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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	-189.463086
Energy at 298.15K	-189.465773
HF Energy	-189.341958
Nuclear repulsion energy	68.558979

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'	3599	3599	34.27	90.44	0.30	0.47
2	A'	3190	3190	33.84	110.02	0.27	0.43
3	A'	1701	1701	244.96	4.74	0.25	0.40
4	A'	1420	1420	5.85	11.80	0.62	0.76
5	A'	1303	1303	8.50	1.21	0.64	0.78
6	A'	1068	1068	264.10	4.45	0.16	0.27
7	A'	601	601	47.95	6.31	0.63	0.78
8	A"	1047	1047	7.63	1.62	0.75	0.86
9	A"	683	683	218.43	3.47	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.435
O2	-1.052	-0.454
O3	1.192	0.119
H4	-0.390	1.452
H5	-0.732	-1.383

	C1	O2	O3	H4	H5
C1		1.3777	1.2335	1.0888	1.9606
O2	1.3777		2.3162	2.0177	0.9829
O3	1.2335	2.3162		2.0689	2.4413
H4	1.0888	2.0177	2.0689		2.8558
H5	1.9606	0.9829	2.4413	2.8558

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

using model chemistry: B2PLYP=FULL/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	-189.453404
Energy at 298.15K
HF Energy	-189.332233
Nuclear repulsion energy	68.464373

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'	3653	3653	33.84	124.66	0.30	0.46
2	A'	3063	3063	77.03	97.09	0.29	0.45
3	A'	1763	1763	195.35	6.72	0.15	0.26
4	A'	1450	1450	1.52	11.70	0.64	0.78
5	A'	1210	1210	285.28	7.66	0.71	0.83
6	A'	1083	1083	83.35	9.65	0.29	0.45
7	A'	636	636	10.82	1.81	0.71	0.83
8	A"	1028	1028	0.05	1.96	0.75	0.86
9	A"	504	504	143.49	3.50	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.401
O2	-0.921	-0.631
O3	1.208	0.194
H4	-0.449	1.403
H5	-1.846	-0.316

	C1	O2	O3	H4	H5
C1		1.3826	1.2252	1.0979	1.9803
O2	1.3826		2.2825	2.0873	0.9776
O3	1.2252	2.2825		2.0509	3.0960
H4	1.0979	2.0873	2.0509		2.2145
H5	1.9803	0.9776	3.0960	2.2145

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	111.213		O2	C1	O3	124.923
O2	C1	H4	109.220		O3	C1	H4	125.857

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	112.956		O2	C1	O3	122.032
O2	C1	H4	114.097		O3	C1	H4	123.871