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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	-186.381597
Energy at 298.15K	-186.384139
HF Energy	-186.212538
Nuclear repulsion energy	67.346703

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'	3856	3428	23.93	44.22	0.28	0.44
2	A'	3367	2993	14.14	45.47	0.35	0.52
3	A'	1840	1636	81.97	2.43	0.32	0.48
4	A'	1534	1364	0.41	12.11	0.73	0.85
5	A'	1452	1290	11.18	4.30	0.30	0.46
6	A'	1153	1025	93.94	0.69	0.15	0.27
7	A'	572	509	29.10	3.04	0.61	0.76
8	A"	992	882	4.47	0.37	0.75	0.86
9	A"	645	573	74.56	4.36	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.450
O2	-1.081	-0.456
O3	1.206	0.101
H4	-0.401	1.496
H5	-0.600	-1.354

	C1	O2	O3	H4	H5
C1		1.4101	1.2554	1.1197	1.9014
O2	1.4101		2.3533	2.0666	1.0188
O3	1.2554	2.3533		2.1276	2.3191
H4	1.1197	2.0666	2.1276		2.8568
H5	1.9014	1.0188	2.3191	2.8568

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

using model chemistry: MP2=FULL/STO-3G

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	-186.373410
Energy at 298.15K
HF Energy	-186.205638
Nuclear repulsion energy	66.974385

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'	3899	3466	19.10	55.20	0.30	0.46
2	A'	3268	2905	33.98	36.36	0.36	0.53
3	A'	1860	1653	62.50	0.72	0.59	0.74
4	A'	1494	1328	13.52	8.15	0.67	0.80
5	A'	1458	1296	102.09	12.50	0.61	0.76
6	A'	1169	1039	51.26	3.67	0.28	0.44
7	A'	605	538	8.60	0.76	0.68	0.81
8	A"	937	833	0.10	0.99	0.75	0.86
9	A"	436	388	49.78	4.74	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.409
O2	-0.944	-0.650
O3	1.232	0.185
H4	-0.473	1.432
H5	-1.834	-0.164

	C1	O2	O3	H4	H5
C1		1.4186	1.2523	1.1269	1.9213
O2	1.4186		2.3307	2.1342	1.0146
O3	1.2523	2.3307		2.1124	3.0859
H4	1.1269	2.1342	2.1124		2.0966
H5	1.9213	1.0146	3.0859	2.0966

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	101.828		O2	C1	O3	123.869
O2	C1	H4	109.011		O3	C1	H4	127.119

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	103.042		O2	C1	O3	121.408
O2	C1	H4	113.460		O3	C1	H4	125.132