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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	-189.408036
Energy at 298.15K	-189.410779
HF Energy	-188.817668
Nuclear repulsion energy	70.168095

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'	3815	3619	65.88	61.14	0.27	0.43
2	A'	3128	2967	50.56	109.52	0.27	0.43
3	A'	1839	1744	295.35	8.64	0.26	0.42
4	A'	1439	1365	2.58	10.41	0.54	0.70
5	A'	1335	1267	10.96	0.57	0.58	0.74
6	A'	1156	1096	257.30	2.37	0.15	0.26
7	A'	638	605	47.25	4.35	0.57	0.72
8	A"	1076	1020	2.15	1.33	0.75	0.86
9	A"	702	665	148.61	1.58	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.034	-0.441
O3	1.162	0.110
H4	-0.386	1.447
H5	-0.638	-1.323

	C1	O2	O3	H4	H5
C1		1.3456	1.2024	1.0967	1.8570
O2	1.3456		2.2633	1.9962	0.9673
O3	1.2024	2.2633		2.0450	2.3005
H4	1.0967	1.9962	2.0450		2.7821
H5	1.8570	0.9673	2.3005	2.7821

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

using model chemistry: MP2=FULL/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	-189.399490
Energy at 298.15K
HF Energy	-188.808468
Nuclear repulsion energy	69.930435

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'	3887	3687	70.33	76.02	0.28	0.44
2	A'	3024	2868	94.66	105.83	0.27	0.42
3	A'	1875	1779	241.28	9.21	0.21	0.34
4	A'	1455	1380	0.14	9.11	0.59	0.74
5	A'	1304	1237	319.38	3.97	0.65	0.79
6	A'	1136	1078	44.31	6.29	0.40	0.57
7	A'	664	630	12.63	1.34	0.63	0.77
8	A"	1054	1000	0.37	1.73	0.75	0.86
9	A"	519	492	93.38	1.53	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.382
O2	-0.901	-0.626
O3	1.182	0.196
H4	-0.468	1.382
H5	-1.779	-0.235

	C1	O2	O3	H4	H5
C1		1.3519	1.1960	1.1045	1.8831
O2	1.3519		2.2388	2.0547	0.9616
O3	1.1960	2.2388		2.0317	2.9919
H4	1.1045	2.0547	2.0317		2.0821
H5	1.8831	0.9616	2.9919	2.0821

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	105.643		O2	C1	O3	125.223
O2	C1	H4	109.219		O3	C1	H4	125.558

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.776		O2	C1	O3	122.848
O2	C1	H4	113.154		O3	C1	H4	123.998