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 B3LYP/STO-3G

	hartrees
Energy at 0K	-353.582297
Energy at 298.15K	-353.586553
Nuclear repulsion energy	223.120904

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A	3817	3407	13.21
2	A	3677	3282	14.50
3	A	3593	3206	12.51
4	A	1864	1664	20.26
5	A	1820	1624	94.41
6	A	1674	1494	49.77
7	A	1477	1318	7.46
8	A	1307	1166	30.59
9	A	1197	1069	133.11
10	A	1111	991	15.83
11	A	748	668	1.00
12	A	713	636	0.38
13	A	632	564	102.00
14	A	584	521	64.39
15	A	548	489	135.27
16	A	499	445	6.22
17	A	462	413	112.06
18	A	350	312	20.89
19	A	329	293	13.85
20	A	155	138	12.97
21	A	84	75	2.47

Unscaled Zero Point Vibrational Energy (zpe) 13320.0 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 11886.8 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 B3LYP/STO-3G

A	B	C
0.17836	0.11234	0.06940

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C₁

Cartesians (Å)

Atom	x (Å)	y (Å)	z (Å)
C1	-0.751	0.155	-0.006
C2	0.790	-0.245	-0.007
O3	1.259	-1.405	-0.089
O4	-1.174	1.335	-0.099
O5	-1.582	-0.986	0.083
N6	1.539	0.968	0.166
H7	2.515	0.969	-0.207
H8	0.976	1.811	-0.100
H9	-2.526	-0.573	0.059

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5926	2.5459	1.2566	1.4146	2.4359	3.3721	2.3942	1.9198
C2	1.5926		1.2533	2.5230	2.4872	1.4358	2.1189	2.0667	3.3333
O3	2.5459	1.2533		3.6644	2.8773	2.4023	2.6882	3.2282	3.8785
O4	1.2566	2.5230	3.6644		2.3633	2.7510	3.7094	2.2023	2.3434
O5	1.4146	2.4872	2.8773	2.3633		3.6831	4.5492	3.7947	1.0306
N6	2.4359	1.4358	2.4023	2.7510	3.6831		1.0449	1.0485	4.3487
H7	3.3721	2.1189	2.6882	3.7094	4.5492	1.0449		1.7580	5.2787
H8	2.3942	2.0667	3.2282	2.2023	3.7947	1.0485	1.7580		4.2394
H9	1.9198	3.3333	3.8785	2.3434	1.0306	4.3487	5.2787	4.2394

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	126.500	C1	C2	N6	106.981
C1	O5	H9	102.325	C2	C1	O4	124.202
C2	C1	O5	111.460	C2	N6	H7	116.439
C2	N6	H8	111.640	O3	C2	N6	126.458
O4	C1	O5	124.323	H7	N6	H8	114.228

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.187
2	C	0.196
3	O	-0.197
4	O	-0.220
5	O	-0.201
6	N	-0.375
7	H	0.200
8	H	0.206
9	H	0.205

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

	x	y	z	Total
	-0.520	1.628	-0.844	1.906
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.150	4.649	-1.888
y	4.649	-34.179	-1.125
z	-1.888	-1.125	-29.889

Traceless
	x	y	z
x	7.883	4.649	-1.888
y	4.649	-7.159	-1.125
z	-1.888	-1.125	-0.725

Polar
3z²-r²	-1.449
x²-y²	10.028
xy	4.649
xz	-1.888
yz	-1.125

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

	x	y	z
x	4.556	0.158	-0.080
y	0.158	4.569	0.004
z	-0.080	0.004	0.860

<r²> (average value of r²) Å²

<r²>	149.355
(<r²>)^1/2	12.221

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3LYP/STO-3G

	hartrees
Energy at 0K	-353.593208
Energy at 298.15K	-353.597586
Nuclear repulsion energy	226.292946

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 B3LYP/STO-3G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3900	3480	24.44
2	A'	3688	3291	59.12
3	A'	2947	2630	279.67
4	A'	1954	1744	100.55
5	A'	1851	1652	19.83
6	A'	1699	1516	371.49
7	A'	1661	1482	51.88
8	A'	1374	1226	78.75
9	A'	1154	1029	9.95
10	A'	1083	966	6.81
11	A'	751	670	5.32
12	A'	630	563	7.96
13	A'	540	482	28.82
14	A'	495	442	21.51
15	A'	210	187	11.67
16	A"	1136	1014	58.83
17	A"	713	637	0.91
18	A"	588	525	0.87
19	A"	377	336	6.69
20	A"	167	149	48.96
21	A"	49	44	220.54

Unscaled Zero Point Vibrational Energy (zpe) 13482.9 cm^-1
Scaled (by 0.8924) Zero Point Vibrational Energy (zpe) 12032.2 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 B3LYP/STO-3G

A	B	C
0.17619	0.11932	0.07114

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

Geometric Data calculated at B3LYP/STO-3G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.098	-0.857
C2	0.000	0.750
O3	-1.205	1.181
O4	1.140	-1.553
O5	-1.229	-1.268
N6	1.168	1.499
H7	1.169	2.538
H8	2.080	1.002
H9	-1.654	-0.274

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.6106	2.4195	1.2528	1.3893	2.5874	3.5598	2.7173	1.8470
C2	1.6106		1.2800	2.5700	2.3633	1.3869	2.1357	2.0951	1.9457
O3	2.4195	1.2800		3.6022	2.4496	2.3941	2.7346	3.2901	1.5228
O4	1.2528	2.5700	3.6022		2.3860	3.0518	4.0907	2.7223	3.0731
O5	1.3893	2.3633	2.4496	2.3860		3.6607	4.4985	4.0128	1.0816
N6	2.5874	1.3869	2.3941	3.0518	3.6607		1.0389	1.0388	3.3325
H7	3.5598	2.1357	2.7346	4.0907	4.4985	1.0389		1.7855	3.9845
H8	2.7173	2.0951	3.2901	2.7223	4.0128	1.0388	1.7855		3.9462
H9	1.8470	1.9457	1.5228	3.0731	1.0816	3.3325	3.9845	3.9462

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	113.162	C1	C2	N6	119.164
C1	O5	H9	95.949	C2	C1	O4	127.228
C2	C1	O5	103.716	C2	N6	H7	122.737
C2	N6	H8	118.769	O3	C2	N6	127.673
O4	C1	O5	129.056	H7	N6	H8	118.495

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/STO-3G Charges (e)

Number	Element	Mulliken
1	C	0.182
2	C	0.194
3	O	-0.222
4	O	-0.218
5	O	-0.236
6	N	-0.369
7	H	0.227
8	H	0.235
9	H	0.207

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

	x	y	z	Total
	1.698	3.389	0.000	3.791
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.226	4.902	0.000
y	4.902	-31.147	0.000
z	0.000	0.000	-29.765

Traceless
	x	y	z
x	1.230	4.902	0.000
y	4.902	-1.652	0.000
z	0.000	0.000	0.422

Polar
3z²-r²	0.844
x²-y²	1.921
xy	4.902
xz	0.000
yz	0.000

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

	x	y	z
x	5.004	0.030	0.000
y	0.030	4.039	0.000
z	0.000	0.000	0.747

<r²> (average value of r²) Å²

<r²>	145.252
(<r²>)^1/2	12.052

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

using model chemistry: B3LYP/STO-3G

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: B3LYP/STO-3G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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