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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	-189.733072
Energy at 298.15K	-189.735792
HF Energy	-189.508905
Nuclear repulsion energy	70.225475

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'	3739	3587	67.63	71.65	0.16	0.27
2	A'	3095	2969	35.95	116.47	0.24	0.39
3	A'	1798	1725	353.91	14.99	0.11	0.19
4	A'	1409	1352	1.96	4.98	0.55	0.71
5	A'	1304	1251	9.87	2.31	0.20	0.34
6	A'	1127	1081	262.32	3.10	0.20	0.33
7	A'	629	603	41.05	3.40	0.31	0.48
8	A"	1060	1017	2.53	0.93	0.75	0.86
9	A"	678	651	136.67	0.39	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.421
O2	-1.030	-0.442
O3	1.160	0.113
H4	-0.378	1.445
H5	-0.657	-1.337

	C1	O2	O3	H4	H5
C1		1.3444	1.2002	1.0916	1.8767
O2	1.3444		2.2595	1.9971	0.9689
O3	1.2002	2.2595		2.0351	2.3244
H4	1.0916	1.9971	2.0351		2.7958
H5	1.8767	0.9689	2.3244	2.7958

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

using model chemistry: B2PLYP=FULL/aug-cc-pVTZ

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	-189.726452
Energy at 298.15K
HF Energy	-189.502037
Nuclear repulsion energy	70.024098

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'	3804	3650	65.47	102.86	0.19	0.32
2	A'	3009	2887	67.60	114.20	0.23	0.38
3	A'	1842	1767	290.73	17.71	0.16	0.28
4	A'	1420	1362	0.26	4.37	0.48	0.65
5	A'	1275	1224	307.95	1.42	0.69	0.82
6	A'	1110	1065	56.90	10.01	0.30	0.46
7	A'	659	632	9.80	0.61	0.42	0.59
8	A"	1039	996	0.04	1.09	0.75	0.86
9	A"	531	510	83.01	0.64	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.896	-0.625
O3	1.178	0.196
H4	-0.462	1.382
H5	-1.791	-0.266

	C1	O2	O3	H4	H5
C1		1.3512	1.1933	1.0980	1.9061
O2	1.3512		2.2312	2.0533	0.9638
O3	1.1933	2.2312		2.0242	3.0049
H4	1.0980	2.0533	2.0242		2.1170
H5	1.9061	0.9638	3.0049	2.1170

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.322		O2	C1	O3	125.137
O2	C1	H4	109.692		O3	C1	H4	125.170

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.710		O2	C1	O3	122.404
O2	C1	H4	113.530		O3	C1	H4	124.066