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/6-31+G**

	hartrees
Energy at 0K	-358.114601
Energy at 298.15K	-358.119504
Nuclear repulsion energy	230.146541

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3656	3614	80.60
2	A'	3633	3592	62.70
3	A'	3506	3466	49.53
4	A'	1753	1733	132.44
5	A'	1738	1718	450.04
6	A'	1544	1526	116.16
7	A'	1368	1353	13.99
8	A'	1276	1262	61.71
9	A'	1142	1129	250.40
10	A'	1055	1043	2.98
11	A'	750	741	7.41
12	A'	586	579	65.01
13	A'	506	500	0.40
14	A'	399	395	4.56
15	A'	258	255	14.92
16	A"	792	783	6.84
17	A"	664	657	119.88
18	A"	622	615	13.89
19	A"	418	413	17.68
20	A"	343	339	202.02
21	A"	67	66	4.89

Unscaled Zero Point Vibrational Energy (zpe) 13037.2 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12888.6 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 PBEPBE/6-31+G**

A	B	C
0.19172	0.11909	0.07346

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.758
C2	-0.054	-0.792
O3	-1.107	-1.428
O4	1.047	1.397
O5	-1.229	1.304
N6	1.201	-1.319
H7	1.316	-2.328
H8	2.011	-0.701
H9	-1.098	2.278

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5514	2.4499	1.2264	1.3452	2.3991	3.3548	2.4843	1.8747
C2	1.5514		1.2291	2.4505	2.4032	1.3616	2.0581	2.0672	3.2425
O3	2.4499	1.2291		3.5517	2.7345	2.3106	2.5845	3.2009	3.7052
O4	1.2264	2.4505	3.5517		2.2784	2.7195	3.7341	2.3083	2.3190
O5	1.3452	2.4032	2.7345	2.2784		3.5759	4.4351	3.8103	0.9823
N6	2.3991	1.3616	2.3106	2.7195	3.5759		1.0158	1.0180	4.2685
H7	3.3548	2.0581	2.5845	3.7341	4.4351	1.0158		1.7690	5.1998
H8	2.4843	2.0672	3.2009	2.3083	3.8103	1.0180	1.7690		4.3054
H9	1.8747	3.2425	3.7052	2.3190	0.9823	4.2685	5.1998	4.3054

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	123.133	C1	C2	N6	110.723
C1	O5	H9	106.262	C2	C1	O4	123.384
C2	C1	O5	111.936	C2	N6	H7	119.209
C2	N6	H8	119.918	O3	C2	N6	126.144
O4	C1	O5	124.680	H7	N6	H8	120.873

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.369
2	C	0.412
3	O	-0.482
4	O	-0.459
5	O	-0.358
6	N	-0.511
7	H	0.331
8	H	0.331
9	H	0.368

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

	x	y	z	Total
	2.256	0.634	0.000	2.344
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	8.286	-0.095	0.000
y	-0.095	7.468	0.000
z	0.000	0.000	4.014

<r²> (average value of r²) Å²

<r²>	144.470
(<r²>)^1/2	12.020

Conformer 2 (H in)

Jump to S1C1

Energy calculated at PBEPBE/6-31+G**

	hartrees
Energy at 0K	-358.121172
Energy at 298.15K	-358.126312
Nuclear repulsion energy	231.695016

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/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3646	3604	86.14
2	A'	3500	3460	61.34
3	A'	3400	3361	151.36
4	A'	1792	1772	261.48
5	A'	1730	1710	285.40
6	A'	1548	1530	70.54
7	A'	1388	1373	173.13
8	A'	1305	1290	335.29
9	A'	1169	1156	4.09
10	A'	1061	1049	5.94
11	A'	774	765	9.58
12	A'	605	598	9.62
13	A'	523	517	1.76
14	A'	386	381	7.76
15	A'	256	253	44.06
16	A"	786	777	21.22
17	A"	756	747	79.59
18	A"	646	639	1.73
19	A"	450	445	141.21
20	A"	385	381	96.87
21	A"	116	115	7.48

Unscaled Zero Point Vibrational Energy (zpe) 13110.1 cm^-1
Scaled (by 0.9886) Zero Point Vibrational Energy (zpe) 12960.7 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/6-31+G**

A	B	C
0.18693	0.12453	0.07474

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

Geometric Data calculated at PBEPBE/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.016	-0.801
C2	0.000	0.750
O3	-1.089	1.346
O4	1.037	-1.469
O5	-1.230	-1.296
N6	1.229	1.305
H7	1.337	2.316
H8	2.043	0.693
H9	-1.819	-0.494

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5513	2.4144	1.2203	1.3407	2.4304	3.3849	2.5182	1.8606
C2	1.5513		1.2411	2.4493	2.3878	1.3483	2.0583	2.0440	2.2042
O3	2.4144	1.2411		3.5273	2.6460	2.3181	2.6121	3.1995	1.9797
O4	1.2203	2.4493	3.5273		2.2738	2.7802	3.7960	2.3839	3.0183
O5	1.3407	2.3878	2.6460	2.2738		3.5795	4.4310	3.8301	0.9955
N6	2.4304	1.3483	2.3181	2.7802	3.5795		1.0163	1.0189	3.5395
H7	3.3849	2.0583	2.6121	3.7960	4.4310	1.0163		1.7702	4.2254
H8	2.5182	2.0440	3.1995	2.3839	3.8301	1.0189	1.7702		4.0407
H9	1.8606	2.2042	1.9797	3.0183	0.9955	3.5395	4.2254	4.0407

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	119.263	C1	C2	N6	113.715
C1	O5	H9	104.615	C2	C1	O4	123.751
C2	C1	O5	111.103	C2	N6	H7	120.380
C2	N6	H8	118.759	O3	C2	N6	127.022
O4	C1	O5	125.146	H7	N6	H8	120.861

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.443
2	C	0.372
3	O	-0.528
4	O	-0.457
5	O	-0.362
6	N	-0.504
7	H	0.334
8	H	0.338
9	H	0.364

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

	x	y	z	Total
	1.639	2.756	0.000	3.207
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.088	7.554	0.000
y	7.554	-38.180	0.000
z	0.000	0.000	-34.382

Traceless
	x	y	z
x	5.192	7.554	0.000
y	7.554	-5.444	0.000
z	0.000	0.000	0.252

Polar
3z²-r²	0.504
x²-y²	7.091
xy	7.554
xz	0.000
yz	0.000

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

	x	y	z
x	8.427	0.003	0.000
y	0.003	7.041	0.000
z	0.000	0.000	3.962

<r²> (average value of r²) Å²

<r²>	142.041
(<r²>)^1/2	11.918

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

using model chemistry: PBEPBE/6-31+G**

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/6-31+G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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