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 BLYP/6-31G

	hartrees
Energy at 0K	-358.279931
Energy at 298.15K	-358.285052
Nuclear repulsion energy	227.348180

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3634	3606	46.52
2	A'	3489	3462	40.42
3	A'	3436	3410	24.27
4	A'	1670	1657	130.18
5	A'	1634	1622	221.18
6	A'	1588	1576	144.71
7	A'	1361	1350	0.43
8	A'	1287	1277	62.28
9	A'	1086	1078	180.73
10	A'	1068	1060	81.56
11	A'	731	725	1.52
12	A'	584	579	62.41
13	A'	509	505	2.07
14	A'	404	401	7.35
15	A'	262	260	13.89
16	A"	775	769	3.05
17	A"	663	658	334.59
18	A"	623	618	21.23
19	A"	609	604	141.49
20	A"	402	399	19.36
21	A"	83	82	8.02

Unscaled Zero Point Vibrational Energy (zpe) 12948.8 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 12850.4 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 BLYP/6-31G

A	B	C
0.18595	0.11719	0.07188

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.749
C2	-0.047	-0.791
O3	-1.113	-1.453
O4	1.061	1.413
O5	-1.257	1.314
N6	1.221	-1.317
H7	1.341	-2.326
H8	2.031	-0.701
H9	-1.168	2.306

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5407	2.4681	1.2518	1.3782	2.4007	3.3553	2.4957	1.9459
C2	1.5407		1.2552	2.4668	2.4276	1.3735	2.0701	2.0803	3.2931
O3	2.4681	1.2552		3.5979	2.7712	2.3383	2.6048	3.2331	3.7598
O4	1.2518	2.4668	3.5979		2.3208	2.7352	3.7496	2.3256	2.4014
O5	1.3782	2.4276	2.7712	2.3208		3.6149	4.4724	3.8565	0.9960
N6	2.4007	1.3735	2.3383	2.7352	3.6149		1.0158	1.0180	4.3401
H7	3.3553	2.0701	2.6048	3.7496	4.4724	1.0158		1.7658	5.2680
H8	2.4957	2.0803	3.2331	2.3256	3.8565	1.0180	1.7658		4.3902
H9	1.9459	3.2931	3.7598	2.4014	0.9960	4.3401	5.2680	4.3902

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	123.631	C1	C2	N6	110.802
C1	O5	H9	109.033	C2	C1	O4	123.769
C2	C1	O5	112.429	C2	N6	H7	119.336
C2	N6	H8	120.154	O3	C2	N6	125.566
O4	C1	O5	123.802	H7	N6	H8	120.510

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.389
2	C	0.455
3	O	-0.380
4	O	-0.379
5	O	-0.464
6	N	-0.648
7	H	0.321
8	H	0.332
9	H	0.374

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

	x	y	z	Total
	2.392	0.718	0.000	2.497
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.050	-8.305	0.003
y	-8.305	-39.833	-0.005
z	0.003	-0.005	-33.508

Traceless
	x	y	z
x	12.620	-8.305	0.003
y	-8.305	-11.054	-0.005
z	0.003	-0.005	-1.567

Polar
3z²-r²	-3.133
x²-y²	15.782
xy	-8.305
xz	0.003
yz	-0.005

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	146.766
(<r²>)^1/2	12.115

Conformer 2 (H in)

Jump to S1C1

Energy calculated at BLYP/6-31G

	hartrees
Energy at 0K	-358.286029
Energy at 298.15K	-358.291320
Nuclear repulsion energy	228.757623

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 BLYP/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3595	52.55
2	A'	3483	3456	50.80
3	A'	3243	3218	69.75
4	A'	1704	1691	130.34
5	A'	1660	1647	252.71
6	A'	1588	1575	28.19
7	A'	1365	1355	32.78
8	A'	1274	1264	461.77
9	A'	1129	1120	21.63
10	A'	1076	1068	2.74
11	A'	749	743	13.62
12	A'	598	594	7.87
13	A'	526	522	0.90
14	A'	394	391	6.79
15	A'	262	260	43.34
16	A"	762	756	106.65
17	A"	732	727	52.84
18	A"	653	648	285.51
19	A"	640	635	51.98
20	A"	412	408	0.40
21	A"	127	126	10.27

Unscaled Zero Point Vibrational Energy (zpe) 12997.7 cm^-1
Scaled (by 0.9924) Zero Point Vibrational Energy (zpe) 12898.9 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 BLYP/6-31G

A	B	C
0.18102	0.12253	0.07307

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

Geometric Data calculated at BLYP/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.030	-0.794
C2	0.000	0.750
O3	-1.120	1.348
O4	1.073	-1.471
O5	-1.238	-1.323
N6	1.228	1.329
H7	1.321	2.341
H8	2.057	0.735
H9	-1.881	-0.547

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5439	2.4311	1.2437	1.3744	2.4371	3.3899	2.5385	1.9271
C2	1.5439		1.2695	2.4670	2.4143	1.3578	2.0679	2.0568	2.2846
O3	2.4311	1.2695		3.5720	2.6735	2.3480	2.6348	3.2350	2.0423
O4	1.2437	2.4670	3.5720		2.3161	2.8043	3.8203	2.4160	3.0954
O5	1.3744	2.4143	2.6735	2.3161		3.6212	4.4689	3.8848	1.0074
N6	2.4371	1.3578	2.3480	2.8043	3.6212		1.0165	1.0190	3.6310
H7	3.3899	2.0679	2.6348	3.8203	4.4689	1.0165		1.7661	4.3117
H8	2.5385	2.0568	3.2350	2.4160	3.8848	1.0190	1.7661		4.1411
H9	1.9271	2.2846	2.0423	3.0954	1.0074	3.6310	4.3117	4.1411

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	119.245	C1	C2	N6	114.100
C1	O5	H9	107.004	C2	C1	O4	124.144
C2	C1	O5	111.510	C2	N6	H7	120.458
C2	N6	H8	119.165	O3	C2	N6	126.655
O4	C1	O5	124.346	H7	N6	H8	120.377

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.439
2	C	0.420
3	O	-0.425
4	O	-0.364
5	O	-0.487
6	N	-0.638
7	H	0.329
8	H	0.341
9	H	0.384

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

	x	y	z	Total
	1.688	3.022	0.000	3.461
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.627	7.569	0.000
y	7.569	-38.193	0.000
z	0.000	0.000	-33.467

Traceless
	x	y	z
x	5.204	7.569	0.000
y	7.569	-6.146	0.000
z	0.000	0.000	0.943

Polar
3z²-r²	1.886
x²-y²	7.567
xy	7.569
xz	0.000
yz	0.000

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

	x	y	z
x	7.490	0.041	0.000
y	0.041	5.641	0.000
z	0.000	0.000	2.057

<r²> (average value of r²) Å²

<r²>	144.570
(<r²>)^1/2	12.024

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

using model chemistry: BLYP/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: BLYP/6-31G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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