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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	-189.665956
Energy at 298.15K	-189.668642
HF Energy	-189.665956
Nuclear repulsion energy	68.874256

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'	3735	3735	45.57	81.43	0.28	0.44
2	A'	3195	3195	37.46	98.15	0.26	0.41
3	A'	1745	1745	355.19	6.50	0.22	0.36
4	A'	1421	1421	3.29	10.99	0.58	0.73
5	A'	1294	1294	10.15	1.54	0.54	0.70
6	A'	1094	1094	285.77	4.52	0.18	0.31
7	A'	602	602	52.63	5.56	0.58	0.74
8	A"	1053	1053	10.87	0.53	0.75	0.86
9	A"	678	678	239.99	2.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.044	-0.451
O3	1.186	0.115
H4	-0.390	1.455
H5	-0.744	-1.382

	C1	O2	O3	H4	H5
C1		1.3691	1.2282	1.0918	1.9633
O2	1.3691		2.3004	2.0148	0.9786
O3	1.2282	2.3004		2.0683	2.4419
H4	1.0918	2.0148	2.0683		2.8589
H5	1.9633	0.9786	2.4419	2.8589

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

using model chemistry: wB97X-D/SDD

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	-189.655840
Energy at 298.15K
HF Energy	-189.655840
Nuclear repulsion energy	68.712841

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'	3781	3781	47.38	111.71	0.29	0.45
2	A'	3056	3056	85.64	93.24	0.29	0.45
3	A'	1803	1803	293.96	9.62	0.16	0.27
4	A'	1432	1432	0.12	9.76	0.65	0.79
5	A'	1192	1192	330.26	6.80	0.68	0.81
6	A'	1099	1099	71.92	8.76	0.32	0.48
7	A'	635	635	10.20	1.49	0.66	0.80
8	A"	1024	1024	0.85	0.49	0.75	0.86
9	A"	493	493	154.76	3.02	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.399
O2	-0.915	-0.629
O3	1.202	0.195
H4	-0.454	1.404
H5	-1.843	-0.333

	C1	O2	O3	H4	H5
C1		1.3765	1.2196	1.1023	1.9836
O2	1.3765		2.2723	2.0843	0.9743
O3	1.2196	2.2723		2.0506	3.0913
H4	1.1023	2.0843	2.0506		2.2242
H5	1.9836	0.9743	3.0913	2.2242

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	112.425		O2	C1	O3	124.583
O2	C1	H4	109.394		O3	C1	H4	126.023

Number	Element	Mulliken
1	C	0.093
2	O	-0.445
3	O	-0.266
4	H	0.217
5	H	0.400

	x	y	z	Total
	-1.513	-0.363	0.000	1.556
CHELPG
AIM
ESP

	x	y	z
x	3.261	0.103	0.000
y	0.103	2.595	0.000
z	0.000	0.000	1.213