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 B3PW91/6-311G*

	hartrees
Energy at 0K	-358.416925
Energy at 298.15K	-358.422045
Nuclear repulsion energy	232.850084

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3755	3615	66.45
2	A'	3750	3610	51.15
3	A'	3619	3484	51.42
4	A'	1845	1776	72.16
5	A'	1825	1757	547.34
6	A'	1636	1575	131.09
7	A'	1433	1380	11.63
8	A'	1333	1283	50.59
9	A'	1212	1167	313.41
10	A'	1109	1068	1.99
11	A'	784	754	10.59
12	A'	616	593	75.11
13	A'	531	511	0.44
14	A'	416	401	4.29
15	A'	269	259	14.59
16	A"	846	814	5.19
17	A"	705	679	164.63
18	A"	648	624	11.41
19	A"	446	430	36.10
20	A"	365	351	222.44
21	A"	73	70	4.13

Unscaled Zero Point Vibrational Energy (zpe) 13608.5 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 13100.9 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 B3PW91/6-311G*

A	B	C
0.19673	0.12143	0.07509

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.752
C2	-0.057	-0.789
O3	-1.094	-1.410
O4	1.032	1.377
O5	-1.211	1.297
N6	1.189	-1.307
H7	1.309	-2.305
H8	1.990	-0.698
H9	-1.093	2.258

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5421	2.4227	1.2063	1.3278	2.3780	3.3261	2.4625	1.8608
C2	1.5421		1.2082	2.4245	2.3833	1.3502	2.0415	2.0498	3.2181
O3	2.4227	1.2082		3.5049	2.7087	2.2857	2.5649	3.1654	3.6675
O4	1.2063	2.4245	3.5049		2.2441	2.6889	3.6931	2.2859	2.3001
O5	1.3278	2.3833	2.7087	2.2441		3.5413	4.3962	3.7718	0.9686
N6	2.3780	1.3502	2.2857	2.6889	3.5413		1.0055	1.0062	4.2331
H7	3.3261	2.0415	2.5649	3.6931	4.3962	1.0055		1.7457	5.1572
H8	2.4625	2.0498	3.1654	2.2859	3.7718	1.0062	1.7457		4.2715
H9	1.8608	3.2181	3.6675	2.3001	0.9686	4.2331	5.1572	4.2715

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	123.044	C1	C2	N6	110.432
C1	O5	H9	107.221	C2	C1	O4	123.349
C2	C1	O5	112.076	C2	N6	H7	119.418
C2	N6	H8	120.181	O3	C2	N6	126.524
O4	C1	O5	124.574	H7	N6	H8	120.401

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.371
2	C	0.408
3	O	-0.337
4	O	-0.347
5	O	-0.474
6	N	-0.796
7	H	0.374
8	H	0.390
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
	2.239	0.723	0.000	2.353
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.965	7.937	0.006
y	7.937	-38.805	0.002
z	0.006	0.002	-33.348

Traceless
	x	y	z
x	12.111	7.937	0.006
y	7.937	-10.148	0.002
z	0.006	0.002	-1.963

Polar
3z²-r²	-3.927
x²-y²	14.839
xy	7.937
xz	0.006
yz	0.002

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>	141.131
(<r²>)^1/2	11.880

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3PW91/6-311G*

	hartrees
Energy at 0K	-358.422918
Energy at 298.15K	-358.428271
Nuclear repulsion energy	234.344427

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 B3PW91/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3745	3605	71.22
2	A'	3611	3477	62.70
3	A'	3581	3448	111.87
4	A'	1882	1812	235.09
5	A'	1813	1745	338.10
6	A'	1638	1577	78.17
7	A'	1461	1407	240.71
8	A'	1363	1312	353.31
9	A'	1219	1174	9.72
10	A'	1115	1073	3.68
11	A'	811	781	10.66
12	A'	635	612	12.93
13	A'	548	527	2.02
14	A'	410	395	8.29
15	A'	276	266	40.88
16	A"	835	804	2.20
17	A"	769	741	124.77
18	A"	676	651	3.64
19	A"	485	467	195.31
20	A"	406	391	92.90
21	A"	120	116	6.56

Unscaled Zero Point Vibrational Energy (zpe) 13700.1 cm^-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 13189.1 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 B3PW91/6-311G*

A	B	C
0.19144	0.12708	0.07638

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

Geometric Data calculated at B3PW91/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.010	-0.796
C2	0.000	0.747
O3	-1.067	1.339
O4	1.016	-1.450
O5	-1.221	-1.282
N6	1.225	1.283
H7	1.345	2.282
H8	2.026	0.673
H9	-1.820	-0.509

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5429	2.3912	1.1999	1.3239	2.4078	3.3548	2.4940	1.8524
C2	1.5429		1.2203	2.4209	2.3682	1.3370	2.0409	2.0274	2.2116
O3	2.3912	1.2203		3.4813	2.6254	2.2926	2.5900	3.1641	1.9958
O4	1.1999	2.4209	3.4813		2.2433	2.7417	3.7470	2.3513	2.9877
O5	1.3239	2.3682	2.6254	2.2433		3.5444	4.3918	3.7902	0.9773
N6	2.4078	1.3370	2.2926	2.7417	3.5444		1.0060	1.0074	3.5333
H7	3.3548	2.0409	2.5900	3.7470	4.3918	1.0060		1.7475	4.2201
H8	2.4940	2.0274	3.1641	2.3513	3.7902	1.0074	1.7475		4.0236
H9	1.8524	2.2116	1.9958	2.9877	0.9773	3.5333	4.2201	4.0236

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	119.391	C1	C2	N6	113.266
C1	O5	H9	106.235	C2	C1	O4	123.445
C2	C1	O5	111.166	C2	N6	H7	120.508
C2	N6	H8	119.053	O3	C2	N6	127.343
O4	C1	O5	125.390	H7	N6	H8	120.439

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.416
2	C	0.369
3	O	-0.387
4	O	-0.334
5	O	-0.483
6	N	-0.787
7	H	0.378
8	H	0.398
9	H	0.429

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

	x	y	z	Total
	1.550	2.710	0.000	3.122
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.950	7.229	0.000
y	7.229	-37.380	0.000
z	0.000	0.000	-33.294

Traceless
	x	y	z
x	5.387	7.229	0.000
y	7.229	-5.758	0.000
z	0.000	0.000	0.371

Polar
3z²-r²	0.741
x²-y²	7.430
xy	7.229
xz	0.000
yz	0.000

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

	x	y	z
x	6.972	0.009	0.000
y	0.009	5.515	0.000
z	0.000	0.000	2.760

<r²> (average value of r²) Å²

<r²>	138.886
(<r²>)^1/2	11.785

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

using model chemistry: B3PW91/6-311G*

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: B3PW91/6-311G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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