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	-358.399028
Energy at 298.15K	-358.403834
Nuclear repulsion energy	229.422779

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'	3637	3609	59.37
2	A'	3589	3561	38.15
3	A'	3491	3464	39.10
4	A'	1750	1736	105.08
5	A'	1730	1716	339.78
6	A'	1547	1535	123.82
7	A'	1359	1348	7.18
8	A'	1271	1261	40.23
9	A'	1133	1125	271.94
10	A'	1056	1048	2.04
11	A'	738	732	6.21
12	A'	585	581	63.38
13	A'	503	500	0.61
14	A'	398	395	4.83
15	A'	260	258	14.00
16	A"	776	770	4.86
17	A"	670	665	122.30
18	A"	626	621	10.57
19	A"	410	407	8.95
20	A"	280	278	216.47
21	A"	67	66	0.97

Unscaled Zero Point Vibrational Energy (zpe) 12937.4 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 12837.7 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 BLYP/6-31G**

A	B	C
0.19039	0.11829	0.07296

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	0.759
C2	-0.054	-0.798
O3	-1.103	-1.439
O4	1.043	1.406
O5	-1.241	1.304
N6	1.212	-1.315
H7	1.337	-2.323
H8	2.012	-0.687
H9	-1.102	2.278

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5578	2.4597	1.2277	1.3553	2.4028	3.3596	2.4783	1.8765
C2	1.5578		1.2298	2.4619	2.4135	1.3682	2.0644	2.0693	3.2493
O3	2.4597	1.2298		3.5643	2.7465	2.3189	2.5953	3.2049	3.7173
O4	1.2277	2.4619	3.5643		2.2868	2.7268	3.7406	2.3069	2.3158
O5	1.3553	2.4135	2.7465	2.2868		3.5887	4.4496	3.8143	0.9842
N6	2.4028	1.3682	2.3189	2.7268	3.5887		1.0152	1.0169	4.2742
H7	3.3596	2.0644	2.5953	3.7406	4.4496	1.0152		1.7694	5.2075
H8	2.4783	2.0693	3.2049	2.3069	3.8143	1.0169	1.7694		4.3003
H9	1.8765	3.2493	3.7173	2.3158	0.9842	4.2742	5.2075	4.3003

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	123.438	C1	C2	N6	110.245
C1	O5	H9	105.564	C2	C1	O4	123.790
C2	C1	O5	111.700	C2	N6	H7	119.288
C2	N6	H8	119.635	O3	C2	N6	126.316
O4	C1	O5	124.509	H7	N6	H8	121.078

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	0.494
2	C	0.503
3	O	-0.453
4	O	-0.448
5	O	-0.411
6	N	-0.541
7	H	0.267
8	H	0.276
9	H	0.313

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

	x	y	z	Total
	2.121	0.618	0.000	2.209
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.327	7.718	0.008
y	7.718	-37.941	0.010
z	0.008	0.010	-32.988

Traceless
	x	y	z
x	11.138	7.718	0.008
y	7.718	-9.284	0.010
z	0.008	0.010	-1.854

Polar
3z²-r²	-3.708
x²-y²	13.614
xy	7.718
xz	0.008
yz	0.010

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>	144.402
(<r²>)^1/2	12.017

Conformer 2 (H in)

Jump to S1C1

Energy calculated at BLYP/6-31G**

	hartrees
Energy at 0K	-358.405808
Energy at 298.15K	-358.410894
Nuclear repulsion energy	231.058738

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'	3627	3599	66.77
2	A'	3484	3458	48.86
3	A'	3367	3342	121.44
4	A'	1786	1772	187.60
5	A'	1722	1708	220.86
6	A'	1550	1538	72.41
7	A'	1389	1379	264.92
8	A'	1305	1295	247.69
9	A'	1161	1152	16.13
10	A'	1064	1056	4.19
11	A'	764	758	9.07
12	A'	606	601	9.77
13	A'	522	518	1.23
14	A'	388	385	6.86
15	A'	264	262	41.69
16	A"	779	773	47.54
17	A"	745	739	46.15
18	A"	652	647	2.37
19	A"	439	435	96.93
20	A"	342	339	147.74
21	A"	119	118	3.51

Unscaled Zero Point Vibrational Energy (zpe) 13036.3 cm^-1
Scaled (by 0.9923) Zero Point Vibrational Energy (zpe) 12935.9 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
0.18546	0.12403	0.07432

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	0.015	-0.803
C2	0.000	0.754
O3	-1.087	1.356
O4	1.036	-1.475
O5	-1.241	-1.295
N6	1.239	1.300
H7	1.359	2.309
H8	2.042	0.675
H9	-1.818	-0.482

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5569	2.4238	1.2223	1.3487	2.4336	3.3899	2.5090	1.8608
C2	1.5569		1.2429	2.4577	2.3951	1.3541	2.0653	2.0437	2.1984
O3	2.4238	1.2429		3.5385	2.6548	2.3269	2.6255	3.2028	1.9778
O4	1.2223	2.4577	3.5385		2.2841	2.7828	3.7978	2.3739	3.0217
O5	1.3487	2.3951	2.6548	2.2841		3.5895	4.4438	3.8289	0.9965
N6	2.4336	1.3541	2.3269	2.7828	3.5895		1.0158	1.0180	3.5387
H7	3.3899	2.0653	2.6255	3.7978	4.4438	1.0158		1.7710	4.2289
H8	2.5090	2.0437	3.2028	2.3739	3.8289	1.0180	1.7710		4.0300
H9	1.8608	2.1984	1.9778	3.0217	0.9965	3.5387	4.2289	4.0300

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	119.510	C1	C2	N6	113.262
C1	O5	H9	103.999	C2	C1	O4	123.893
C2	C1	O5	110.833	C2	N6	H7	120.596
C2	N6	H8	118.299	O3	C2	N6	127.227
O4	C1	O5	125.273	H7	N6	H8	121.106

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.525
2	C	0.496
3	O	-0.493
4	O	-0.437
5	O	-0.437
6	N	-0.539
7	H	0.274
8	H	0.287
9	H	0.326

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

	x	y	z	Total
	1.564	2.622	0.000	3.054
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.966	6.979	0.000
y	6.979	-36.493	0.000
z	0.000	0.000	-32.944

Traceless
	x	y	z
x	4.753	6.979	0.000
y	6.979	-5.039	0.000
z	0.000	0.000	0.286

Polar
3z²-r²	0.571
x²-y²	6.528
xy	6.979
xz	0.000
yz	0.000

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

	x	y	z
x	7.282	0.136	0.000
y	0.136	5.879	0.000
z	0.000	0.000	2.501

<r²> (average value of r²) Å²

<r²>	141.782
(<r²>)^1/2	11.907

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)