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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	-189.273686
Energy at 298.15K	-189.276417
HF Energy	-188.767684
Nuclear repulsion energy	69.921884

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3835	3610	53.08
2	A'	3168	2982	48.12
3	A'	1862	1753	300.26
4	A'	1449	1364	5.32
5	A'	1349	1270	10.82
6	A'	1162	1094	248.09
7	A'	631	594	52.77
8	A"	1074	1011	0.41
9	A"	696	655	164.14

Atom	x (Å)	y (Å)
C1	0.000	0.424
O2	-1.038	-0.438
O3	1.166	0.105
H4	-0.374	1.451
H5	-0.653	-1.328

	C1	O2	O3	H4	H5
C1		1.3492	1.2092	1.0929	1.8697
O2	1.3492		2.2702	2.0024	0.9694
O3	1.2092	2.2702		2.0453	2.3161
H4	1.0929	2.0024	2.0453		2.7928
H5	1.8697	0.9694	2.3161	2.7928

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

using model chemistry: QCISD/6-31G**

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	-189.264944
Energy at 298.15K
HF Energy	-188.758138
Nuclear repulsion energy	69.684954

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3887	3660	50.34
2	A'	3066	2886	85.77
3	A'	1906	1795	241.08
4	A'	1477	1391	1.69
5	A'	1316	1238	327.53
6	A'	1147	1080	37.00
7	A'	660	621	10.48
8	A"	1058	996	1.77
9	A"	510	480	100.47

Atom	x (Å)	y (Å)
C1	0.000	0.387
O2	-0.905	-0.622
O3	1.186	0.190
H4	-0.455	1.389
H5	-1.795	-0.251

	C1	O2	O3	H4	H5
C1		1.3556	1.2026	1.1005	1.9051
O2	1.3556		2.2435	2.0612	0.9646
O3	1.2026	2.2435		2.0326	3.0140
H4	1.1005	2.0612	2.0326		2.1180
H5	1.9051	0.9646	3.0140	2.1180

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	106.331		O2	C1	O3	124.998
O2	C1	H4	109.713		O3	C1	H4	125.289

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.231		O2	C1	O3	122.448
O2	C1	H4	113.709		O3	C1	H4	123.842