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	-358.387232
Energy at 298.15K	-358.391989
HF Energy	-358.387232
Nuclear repulsion energy	229.333815

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'	3613	3583	53.99
2	A'	3518	3490	34.67
3	A'	3481	3453	39.30
4	A'	1751	1737	94.60
5	A'	1731	1717	350.41
6	A'	1564	1551	121.90
7	A'	1363	1352	4.06
8	A'	1278	1267	37.85
9	A'	1139	1130	277.18
10	A'	1061	1053	2.50
11	A'	738	732	5.91
12	A'	586	581	63.42
13	A'	503	499	0.64
14	A'	398	394	4.60
15	A'	259	257	13.86
16	A"	778	772	5.09
17	A"	677	671	126.65
18	A"	629	624	8.23
19	A"	410	407	6.83
20	A"	256	254	234.11
21	A"	63	63	0.14

Unscaled Zero Point Vibrational Energy (zpe) 12898.0 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 12793.6 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 BLYP/6-31G*

A	B	C
0.19029	0.11823	0.07292

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	0.767
C2	-0.057	-0.797
O3	-1.105	-1.432
O4	1.045	1.402
O5	-1.233	1.303
N6	1.208	-1.321
H7	1.326	-2.330
H8	2.022	-0.710
H9	-1.127	2.279

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5653	2.4609	1.2235	1.3449	2.4120	3.3691	2.5037	1.8861
C2	1.5653		1.2254	2.4605	2.4079	1.3688	2.0644	2.0799	3.2575
O3	2.4609	1.2254		3.5579	2.7386	2.3156	2.5916	3.2084	3.7115
O4	1.2235	2.4605	3.5579		2.2808	2.7280	3.7432	2.3274	2.3427
O5	1.3449	2.4079	2.7386	2.2808		3.5841	4.4445	3.8273	0.9816
N6	2.4120	1.3688	2.3156	2.7280	3.5841		1.0164	1.0168	4.2910
H7	3.3691	2.0644	2.5916	3.7432	4.4445	1.0164		1.7626	5.2216
H8	2.5037	2.0799	3.2084	2.3274	3.8273	1.0168	1.7626		4.3418
H9	1.8861	3.2575	3.7115	2.3427	0.9816	4.2910	5.2216	4.3418

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	123.272	C1	C2	N6	110.404
C1	O5	H9	107.302	C2	C1	O4	123.369
C2	C1	O5	111.440	C2	N6	H7	119.151
C2	N6	H8	120.640	O3	C2	N6	126.325
O4	C1	O5	125.191	H7	N6	H8	120.209

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	0.486
2	C	0.517
3	O	-0.453
4	O	-0.445
5	O	-0.490
6	N	-0.679
7	H	0.329
8	H	0.341
9	H	0.394

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

	x	y	z	Total
	2.150	0.615	0.000	2.236
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.169	-9.848	0.000
y	-9.848	-28.069	0.000
z	0.000	0.000	-33.063

Traceless
	x	y	z
x	-3.603	-9.848	0.000
y	-9.848	5.547	0.000
z	0.000	0.000	-1.944

Polar
3z²-r²	-3.887
x²-y²	-6.100
xy	-9.848
xz	0.000
yz	0.000

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

	x	y	z
x	6.909	-0.299	0.000
y	-0.299	6.415	0.000
z	0.000	0.000	2.486

<r²> (average value of r²) Å²

<r²>	144.487
(<r²>)^1/2	12.020

Conformer 2 (H in)

Jump to S1C1

Energy calculated at BLYP/6-31G*

	hartrees
Energy at 0K	-358.393940
Energy at 298.15K	-358.398994
HF Energy	-358.393940
Nuclear repulsion energy	230.905708

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'	3603	3574	61.14
2	A'	3475	3447	48.22
3	A'	3306	3279	114.88
4	A'	1786	1772	186.03
5	A'	1723	1709	219.23
6	A'	1566	1554	69.36
7	A'	1403	1391	290.01
8	A'	1313	1303	226.93
9	A'	1161	1151	21.47
10	A'	1069	1060	3.67
11	A'	763	757	9.06
12	A'	606	601	9.87
13	A'	522	518	1.27
14	A'	391	388	7.36
15	A'	266	263	39.41
16	A"	783	776	52.05
17	A"	746	740	44.41
18	A"	653	648	2.67
19	A"	437	434	85.19
20	A"	324	322	175.02
21	A"	118	117	2.58

Unscaled Zero Point Vibrational Energy (zpe) 13006.5 cm^-1
Scaled (by 0.9919) Zero Point Vibrational Energy (zpe) 12901.2 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 BLYP/6-31G*

A	B	C
0.18539	0.12379	0.07423

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	0.005	-0.808
C2	0.000	0.759
O3	-1.070	1.378
O4	1.018	-1.483
O5	-1.242	-1.296
N6	1.248	1.292
H7	1.373	2.301
H8	2.058	0.675
H9	-1.846	-0.515

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5664	2.4357	1.2177	1.3398	2.4397	3.3961	2.5323	1.8736
C2	1.5664		1.2364	2.4622	2.4016	1.3573	2.0646	2.0596	2.2425
O3	2.4357	1.2364		3.5421	2.6800	2.3201	2.6115	3.2060	2.0456
O4	1.2177	2.4622	3.5421		2.2683	2.7841	3.8005	2.3956	3.0229
O5	1.3398	2.4016	2.6800	2.2683		3.5919	4.4476	3.8444	0.9872
N6	2.4397	1.3573	2.3201	2.7841	3.5919		1.0170	1.0175	3.5827
H7	3.3961	2.0646	2.6115	3.8005	4.4476	1.0170		1.7642	4.2764
H8	2.5323	2.0596	3.2060	2.3956	3.8444	1.0175	1.7642		4.0808
H9	1.8736	2.2425	2.0456	3.0229	0.9872	3.5827	4.2764	4.0808

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	120.238	C1	C2	N6	112.927
C1	O5	H9	106.257	C2	C1	O4	123.874
C2	C1	O5	111.218	C2	N6	H7	120.142
C2	N6	H8	119.602	O3	C2	N6	126.836
O4	C1	O5	124.908	H7	N6	H8	120.256

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.522
2	C	0.505
3	O	-0.492
4	O	-0.436
5	O	-0.520
6	N	-0.676
7	H	0.336
8	H	0.351
9	H	0.410

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

	x	y	z	Total
	1.577	2.649	0.000	3.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.920	6.956	0.000
y	6.956	-36.549	0.000
z	0.000	0.000	-33.021

Traceless
	x	y	z
x	4.865	6.956	0.000
y	6.956	-5.079	0.000
z	0.000	0.000	0.214

Polar
3z²-r²	0.429
x²-y²	6.629
xy	6.956
xz	0.000
yz	0.000

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

	x	y	z
x	7.261	0.138	0.000
y	0.138	5.862	0.000
z	0.000	0.000	2.474

<r²> (average value of r²) Å²

<r²>	141.977
(<r²>)^1/2	11.915

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)