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 HF/SDD

	hartrees
Energy at 0K	-356.439360
Energy at 298.15K	-356.444855
Nuclear repulsion energy	232.123904

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4026	3625	142.54
2	A'	3994	3596	102.67
3	A'	3841	3458	104.48
4	A'	1909	1719	17.84
5	A'	1863	1678	871.21
6	A'	1802	1622	134.48
7	A'	1552	1397	1.17
8	A'	1423	1282	165.95
9	A'	1243	1119	201.25
10	A'	1213	1093	141.03
11	A'	835	752	6.07
12	A'	646	582	108.44
13	A'	581	523	0.69
14	A'	445	401	7.48
15	A'	293	263	16.21
16	A"	911	820	1.48
17	A"	747	672	671.92
18	A"	661	595	39.04
19	A"	625	563	49.57
20	A"	466	420	19.23
21	A"	63	57	10.80

Unscaled Zero Point Vibrational Energy (zpe) 14569.2 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 13118.1 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 HF/SDD

A	B	C
0.19585	0.12049	0.07460

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.749
C2	-0.052	-0.780
O3	-1.106	-1.394
O4	1.052	1.358
O5	-1.201	1.328
N6	1.182	-1.334
H7	1.265	-2.325
H8	1.999	-0.767
H9	-1.191	2.285

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5303	2.4113	1.2154	1.3331	2.3956	3.3243	2.5083	1.9433
C2	1.5303		1.2194	2.4062	2.4010	1.3528	2.0299	2.0505	3.2698
O3	2.4113	1.2194		3.4966	2.7232	2.2889	2.5474	3.1671	3.6792
O4	1.2154	2.4062	3.4966		2.2532	2.6952	3.6889	2.3255	2.4271
O5	1.3331	2.4010	2.7232	2.2532		3.5731	4.4074	3.8240	0.9568
N6	2.3956	1.3528	2.2889	2.6952	3.5731		0.9941	0.9944	4.3278
H7	3.3243	2.0299	2.5474	3.6889	4.4074	0.9941		1.7226	5.2232
H8	2.5083	2.0505	3.1671	2.3255	3.8240	0.9944	1.7226		4.4139
H9	1.9433	3.2698	3.6792	2.4271	0.9568	4.3278	5.2232	4.4139

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	122.137	C1	C2	N6	112.235
C1	O5	H9	115.143	C2	C1	O4	121.988
C2	C1	O5	113.790	C2	N6	H7	118.957
C2	N6	H8	120.995	O3	C2	N6	125.628
O4	C1	O5	124.222	H7	N6	H8	120.048

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	0.448
2	C	0.410
3	O	-0.360
4	O	-0.401
5	O	-0.552
6	N	-0.818
7	H	0.402
8	H	0.421
9	H	0.450

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

	x	y	z	Total
	2.528	0.974	0.000	2.709
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.263	8.873	-0.001
y	8.873	-43.504	-0.002
z	-0.001	-0.002	-34.231

Traceless
	x	y	z
x	14.604	8.873	-0.001
y	8.873	-14.257	-0.002
z	-0.001	-0.002	-0.347

Polar
3z²-r²	-0.695
x²-y²	19.240
xy	8.873
xz	-0.001
yz	-0.002

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

	x	y	z
x	4.914	-0.035	0.000
y	-0.035	6.483	0.000
z	0.000	0.000	2.372

<r²> (average value of r²) Å²

<r²>	143.319
(<r²>)^1/2	11.972

Conformer 2 (H in)

Jump to S1C1

Energy calculated at HF/SDD

	hartrees
Energy at 0K	-356.444088
Energy at 298.15K	-356.449753
Nuclear repulsion energy	233.142956

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 HF/SDD

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3982	3585	220.47
2	A'	3981	3584	78.40
3	A'	3830	3449	118.36
4	A'	1956	1761	223.89
5	A'	1861	1675	653.37
6	A'	1801	1622	60.81
7	A'	1553	1398	17.80
8	A'	1375	1238	703.73
9	A'	1293	1164	6.94
10	A'	1223	1101	0.38
11	A'	854	769	14.48
12	A'	667	601	23.81
13	A'	594	535	3.72
14	A'	438	394	5.64
15	A'	291	262	45.38
16	A"	911	821	13.64
17	A"	782	704	555.06
18	A"	681	613	194.22
19	A"	665	599	3.91
20	A"	490	441	7.93
21	A"	112	101	15.00

Unscaled Zero Point Vibrational Energy (zpe) 14669.7 cm^-1
Scaled (by 0.9004) Zero Point Vibrational Energy (zpe) 13208.6 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 HF/SDD

A	B	C
0.19053	0.12520	0.07555

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

Geometric Data calculated at HF/SDD

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.014	-0.786
C2	0.000	0.749
O3	-1.088	1.324
O4	1.046	-1.413
O5	-1.202	-1.335
N6	1.211	1.321
H7	1.288	2.313
H8	2.032	0.759
H9	-1.929	-0.709

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5352	2.3805	1.2069	1.3346	2.4233	3.3505	2.5415	1.9452
C2	1.5352		1.2301	2.4020	2.4057	1.3393	2.0258	2.0325	2.4183
O3	2.3805	1.2301		3.4704	2.6611	2.2984	2.5729	3.1707	2.2004
O4	1.2069	2.4020	3.4704		2.2491	2.7398	3.7344	2.3861	3.0569
O5	1.3346	2.4057	2.6611	2.2491		3.5885	4.4165	3.8531	0.9591
N6	2.4233	1.3393	2.2984	2.7398	3.5885		0.9947	0.9956	3.7393
H7	3.3505	2.0258	2.5729	3.7344	4.4165	0.9947		1.7233	4.4138
H8	2.5415	2.0325	3.1707	2.3861	3.8531	0.9956	1.7233		4.2249
H9	1.9452	2.4183	2.2004	3.0569	0.9591	3.7393	4.4138	4.2249

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	118.401	C1	C2	N6	114.755
C1	O5	H9	115.014	C2	C1	O4	121.861
C2	C1	O5	113.732	C2	N6	H7	119.726
C2	N6	H8	120.314	O3	C2	N6	126.844
O4	C1	O5	124.408	H7	N6	H8	119.960

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/SDD Charges (e)

Number	Element	Mulliken
1	C	0.472
2	C	0.386
3	O	-0.435
4	O	-0.364
5	O	-0.570
6	N	-0.792
7	H	0.404
8	H	0.427
9	H	0.472

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

	x	y	z	Total
	1.497	2.951	0.000	3.309
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.925	8.862	0.000
y	8.862	-41.219	0.000
z	0.000	0.000	-34.171

Traceless
	x	y	z
x	5.770	8.862	0.000
y	8.862	-8.171	0.000
z	0.000	0.000	2.401

Polar
3z²-r²	4.801
x²-y²	9.294
xy	8.862
xz	0.000
yz	0.000

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

	x	y	z
x	6.677	-0.507	0.000
y	-0.507	4.624	0.000
z	0.000	0.000	2.359

<r²> (average value of r²) Å²

<r²>	141.869
(<r²>)^1/2	11.911

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

using model chemistry: HF/SDD

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: HF/SDD

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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