CCCBDB calculation results Page

using model chemistry: HF/LANL2DZ

States and conformations

State	Conformation	minimum conformation	conformer description	state description
1	1	no	H out	¹A^'
1	2	yes	H in	¹A^'

State

Conformation

minimum conformation

conformer description

state description

H out

¹A^'

yes

H in

¹A^'

Conformer 1 (H out)

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Energy calculated at HF/LANL2DZ

	hartrees
Energy at 0K	-356.438755
Energy at 298.15K	-356.444250
Nuclear repulsion energy	232.128560

The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.

Vibrational Frequencies calculated at HF/LANL2DZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4027	3624	141.97
2	A'	3995	3595	102.28
3	A'	3842	3457	104.13
4	A'	1909	1718	17.32
5	A'	1862	1676	868.18
6	A'	1802	1622	133.83
7	A'	1553	1397	1.14
8	A'	1424	1281	165.48
9	A'	1243	1118	198.13
10	A'	1214	1092	143.37
11	A'	836	752	6.03
12	A'	646	582	108.49
13	A'	581	523	0.69
14	A'	446	401	7.50
15	A'	293	263	16.22
16	A"	911	820	1.53
17	A"	748	673	671.29
18	A"	661	595	39.82
19	A"	625	563	50.66
20	A"	466	420	19.27
21	A"	63	57	10.83

Unscaled Zero Point Vibrational Energy (zpe) 14572.1 cm^-1
Scaled (by 0.8999) Zero Point Vibrational Energy (zpe) 13113.4 cm^-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.

Rotational Constants (cm^-1) from geometry optimized at HF/LANL2DZ

A	B	C
0.19586	0.12050	0.07460

See section I.F.4 to change rotational constant units

Geometric Data calculated at HF/LANL2DZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.749
C2	-0.052	-0.780
O3	-1.106	-1.394
O4	1.052	1.358
O5	-1.201	1.328
N6	1.182	-1.334
H7	1.265	-2.325
H8	1.999	-0.767
H9	-1.191	2.285

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5301	2.4112	1.2155	1.3330	2.3954	3.3241	2.5083	1.9431
C2	1.5301		1.2196	2.4060	2.4008	1.3528	2.0298	2.0505	3.2695
O3	2.4112	1.2196		3.4966	2.7231	2.2889	2.5472	3.1672	3.6791
O4	1.2155	2.4060	3.4966		2.2532	2.6951	3.6888	2.3255	2.4270
O5	1.3330	2.4008	2.7231	2.2532		3.5730	4.4071	3.8240	0.9567
N6	2.3954	1.3528	2.2889	2.6951	3.5730		0.9941	0.9944	4.3275
H7	3.3241	2.0298	2.5472	3.6888	4.4071	0.9941		1.7225	5.2228
H8	2.5083	2.0505	3.1672	2.3255	3.8240	0.9944	1.7225		4.4138
H9	1.9431	3.2695	3.6791	2.4270	0.9567	4.3275	5.2228	4.4138

picture of Oxamic acid state 1 conformation 1

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	122.138	C1	C2	N6	112.243
C1	O5	H9	115.139	C2	C1	O4	121.987
C2	C1	O5	113.796	C2	N6	H7	118.953
C2	N6	H8	120.999	O3	C2	N6	125.619
O4	C1	O5	124.218	H7	N6	H8	120.048

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/LANL2DZ Charges (e)

Number	Element	Mulliken
1	C	0.442
2	C	0.403
3	O	-0.358
4	O	-0.399
5	O	-0.549
6	N	-0.810
7	H	0.402
8	H	0.420
9	H	0.449

Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)

	x	y	z	Total
	2.530	0.974	0.000	2.710
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.270	8.877	-0.002
y	8.877	-43.519	-0.002
z	-0.002	-0.002	-34.232

Traceless
	x	y	z
x	14.605	8.877	-0.002
y	8.877	-14.268	-0.002
z	-0.002	-0.002	-0.337

Polar
3z²-r²	-0.674
x²-y²	19.249
xy	8.877
xz	-0.002
yz	-0.002

Polarizabilities
Components of the polarizability tensor.
Units are Å³ (Angstrom cubed)
Change units.

	x	y	z
x	4.911	-0.035	0.000
y	-0.035	6.484	0.000
z	0.000	0.000	2.356

<r²> (average value of r²) Å²

<r²>	143.315
(<r²>)^1/2	11.971

Conformer 2 (H in)

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	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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All results from a given calculation for C2H3NO3 (Oxamic acid)

using model chemistry: HF/LANL2DZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

All results from a given calculation for C₂H₃NO₃ (Oxamic acid)