	1749	193.15	8.13	0.17	0.28
4	A'	1407	1407	1.06	11.00	0.68	0.81
5	A'	1184	1184	236.99	9.44	0.75	0.86
6	A'	1045	1045	91.17	8.79	0.32	0.48
7	A'	619	619	9.74	1.24	0.75	0.86
8	A"	993	993	0.08	2.15	0.75	0.86
9	A"	526	526	123.90	4.35	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.402
O2	-0.921	-0.639
O3	1.209	0.199
H4	-0.463	1.407
H5	-1.848	-0.304

	C1	O2	O3	H4	H5
C1		1.3900	1.2264	1.1063	1.9786
O2	1.3900		2.2890	2.0967	0.9858
O3	1.2264	2.2890		2.0630	3.0986
H4	1.1063	2.0967	2.0630		2.2019
H5	1.9786	0.9858	3.0986	2.2019

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	110.056		O2	C1	O3	125.183
O2	C1	H4	108.618		O3	C1	H4	126.199

Number	Element	Mulliken
1	C	0.322
2	O	-0.501
3	O	-0.371
4	H	0.172
5	H	0.378

	x	y	z	Total
	-1.289	-0.502	0.000	1.383
CHELPG
AIM
ESP

	x	y	z
x	3.315	0.154	0.000
y	0.154	2.882	0.000
z	0.000	0.000	1.100