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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	-189.840894
Energy at 298.15K	-189.843604
HF Energy	-189.840894
Nuclear repulsion energy	70.082959

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'	3689	3560	51.36	78.00	0.17	0.30
2	A'	3051	2945	41.62	124.27	0.25	0.40
3	A'	1797	1735	358.78	13.63	0.10	0.19
4	A'	1400	1352	2.10	4.79	0.63	0.77
5	A'	1293	1248	10.26	2.50	0.23	0.38
6	A'	1111	1073	250.39	2.54	0.26	0.41
7	A'	616	595	41.53	3.36	0.32	0.49
8	A"	1044	1007	3.43	1.02	0.75	0.86
9	A"	681	658	131.01	0.49	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.422
O2	-1.032	-0.445
O3	1.161	0.114
H4	-0.383	1.450
H5	-0.655	-1.341

	C1	O2	O3	H4	H5
C1		1.3477	1.2015	1.0965	1.8814
O2	1.3477		2.2632	2.0024	0.9725
O3	1.2015	2.2632		2.0420	2.3276
H4	1.0965	2.0024	2.0420		2.8043
H5	1.8814	0.9725	2.3276	2.8043

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

using model chemistry: TPSSh/aug-cc-pVTZ

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	-189.834556
Energy at 298.15K
HF Energy	-189.834556
Nuclear repulsion energy	69.885515

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'	3748	3617	46.79	114.89	0.20	0.34
2	A'	2964	2861	76.59	119.53	0.24	0.39
3	A'	1841	1777	294.81	17.42	0.17	0.29
4	A'	1409	1360	0.35	3.75	0.55	0.71
5	A'	1264	1220	299.29	1.94	0.61	0.76
6	A'	1099	1061	54.19	10.11	0.35	0.52
7	A'	649	626	9.05	0.34	0.51	0.67
8	A"	1023	987	0.14	1.27	0.75	0.86
9	A"	539	520	80.19	0.87	0.75	0.86

Atom	x (Å)	y (Å)
C1	0.000	0.388
O2	-0.897	-0.627
O3	1.179	0.196
H4	-0.465	1.388
H5	-1.795	-0.267

	C1	O2	O3	H4	H5
C1		1.3543	1.1948	1.1030	1.9108
O2	1.3543		2.2336	2.0605	0.9677
O3	1.1948	2.2336		2.0310	3.0104
H4	1.1030	2.0605	2.0310		2.1228
H5	1.9108	0.9677	3.0104	2.1228

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
C1	O2	H5	107.258		O2	C1	O3	125.092
O2	C1	H4	109.585		O3	C1	H4	125.323

Number	Element	Mulliken
1	C	0.174
2	O	-0.233
3	O	-0.474
4	H	0.346
5	H	0.188

	x	y	z	Total
	-1.504	-0.288	0.000	1.531
CHELPG
AIM
ESP

<r²>	37.383
(<r²>)^1/2	6.114