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 PBEPBE/3-21G

	hartrees
Energy at 0K	-356.096651
Energy at 298.15K	-356.101890
Nuclear repulsion energy	228.745232

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3576	3543	61.12
2	A'	3421	3390	41.69
3	A'	3342	3311	15.72
4	A'	1732	1716	132.79
5	A'	1692	1677	133.79
6	A'	1572	1558	186.25
7	A'	1371	1358	8.17
8	A'	1282	1271	52.47
9	A'	1084	1075	193.21
10	A'	1073	1063	42.64
11	A'	719	713	4.11
12	A'	579	574	55.58
13	A'	516	511	3.44
14	A'	405	401	11.36
15	A'	252	250	13.35
16	A"	827	820	0.85
17	A"	673	667	297.82
18	A"	671	665	40.00
19	A"	600	594	100.61
20	A"	417	413	48.30
21	A"	118	117	6.04

Unscaled Zero Point Vibrational Energy (zpe) 12960.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12842.3 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 PBEPBE/3-21G

A	B	C
0.18561	0.12036	0.07301

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.743
C2	-0.056	-0.800
O3	-1.103	-1.471
O4	1.051	1.405
O5	-1.263	1.280
N6	1.231	-1.260
H7	1.424	-2.262
H8	1.985	-0.565
H9	-1.162	2.285

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5443	2.4739	1.2421	1.3725	2.3506	3.3250	2.3770	1.9310
C2	1.5443		1.2435	2.4676	2.4049	1.3666	2.0803	2.0546	3.2776
O3	2.4739	1.2435		3.5935	2.7558	2.3437	2.6484	3.2183	3.7570
O4	1.2421	2.4676	3.5935		2.3176	2.6705	3.6852	2.1800	2.3817
O5	1.3725	2.4049	2.7558	2.3176		3.5593	4.4457	3.7353	1.0104
N6	2.3506	1.3666	2.3437	2.6705	3.5593		1.0204	1.0250	4.2768
H7	3.3250	2.0803	2.6484	3.6852	4.4457	1.0204		1.7865	5.2308
H8	2.3770	2.0546	3.2183	2.1800	3.7353	1.0250	1.7865		4.2457
H9	1.9310	3.2776	3.7570	2.3817	1.0104	4.2768	5.2308	4.2457

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	124.744	C1	C2	N6	107.548
C1	O5	H9	107.283	C2	C1	O4	124.288
C2	C1	O5	110.941	C2	N6	H7	120.577
C2	N6	H8	117.714	O3	C2	N6	127.708
O4	C1	O5	124.772	H7	N6	H8	121.710

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.540
2	C	0.546
3	O	-0.449
4	O	-0.457
5	O	-0.488
6	N	-0.726
7	H	0.330
8	H	0.336
9	H	0.367

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

	x	y	z	Total
	2.205	0.911	0.000	2.386
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.207	-10.062	0.000
y	-10.062	-27.578	0.000
z	0.000	0.000	-33.129

Traceless
	x	y	z
x	-3.854	-10.062	0.000
y	-10.062	6.090	0.000
z	0.000	0.000	-2.236

Polar
3z²-r²	-4.473
x²-y²	-6.629
xy	-10.062
xz	0.000
yz	0.000

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

	x	y	z
x	6.303	-0.324	0.000
y	-0.324	5.736	0.000
z	0.000	0.000	1.687

<r²> (average value of r²) Å²

<r²>	144.169
(<r²>)^1/2	12.007

Conformer 2 (H in)

Jump to S1C1

Energy calculated at PBEPBE/3-21G

	hartrees
Energy at 0K	-356.106926
Energy at 298.15K	-356.112451
Nuclear repulsion energy	230.805893

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 PBEPBE/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3558	3526	69.99
2	A'	3407	3376	52.34
3	A'	2915	2888	132.47
4	A'	1769	1753	154.64
5	A'	1704	1689	97.69
6	A'	1578	1564	98.47
7	A'	1390	1378	284.86
8	A'	1323	1311	245.74
9	A'	1132	1122	8.45
10	A'	1084	1074	8.11
11	A'	742	736	9.26
12	A'	614	608	5.20
13	A'	542	537	0.39
14	A'	399	396	12.89
15	A'	266	263	48.94
16	A"	871	863	121.54
17	A"	812	805	0.34
18	A"	708	701	104.65
19	A"	647	641	216.96
20	A"	438	434	4.33
21	A"	169	167	6.18

Unscaled Zero Point Vibrational Energy (zpe) 13033.6 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12915.0 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 PBEPBE/3-21G

A	B	C
0.17964	0.12817	0.07480

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

Geometric Data calculated at PBEPBE/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.035	-0.797
C2	0.000	0.748
O3	-1.126	1.321
O4	1.071	-1.471
O5	-1.249	-1.260
N6	1.231	1.288
H7	1.383	2.298
H8	2.018	0.627
H9	-1.799	-0.377

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5453	2.4147	1.2368	1.3644	2.4039	3.3757	2.4416	1.8812
C2	1.5453		1.2634	2.4642	2.3649	1.3446	2.0773	2.0216	2.1225
O3	2.4147	1.2634		3.5529	2.5837	2.3579	2.6931	3.2198	1.8269
O4	1.2368	2.4642	3.5529		2.3298	2.7636	3.7817	2.3017	3.0719
O5	1.3644	2.3649	2.5837	2.3298		3.5559	4.4257	3.7727	1.0401
N6	2.4039	1.3446	2.3579	2.7636	3.5559		1.0211	1.0274	3.4584
H7	3.3757	2.0773	2.6931	3.7817	4.4257	1.0211		1.7872	4.1579
H8	2.4416	2.0216	3.2198	2.3017	3.7727	1.0274	1.7872		3.9474
H9	1.8812	2.1225	1.8269	3.0719	1.0401	3.4584	4.1579	3.9474

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	118.228	C1	C2	N6	112.393
C1	O5	H9	102.108	C2	C1	O4	124.314
C2	C1	O5	108.572	C2	N6	H7	122.229
C2	N6	H8	116.283	O3	C2	N6	129.378
O4	C1	O5	127.114	H7	N6	H8	121.487

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.584
2	C	0.534
3	O	-0.473
4	O	-0.453
5	O	-0.514
6	N	-0.733
7	H	0.340
8	H	0.348
9	H	0.367

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

	x	y	z	Total
	1.850	3.114	0.000	3.622
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.438	6.560	0.000
y	6.560	-36.444	0.000
z	0.000	0.000	-33.089

Traceless
	x	y	z
x	4.329	6.560	0.000
y	6.560	-4.681	0.000
z	0.000	0.000	0.352

Polar
3z²-r²	0.704
x²-y²	6.006
xy	6.560
xz	0.000
yz	0.000

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

	x	y	z
x	6.725	0.142	0.000
y	0.142	5.112	0.000
z	0.000	0.000	1.661

<r²> (average value of r²) Å²

<r²>	141.028
(<r²>)^1/2	11.876

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

using model chemistry: PBEPBE/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: PBEPBE/3-21G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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