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 B97D3/cc-pVTZ

	hartrees
Energy at 0K	-358.400693
Energy at 298.15K	-358.405561
HF Energy	-358.400693
Nuclear repulsion energy	231.247328

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3673	3622	66.77
2	A'	3663	3612	51.53
3	A'	3531	3481	39.74
4	A'	1754	1729	101.53
5	A'	1740	1716	427.28
6	A'	1557	1535	110.76
7	A'	1365	1346	5.88
8	A'	1281	1263	47.34
9	A'	1138	1122	280.34
10	A'	1063	1048	3.69
11	A'	745	735	6.31
12	A'	596	588	63.72
13	A'	508	501	0.50
14	A'	401	395	3.83
15	A'	262	259	14.64
16	A"	807	796	5.18
17	A"	663	654	99.17
18	A"	622	614	21.44
19	A"	416	410	5.27
20	A"	293	289	176.48
21	A"	56	55	3.52

Unscaled Zero Point Vibrational Energy (zpe) 13066.8 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 12883.9 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 B97D3/cc-pVTZ

A	B	C
0.19427	0.11952	0.07400

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.759
C2	-0.052	-0.794
O3	-1.091	-1.427
O4	1.032	1.398
O5	-1.231	1.297
N6	1.202	-1.312
H7	1.320	-2.312
H8	2.000	-0.697
H9	-1.105	2.262

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5530	2.4424	1.2136	1.3434	2.3943	3.3425	2.4731	1.8658
C2	1.5530		1.2165	2.4444	2.4003	1.3566	2.0466	2.0539	3.2319
O3	2.4424	1.2165		3.5329	2.7279	2.2950	2.5680	3.1754	3.6889
O4	1.2136	2.4444	3.5329		2.2645	2.7152	3.7209	2.3070	2.3049
O5	1.3434	2.4003	2.7279	2.2645		3.5674	4.4198	3.7961	0.9727
N6	2.3943	1.3566	2.2950	2.7152	3.5674		1.0068	1.0081	4.2540
H7	3.3425	2.0466	2.5680	3.7209	4.4198	1.0068		1.7528	5.1773
H8	2.4731	2.0539	3.1754	2.3070	3.7961	1.0081	1.7528		4.2886
H9	1.8658	3.2319	3.6889	2.3049	0.9727	4.2540	5.1773	4.2886

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	123.155	C1	C2	N6	111.129
C1	O5	H9	106.300	C2	C1	O4	123.708
C2	C1	O5	112.146	C2	N6	H7	119.366
C2	N6	H8	119.800	O3	C2	N6	125.716
O4	C1	O5	124.146	H7	N6	H8	120.834

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.248
2	C	0.139
3	O	-0.277
4	O	-0.293
5	O	-0.190
6	N	-0.167
7	H	0.158
8	H	0.167
9	H	0.215

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

	x	y	z	Total
	2.126	0.561	0.000	2.199
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.521	-10.089	0.000
y	-10.089	-28.701	0.000
z	0.000	0.000	-33.301

Traceless
	x	y	z
x	-3.520	-10.089	0.000
y	-10.089	5.210	0.000
z	0.000	0.000	-1.690

Polar
3z²-r²	-3.380
x²-y²	-5.820
xy	-10.089
xz	0.000
yz	0.000

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

	x	y	z
x	7.479	-0.272	0.000
y	-0.272	7.074	0.000
z	0.000	0.000	3.526

<r²> (average value of r²) Å²

<r²>	142.938
(<r²>)^1/2	11.956

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B97D3/cc-pVTZ

	hartrees
Energy at 0K	-358.407817
Energy at 298.15K	-358.412984
HF Energy	-358.407817
Nuclear repulsion energy	232.863175

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 B97D3/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3663	3612	69.69
2	A'	3524	3475	49.05
3	A'	3454	3406	132.30
4	A'	1796	1771	235.78
5	A'	1726	1701	261.46
6	A'	1565	1543	66.85
7	A'	1396	1377	226.47
8	A'	1315	1296	272.69
9	A'	1168	1152	26.32
10	A'	1074	1059	2.00
11	A'	773	762	9.26
12	A'	618	609	11.13
13	A'	527	519	1.58
14	A'	393	387	6.37
15	A'	265	261	41.86
16	A"	808	797	0.95
17	A"	763	753	83.24
18	A"	653	644	2.08
19	A"	448	442	79.60
20	A"	352	347	119.08
21	A"	111	110	6.42

Unscaled Zero Point Vibrational Energy (zpe) 13195.8 cm^-1
Scaled (by 0.986) Zero Point Vibrational Energy (zpe) 13011.1 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 B97D3/cc-pVTZ

A	B	C
0.18953	0.12505	0.07534

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

Geometric Data calculated at B97D3/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.015	-0.800
C2	0.000	0.750
O3	-1.073	1.349
O4	1.022	-1.466
O5	-1.230	-1.290
N6	1.228	1.296
H7	1.341	2.297
H8	2.030	0.684
H9	-1.810	-0.495

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5507	2.4088	1.2080	1.3375	2.4221	3.3693	2.5028	1.8499
C2	1.5507		1.2288	2.4413	2.3826	1.3436	2.0471	2.0311	2.1967
O3	2.4088	1.2288		3.5097	2.6438	2.3016	2.5938	3.1737	1.9852
O4	1.2080	2.4413	3.5097		2.2589	2.7704	3.7771	2.3749	2.9941
O5	1.3375	2.3826	2.6438	2.2589		3.5678	4.4134	3.8110	0.9846
N6	2.4221	1.3436	2.3016	2.7704	3.5678		1.0072	1.0092	3.5261
H7	3.3693	2.0471	2.5938	3.7771	4.4134	1.0072		1.7541	4.2096
H8	2.5028	2.0311	3.1737	2.3749	3.8110	1.0092	1.7541		4.0166
H9	1.8499	2.1967	1.9852	2.9941	0.9846	3.5261	4.2096	4.0166

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	119.693	C1	C2	N6	113.649
C1	O5	H9	104.072	C2	C1	O4	123.962
C2	C1	O5	111.342	C2	N6	H7	120.475
C2	N6	H8	118.628	O3	C2	N6	126.658
O4	C1	O5	124.696	H7	N6	H8	120.898

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.247
2	C	0.143
3	O	-0.324
4	O	-0.275
5	O	-0.198
6	N	-0.153
7	H	0.160
8	H	0.175
9	H	0.225

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

	x	y	z	Total
	1.562	2.564	0.000	3.003
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.347	7.247	0.000
y	7.247	-36.868	0.000
z	0.000	0.000	-33.230

Traceless
	x	y	z
x	4.702	7.247	0.000
y	7.247	-5.079	0.000
z	0.000	0.000	0.377

Polar
3z²-r²	0.754
x²-y²	6.521
xy	7.247
xz	0.000
yz	0.000

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

	x	y	z
x	7.716	0.122	0.000
y	0.122	6.608	0.000
z	0.000	0.000	3.500

<r²> (average value of r²) Å²

<r²>	140.385
(<r²>)^1/2	11.848

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

using model chemistry: B97D3/cc-pVTZ

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: B97D3/cc-pVTZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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