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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	-188.479601
Energy at 298.15K	-188.482300
HF Energy	-188.360772
Nuclear repulsion energy	68.686425

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'	3474	3474	16.65	93.36	0.32	0.49
2	A'	3133	3133	48.30	103.80	0.29	0.45
3	A'	1733	1733	198.43	3.53	0.23	0.38
4	A'	1441	1441	1.86	12.94	0.66	0.79
5	A'	1336	1336	7.58	1.64	0.51	0.68
6	A'	1061	1061	227.77	3.68	0.16	0.27
7	A'	607	607	49.61	5.28	0.64	0.78
8	A"	1079	1079	6.34	1.83	0.75	0.86
9	A"	688	688	186.15	4.30	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.049	-0.461
O3	1.186	0.128
H4	-0.416	1.441
H5	-0.681	-1.388

	C1	O2	O3	H4	H5
C1		1.3792	1.2254	1.0893	1.9453
O2	1.3792		2.3119	2.0043	0.9975
O3	1.2254	2.3119		2.0720	2.4052
H4	1.0893	2.0043	2.0720		2.8412
H5	1.9453	0.9975	2.4052	2.8412

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

using model chemistry: B2PLYP=FULL/3-21G*

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	-188.468755
Energy at 298.15K
HF Energy	-188.350092
Nuclear repulsion energy	68.540664

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'	3517	3517	19.14	122.19	0.31	0.47
2	A'	2998	2998	97.10	83.53	0.31	0.48
3	A'	1795	1795	161.55	4.49	0.14	0.24
4	A'	1473	1473	0.15	12.74	0.66	0.79
5	A'	1221	1221	248.07	8.72	0.75	0.86
6	A'	1091	1091	89.12	9.29	0.25	0.40
7	A'	645	645	9.87	1.23	0.69	0.82
8	A"	1065	1065	0.29	2.26	0.75	0.86
9	A"	482	482	120.08	4.34	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.398
O2	-0.914	-0.640
O3	1.203	0.205
H4	-0.474	1.390
H5	-1.843	-0.295

	C1	O2	O3	H4	H5
C1		1.3834	1.2189	1.0991	1.9693
O2	1.3834		2.2794	2.0772	0.9918
O3	1.2189	2.2794		2.0542	3.0873
H4	1.0991	2.0772	2.0542		2.1706
H5	1.9693	0.9918	3.0873	2.1706

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.802		O2	C1	O3	125.050
O2	C1	H4	108.001		O3	C1	H4	126.949

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	110.937		O2	C1	O3	122.184
O2	C1	H4	113.097		O3	C1	H4	124.720