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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	-189.731826
Energy at 298.15K	-189.734522
HF Energy	-189.731826
Nuclear repulsion energy	69.747694

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'	3635	3583	36.61	91.29	0.25	0.40
2	A'	2988	2945	57.16	131.12	0.28	0.43
3	A'	1770	1745	334.23	8.06	0.15	0.26
4	A'	1385	1365	1.77	9.30	0.63	0.77
5	A'	1270	1251	4.89	0.68	0.61	0.76
6	A'	1076	1060	251.56	2.50	0.28	0.43
7	A'	614	605	38.11	5.10	0.52	0.69
8	A"	1020	1005	3.87	1.57	0.75	0.86
9	A"	684	674	146.60	1.23	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.036	-0.453
O3	1.167	0.123
H4	-0.397	1.451
H5	-0.655	-1.351

	C1	O2	O3	H4	H5
C1		1.3559	1.2051	1.1024	1.8902
O2	1.3559		2.2774	2.0079	0.9755
O3	1.2051	2.2774		2.0515	2.3441
H4	1.1024	2.0079	2.0515		2.8135
H5	1.8902	0.9755	2.3441	2.8135

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

using model chemistry: B97D3/TZVP

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	-189.724791
Energy at 298.15K
HF Energy	-189.724791
Nuclear repulsion energy	69.562469

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'	3690	3637	31.58	134.38	0.27	0.42
2	A'	2878	2837	105.94	121.15	0.28	0.43
3	A'	1817	1790	270.54	14.32	0.18	0.31
4	A'	1396	1375	0.26	7.49	0.67	0.80
5	A'	1236	1218	271.60	5.09	0.75	0.86
6	A'	1062	1046	68.39	8.01	0.47	0.64
7	A'	642	633	10.41	0.80	0.72	0.84
8	A"	1002	988	0.00	1.85	0.75	0.86
9	A"	537	529	91.18	1.74	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.388
O2	-0.900	-0.636
O3	1.184	0.205
H4	-0.476	1.392
H5	-1.799	-0.270

	C1	O2	O3	H4	H5
C1		1.3628	1.1979	1.1109	1.9153
O2	1.3628		2.2468	2.0715	0.9708
O3	1.1979	2.2468		2.0401	3.0203
H4	1.1109	2.0715	2.0401		2.1241
H5	1.9153	0.9708	3.0203	2.1241

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.207		O2	C1	O3	125.458
O2	C1	H4	109.090		O3	C1	H4	125.452

Number	Element	Mulliken
1	C	0.184
2	O	-0.258
3	O	-0.290
4	H	0.084
5	H	0.279

	x	y	z	Total
	-1.408	-0.409	0.000	1.466
CHELPG
AIM
ESP

	x	y	z
x	3.745	0.089	0.000
y	0.089	3.250	0.000
z	0.000	0.000	1.793