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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	-189.285906
Energy at 298.15K	-189.288683
HF Energy	-188.811038
Nuclear repulsion energy	70.797189

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3918	3625	54.69
2	A'	3191	2953	48.81
3	A'	1935	1791	392.95
4	A'	1479	1368	8.50
5	A'	1385	1282	8.88
6	A'	1217	1126	285.82
7	A'	664	614	57.93
8	A"	1116	1033	0.36
9	A"	724	670	191.23

Atom	x (Å)	y (Å)
C1	0.000	0.418
O2	-1.020	-0.440
O3	1.150	0.112
H4	-0.377	1.443
H5	-0.660	-1.328

	C1	O2	O3	H4	H5
C1		1.3330	1.1897	1.0920	1.8666
O2	1.3330		2.2391	1.9897	0.9580
O3	1.1897	2.2391		2.0252	2.3132
H4	1.0920	1.9897	2.0252		2.7852
H5	1.8666	0.9580	2.3132	2.7852

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

using model chemistry: CISD/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	-189.276316
Energy at 298.15K
HF Energy	-188.801095
Nuclear repulsion energy	70.540124

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3978	3681	56.84
2	A'	3092	2861	90.67
3	A'	1979	1831	318.19
4	A'	1508	1395	3.59
5	A'	1368	1266	380.07
6	A'	1176	1088	40.26
7	A'	695	643	12.33
8	A"	1098	1016	1.91
9	A"	526	487	121.57

Atom	x (Å)	y (Å)
C1	0.000	0.379
O2	-0.890	-0.623
O3	1.169	0.202
H4	-0.460	1.378
H5	-1.778	-0.279

	C1	O2	O3	H4	H5
C1		1.3402	1.1828	1.0996	1.8963
O2	1.3402		2.2183	2.0464	0.9531
O3	1.1828	2.2183		2.0097	2.9869
H4	1.0996	2.0464	2.0097		2.1170
H5	1.8963	0.9531	2.9869	2.1170

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	108.014		O2	C1	O3	125.043
O2	C1	H4	109.867		O3	C1	H4	125.090

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	110.420		O2	C1	O3	122.974
O2	C1	H4	113.656		O3	C1	H4	123.370