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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	-37.953844
Energy at 298.15K	-37.956584
HF Energy	-37.953844
Nuclear repulsion energy	39.088707

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4040	3642	95.18
2	A'	3406	3070	36.93
3	A'	1847	1665	459.21
4	A'	1499	1351	8.47
5	A'	1374	1239	23.16
6	A'	1181	1065	334.43
7	A'	645	581	75.35
8	A"	1143	1031	1.01
9	A"	671	605	310.62

Atom	x (Å)	y (Å)
C1	0.000	0.446
O2	-1.001	-0.473
O3	1.186	0.166
H4	-0.401	1.449
H5	-0.706	-1.387

	C1	O2	O3	H4	H5
C1		1.3587	1.2184	1.0810	1.9640
O2	1.3587		2.2784	2.0137	0.9605
O3	1.2184	2.2784		2.0413	2.4477
H4	1.0810	2.0137	2.0413		2.8527
H5	1.9640	0.9605	2.4477	2.8527

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

using model chemistry: HF/CEP-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	-37.942666
Energy at 298.15K
HF Energy	-37.942666
Nuclear repulsion energy	38.931348

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'	4094	3690	95.90	88.75	0.30	0.46
2	A'	3298	2973	85.34	83.15	0.30	0.46
3	A'	1905	1718	359.83	16.53	0.17	0.29
4	A'	1537	1386	4.61	7.59	0.68	0.81
5	A'	1279	1153	463.14	6.49	0.61	0.76
6	A'	1167	1052	40.89	8.21	0.31	0.47
7	A'	678	611	12.19	1.44	0.61	0.75
8	A"	1116	1006	0.54	1.26	0.75	0.86
9	A"	451	407	188.27	2.78	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.398
O2	-0.909	-0.623
O3	1.193	0.196
H4	-0.435	1.396
H5	-1.830	-0.365

	C1	O2	O3	H4	H5
C1		1.3675	1.2097	1.0885	1.9833
O2	1.3675		2.2558	2.0743	0.9563
O3	1.2097	2.2558		2.0223	3.0746
H4	1.0885	2.0743	2.0223		2.2475
H5	1.9833	0.9563	3.0746	2.2475

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	114.652		O2	C1	O3	124.188
O2	C1	H4	110.737		O3	C1	H4	125.075

Number	Element	Mulliken
1	C	0.078
2	O	-0.447
3	O	-0.244
4	H	0.194
5	H	0.419

	x	y	z	Total
	-1.763	-0.179	0.000	1.772
CHELPG
AIM
ESP

	x	y	z
x	2.971	-0.004	0.000
y	-0.004	2.281	0.000
z	0.000	0.000	1.201