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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	-189.699789
Energy at 298.15K	-189.702507
HF Energy	-189.699789
Nuclear repulsion energy	70.105316

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3618	63.30
2	A'	3097	2974	41.49
3	A'	1840	1767	394.66
4	A'	1403	1347	2.74
5	A'	1303	1251	22.91
6	A'	1147	1101	251.85
7	A'	625	600	49.00
8	A"	1052	1010	2.68
9	A"	691	663	161.34

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.033	-0.435
O3	1.163	0.104
H4	-0.373	1.455
H5	-0.666	-1.336

	C1	O2	O3	H4	H5
C1		1.3422	1.2052	1.0988	1.8794
O2	1.3422		2.2608	2.0029	0.9720
O3	1.2052	2.2608		2.0452	2.3276
H4	1.0988	2.0029	2.0452		2.8065
H5	1.8794	0.9720	2.3276	2.8065

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

using model chemistry: B3PW91/6-31+G**

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	-189.692155
Energy at 298.15K
HF Energy	-189.692155
Nuclear repulsion energy	69.889751

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3829	3676	61.78
2	A'	2997	2878	83.65
3	A'	1887	1812	324.35
4	A'	1426	1369	1.18
5	A'	1275	1224	346.28
6	A'	1124	1080	27.02
7	A'	657	631	9.81
8	A"	1034	993	0.00
9	A"	536	514	103.55

Atom	x (Å)	y (Å)
C1	0.000	0.386
O2	-0.900	-0.620
O3	1.182	0.189
H4	-0.456	1.393
H5	-1.798	-0.262

	C1	O2	O3	H4	H5
C1		1.3494	1.1979	1.1061	1.9114
O2	1.3494		2.2335	2.0615	0.9669
O3	1.1979	2.2335		2.0327	3.0141
H4	1.1061	2.0615	2.0327		2.1312
H5	1.9114	0.9669	3.0141	2.1312

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.534		O2	C1	O3	125.030
O2	C1	H4	109.874		O3	C1	H4	125.096

Number	Element	Mulliken
1	C	0.303
2	O	-0.392
3	O	-0.425
4	H	0.149
5	H	0.365

	x	y	z	Total
	-1.513	-0.323	0.000	1.548
CHELPG
AIM
ESP

	x	y	z
x	3.839	0.064	0.001
y	0.064	3.140	0.000
z	0.001	0.000	1.883