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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	-188.011114
Energy at 298.15K	-188.013828
HF Energy	-187.698224
Nuclear repulsion energy	68.966602

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3607	3371	22.92
2	A'	3177	2968	43.76
3	A'	1806	1688	221.60
4	A'	1482	1385	3.95
5	A'	1376	1286	10.43
6	A'	1100	1027	257.76
7	A'	630	589	57.27
8	A"	1105	1033	2.02
9	A"	664	621	213.80

Atom	x (Å)	y (Å)
C1	0.000	0.434
O2	-1.043	-0.463
O3	1.180	0.130
H4	-0.406	1.443
H5	-0.690	-1.386

	C1	O2	O3	H4	H5
C1		1.3757	1.2186	1.0876	1.9466
O2	1.3757		2.3012	2.0096	0.9883
O3	1.2186	2.3012		2.0586	2.4082
H4	1.0876	2.0096	2.0586		2.8434
H5	1.9466	0.9883	2.4082	2.8434

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

using model chemistry: CISD/3-21G*

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	-188.000214
Energy at 298.15K
HF Energy	-187.686693
Nuclear repulsion energy	68.795622

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3648	3408	29.93
2	A'	3052	2852	83.31
3	A'	1863	1741	181.07
4	A'	1520	1421	1.07
5	A'	1261	1178	280.12
6	A'	1123	1049	95.82
7	A'	666	623	11.00
8	A"	1090	1019	1.67
9	A"	439	410	135.68

Atom	x (Å)	y (Å)
C1	0.000	0.397
O2	-0.910	-0.641
O3	1.198	0.208
H4	-0.466	1.390
H5	-1.836	-0.312

	C1	O2	O3	H4	H5
C1		1.3804	1.2127	1.0967	1.9685
O2	1.3804		2.2720	2.0788	0.9830
O3	1.2127	2.2720		2.0412	3.0782
H4	1.0967	2.0788	2.0412		2.1850
H5	1.9685	0.9830	3.0782	2.1850

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	109.772		O2	C1	O3	124.897
O2	C1	H4	108.780		O3	C1	H4	126.323

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	111.689		O2	C1	O3	122.236
O2	C1	H4	113.617		O3	C1	H4	124.147