CCCBDB calculation results Page

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

Conformer 1 (H out)

Jump to S1C2

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-354.677410
Energy at 298.15K	-354.682799
Nuclear repulsion energy	231.763587

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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3580	3515	82.49
2	A'	3389	3328	60.16
3	A'	3374	3313	29.34
4	A'	1797	1765	152.31
5	A'	1747	1716	130.05
6	A'	1551	1523	222.24
7	A'	1413	1387	23.09
8	A'	1310	1287	41.36
9	A'	1109	1090	196.59
10	A'	1099	1080	32.01
11	A'	750	737	9.01
12	A'	591	580	60.34
13	A'	536	527	4.59
14	A'	418	410	16.10
15	A'	257	253	14.76
16	A"	854	838	3.32
17	A"	738	725	241.81
18	A"	695	683	182.58
19	A"	634	623	31.84
20	A"	426	418	49.40
21	A"	131	129	6.51

Unscaled Zero Point Vibrational Energy (zpe) 13200.1 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 12962.5 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 LSDA/3-21G*

A	B	C
0.18963	0.12448	0.07515

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.727
C2	-0.069	-0.792
O3	-1.113	-1.447
O4	1.059	1.357
O5	-1.226	1.282
N6	1.204	-1.240
H7	1.413	-2.238
H8	1.936	-0.515
H9	-1.121	2.285

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5205	2.4421	1.2324	1.3453	2.3058	3.2849	2.2998	1.9195
C2	1.5205		1.2323	2.4274	2.3743	1.3496	2.0713	2.0239	3.2519
O3	2.4421	1.2323		3.5469	2.7307	2.3264	2.6480	3.1881	3.7317
O4	1.2324	2.4274	3.5469		2.2858	2.6009	3.6129	2.0673	2.3694
O5	1.3453	2.3743	2.7307	2.2858		3.5014	4.3995	3.6361	1.0087
N6	2.3058	1.3496	2.3264	2.6009	3.5014		1.0204	1.0298	4.2225
H7	3.2849	2.0713	2.6480	3.6129	4.3995	1.0204		1.8006	5.1851
H8	2.2998	2.0239	3.1881	2.0673	3.6361	1.0298	1.8006		4.1454
H9	1.9195	3.2519	3.7317	2.3694	1.0087	4.2225	5.1851	4.1454

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	124.700	C1	C2	N6	106.762
C1	O5	H9	108.418	C2	C1	O4	123.369
C2	C1	O5	111.748	C2	N6	H7	121.232
C2	N6	H8	115.906	O3	C2	N6	128.538
O4	C1	O5	124.882	H7	N6	H8	122.862

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.506
2	C	0.511
3	O	-0.426
4	O	-0.435
5	O	-0.487
6	N	-0.730
7	H	0.339
8	H	0.341
9	H	0.382

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

	x	y	z	Total
	2.159	1.124	0.000	2.434
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.423	-10.175	0.000
y	-10.175	-26.961	0.000
z	0.000	0.000	-33.067

Traceless
	x	y	z
x	-4.409	-10.175	0.000
y	-10.175	6.785	0.000
z	0.000	0.000	-2.375

Polar
3z²-r²	-4.751
x²-y²	-7.463
xy	-10.175
xz	0.000
yz	0.000

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

	x	y	z
x	6.135	-0.351	0.000
y	-0.351	5.552	0.000
z	0.000	0.000	1.670

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (H in)

Jump to S1C1

Energy calculated at LSDA/3-21G*

	hartrees
Energy at 0K	-354.691752
Energy at 298.15K	-354.697471
Nuclear repulsion energy	234.257668

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 LSDA/3-21G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3494	95.50
2	A'	3358	3298	74.13
3	A'	2758	2708	186.61
4	A'	1831	1798	201.39
5	A'	1772	1740	45.25
6	A'	1557	1529	138.71
7	A'	1437	1411	412.21
8	A'	1357	1333	176.79
9	A'	1190	1169	0.22
10	A'	1100	1080	13.67
11	A'	783	769	8.68
12	A'	636	624	4.10
13	A'	564	553	0.16
14	A'	425	417	23.84
15	A'	277	272	49.62
16	A"	965	948	122.13
17	A"	837	822	23.80
18	A"	781	767	156.85
19	A"	678	665	148.11
20	A"	446	438	3.87
21	A"	189	185	5.90

Unscaled Zero Point Vibrational Energy (zpe) 13248.4 cm^-1
Scaled (by 0.982) Zero Point Vibrational Energy (zpe) 13009.9 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 LSDA/3-21G*

A	B	C
0.18194	0.13487	0.07745

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

Geometric Data calculated at LSDA/3-21G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.031	-0.785
C2	0.000	0.736
O3	-1.129	1.284
O4	1.070	-1.439
O5	-1.233	-1.221
N6	1.218	1.256
H7	1.401	2.261
H8	1.976	0.553
H9	-1.763	-0.308

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5218	2.3722	1.2275	1.3369	2.3615	3.3403	2.3607	1.8567
C2	1.5218		1.2546	2.4243	2.3131	1.3246	2.0709	1.9844	2.0490
O3	2.3722	1.2546		3.5001	2.5074	2.3471	2.7120	3.1895	1.7136
O4	1.2275	2.4243	3.5001		2.3130	2.6994	3.7150	2.1884	3.0508
O5	1.3369	2.3131	2.5074	2.3130		3.4848	4.3661	3.6664	1.0563
N6	2.3615	1.3246	2.3471	2.6994	3.4848		1.0214	1.0337	3.3666
H7	3.3403	2.0709	2.7120	3.7150	4.3661	1.0214		1.8022	4.0757
H8	2.3607	1.9844	3.1895	2.1884	3.6664	1.0337	1.8022		3.8368
H9	1.8567	2.0490	1.7136	3.0508	1.0563	3.3666	4.0757	3.8368

picture of Oxamic acid state 1 conformation 2

More geometry information
Calculated Bond Angles

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	O3	117.068	C1	C2	N6	111.939
C1	O5	H9	101.117	C2	C1	O4	123.360
C2	C1	O5	107.854	C2	N6	H7	123.433
C2	N6	H8	114.022	O3	C2	N6	130.994
O4	C1	O5	128.787	H7	N6	H8	122.545

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/3-21G* Charges (e)

Number	Element	Mulliken
1	C	0.552
2	C	0.503
3	O	-0.454
4	O	-0.433
5	O	-0.508
6	N	-0.735
7	H	0.351
8	H	0.354
9	H	0.370

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

	x	y	z	Total
	1.921	3.266	0.000	3.789
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.652	6.509	0.000
y	6.509	-36.188	0.000
z	0.000	0.000	-33.030

Traceless
	x	y	z
x	3.957	6.509	0.000
y	6.509	-4.347	0.000
z	0.000	0.000	0.390

Polar
3z²-r²	0.779
x²-y²	5.536
xy	6.509
xz	0.000
yz	0.000

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

	x	y	z
x	6.573	0.194	0.000
y	0.194	4.906	0.000
z	0.000	0.000	1.639

<r²> (average value of r²) Å²

<r²>	136.872
(<r²>)^1/2	11.699

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

using model chemistry: LSDA/3-21G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

	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: LSDA/3-21G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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