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 wB97X-D/6-31G*

	hartrees
Energy at 0K	-358.345445
Energy at 298.15K	-358.350507
HF Energy	-358.345445
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3782	3587	98.36
2	A'	3781	3586	64.39
3	A'	3647	3459	67.57
4	A'	1892	1794	30.32
5	A'	1872	1775	561.77
6	A'	1648	1563	134.43
7	A'	1471	1395	23.37
8	A'	1353	1284	70.85
9	A'	1231	1168	284.08
10	A'	1126	1068	2.65
11	A'	795	754	10.18
12	A'	619	588	76.68
13	A'	536	509	0.42
14	A'	427	405	5.01
15	A'	278	264	14.53
16	A"	828	786	4.86
17	A"	691	656	156.86
18	A"	641	608	19.59
19	A"	441	418	25.79
20	A"	329	312	250.67
21	A"	67	64	2.24

Unscaled Zero Point Vibrational Energy (zpe) 13727.0 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 13020.1 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 wB97X-D/6-31G*

A	B	C
0.19620	0.12128	0.07495

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.751
C2	-0.054	-0.787
O3	-1.097	-1.406
O4	1.033	1.380
O5	-1.210	1.301
N6	1.187	-1.317
H7	1.295	-2.319
H8	1.994	-0.713
H9	-1.077	2.264

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5390	2.4198	1.2091	1.3294	2.3850	3.3322	2.4737	1.8569
C2	1.5390		1.2121	2.4245	2.3867	1.3500	2.0416	2.0497	3.2176
O3	2.4198	1.2121		3.5066	2.7096	2.2851	2.5597	3.1672	3.6700
O4	1.2091	2.4245	3.5066		2.2442	2.7021	3.7088	2.3034	2.2870
O5	1.3294	2.3867	2.7096	2.2442		3.5502	4.4026	3.7847	0.9719
N6	2.3850	1.3500	2.2851	2.7021	3.5502		1.0075	1.0084	4.2369
H7	3.3322	2.0416	2.5597	3.7088	4.4026	1.0075		1.7519	5.1604
H8	2.4737	2.0497	3.1672	2.3034	3.7847	1.0084	1.7519		4.2768
H9	1.8569	3.2176	3.6700	2.2870	0.9719	4.2369	5.1604	4.2768

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	122.741	C1	C2	N6	111.115
C1	O5	H9	106.553	C2	C1	O4	123.378
C2	C1	O5	112.416	C2	N6	H7	119.284
C2	N6	H8	120.020	O3	C2	N6	126.144
O4	C1	O5	124.205	H7	N6	H8	120.696

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.542
2	C	0.557
3	O	-0.483
4	O	-0.480
5	O	-0.550
6	N	-0.790
7	H	0.376
8	H	0.389
9	H	0.438

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

	x	y	z	Total
	2.189	0.714	0.000	2.302
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.456	-10.179	0.000
y	-10.179	-27.589	0.000
z	0.000	0.000	-32.955

Traceless
	x	y	z
x	-4.184	-10.179	0.000
y	-10.179	6.116	0.000
z	0.000	0.000	-1.933

Polar
3z²-r²	-3.865
x²-y²	-6.867
xy	-10.179
xz	0.000
yz	0.000

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

	x	y	z
x	6.457	-0.099	0.000
y	-0.099	5.677	0.000
z	0.000	0.000	2.463

<r²> (average value of r²) Å²

<r²>	141.120
(<r²>)^1/2	11.879

Conformer 2 (H in)

Jump to S1C1

Energy calculated at wB97X-D/6-31G*

	hartrees
Energy at 0K	-358.351829
Energy at 298.15K	-358.357109
HF Energy	-358.351829
Nuclear repulsion energy

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 wB97X-D/6-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3769	3575	90.85
2	A'	3637	3449	83.86
3	A'	3615	3429	135.53
4	A'	1928	1828	223.62
5	A'	1857	1762	322.83
6	A'	1634	1549	78.33
7	A'	1491	1414	258.06
8	A'	1383	1312	358.81
9	A'	1255	1190	4.17
10	A'	1114	1057	5.91
11	A'	819	777	9.47
12	A'	636	604	13.47
13	A'	551	523	2.13
14	A'	410	389	9.57
15	A'	268	254	40.16
16	A"	814	772	6.45
17	A"	759	720	115.01
18	A"	670	635	2.25
19	A"	478	453	177.95
20	A"	382	363	134.09
21	A"	118	112	5.10

Unscaled Zero Point Vibrational Energy (zpe) 13792.9 cm^-1
Scaled (by 0.9485) Zero Point Vibrational Energy (zpe) 13082.6 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 wB97X-D/6-31G*

A	B	C
0.19099	0.12683	0.07622

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

Geometric Data calculated at wB97X-D/6-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.010	-0.793
C2	0.000	0.745
O3	-1.073	1.332
O4	1.021	-1.447
O5	-1.218	-1.287
N6	1.221	1.290
H7	1.332	2.292
H8	2.027	0.681
H9	-1.810	-0.505

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5377	2.3853	1.2041	1.3244	2.4088	3.3553	2.4978	1.8435
C2	1.5377		1.2233	2.4181	2.3691	1.3374	2.0408	2.0282	2.1999
O3	2.3853	1.2233		3.4800	2.6232	2.2949	2.5889	3.1679	1.9796
O4	1.2041	2.4181	3.4800		2.2455	2.7437	3.7512	2.3535	2.9844
O5	1.3244	2.3691	2.6232	2.2455		3.5483	4.3940	3.7955	0.9809
N6	2.4088	1.3374	2.2949	2.7437	3.5483		1.0080	1.0098	3.5230
H7	3.3553	2.0408	2.5889	3.7512	4.3940	1.0080		1.7544	4.2061
H8	2.4978	2.0282	3.1679	2.3535	3.7955	1.0098	1.7544		4.0166
H9	1.8435	2.1999	1.9796	2.9844	0.9809	3.5230	4.2061	4.0166

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	119.086	C1	C2	N6	113.643
C1	O5	H9	105.220	C2	C1	O4	123.290
C2	C1	O5	111.518	C2	N6	H7	120.306
C2	N6	H8	118.901	O3	C2	N6	127.271
O4	C1	O5	125.192	H7	N6	H8	120.793

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/6-31G* Charges (e)

Number	Element	Mulliken
1	C	0.580
2	C	0.541
3	O	-0.530
4	O	-0.467
5	O	-0.578
6	N	-0.783
7	H	0.382
8	H	0.398
9	H	0.458

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

	x	y	z	Total
	1.506	2.651	0.000	3.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.687	7.216	0.000
y	7.216	-36.818	0.000
z	0.000	0.000	-32.916

Traceless
	x	y	z
x	5.180	7.216	0.000
y	7.216	-5.516	0.000
z	0.000	0.000	0.336

Polar
3z²-r²	0.673
x²-y²	7.130
xy	7.216
xz	0.000
yz	0.000

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

	x	y	z
x	6.766	-0.028	0.000
y	-0.028	5.268	0.000
z	0.000	0.000	2.452

<r²> (average value of r²) Å²

<r²>	138.878
(<r²>)^1/2	11.785

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

using model chemistry: wB97X-D/6-31G*

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: wB97X-D/6-31G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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