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/cc-pVDZ

	hartrees
Energy at 0K	-358.355674
Energy at 298.15K	-358.360692
Nuclear repulsion energy	232.421469

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3739	3608	89.17
2	A'	3733	3602	78.96
3	A'	3585	3460	57.89
4	A'	1851	1787	56.89
5	A'	1831	1767	520.46
6	A'	1570	1516	113.58
7	A'	1435	1384	39.84
8	A'	1325	1279	49.85
9	A'	1205	1163	261.46
10	A'	1089	1051	2.02
11	A'	785	757	9.09
12	A'	611	590	69.66
13	A'	529	510	0.24
14	A'	413	399	4.30
15	A'	265	256	14.86
16	A"	843	814	5.29
17	A"	688	664	119.43
18	A"	643	620	17.52
19	A"	436	421	4.95
20	A"	292	282	196.50
21	A"	75	72	1.72

Unscaled Zero Point Vibrational Energy (zpe) 13471.1 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 12999.6 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 B3PW91/cc-pVDZ

A	B	C
0.19551	0.12144	0.07491

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.751
C2	-0.058	-0.789
O3	-1.099	-1.413
O4	1.036	1.378
O5	-1.214	1.296
N6	1.191	-1.305
H7	1.316	-2.308
H8	1.985	-0.676
H9	-1.074	2.260

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5407	2.4267	1.2114	1.3309	2.3760	3.3301	2.4446	1.8523
C2	1.5407		1.2140	2.4276	2.3839	1.3515	2.0484	2.0458	3.2136
O3	2.4267	1.2140		3.5143	2.7110	2.2930	2.5758	3.1707	3.6727
O4	1.2114	2.4276	3.5143		2.2519	2.6878	3.6973	2.2630	2.2871
O5	1.3309	2.3839	2.7110	2.2519		3.5427	4.4036	3.7581	0.9742
N6	2.3760	1.3515	2.2930	2.6878	3.5427		1.0110	1.0125	4.2238
H7	3.3301	2.0484	2.5758	3.6973	4.4036	1.0110		1.7639	5.1557
H8	2.4446	2.0458	3.1707	2.2630	3.7581	1.0125	1.7639		4.2401
H9	1.8523	3.2136	3.6727	2.2871	0.9742	4.2238	5.1557	4.2401

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	123.079	C1	C2	N6	110.303
C1	O5	H9	105.909	C2	C1	O4	123.351
C2	C1	O5	112.023	C2	N6	H7	119.532
C2	N6	H8	119.157	O3	C2	N6	126.618
O4	C1	O5	124.626	H7	N6	H8	121.311

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.195
2	C	0.096
3	O	-0.236
4	O	-0.254
5	O	-0.131
6	N	-0.092
7	H	0.125
8	H	0.129
9	H	0.168

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

	x	y	z	Total
	2.130	0.652	0.000	2.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.191	7.799	0.008
y	7.799	-37.881	0.004
z	0.008	0.004	-32.791

Traceless
	x	y	z
x	11.146	7.799	0.008
y	7.799	-9.390	0.004
z	0.008	0.004	-1.755

Polar
3z²-r²	-3.510
x²-y²	13.691
xy	7.799
xz	0.008
yz	0.004

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>	141.111
(<r²>)^1/2	11.879

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3PW91/cc-pVDZ

	hartrees
Energy at 0K	-358.363180
Energy at 298.15K	-358.368483
Nuclear repulsion energy	234.144271

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3729	3598	95.73
2	A'	3577	3452	69.65
3	A'	3498	3375	177.44
4	A'	1888	1822	234.75
5	A'	1819	1756	300.77
6	A'	1580	1525	51.23
7	A'	1463	1412	323.59
8	A'	1362	1314	252.11
9	A'	1229	1186	3.91
10	A'	1096	1057	5.75
11	A'	815	786	8.60
12	A'	634	611	11.52
13	A'	548	529	1.66
14	A'	400	386	8.88
15	A'	266	257	44.93
16	A"	840	810	1.78
17	A"	796	768	92.96
18	A"	672	649	2.56
19	A"	467	451	80.66
20	A"	359	347	140.40
21	A"	128	123	4.75

Unscaled Zero Point Vibrational Energy (zpe) 13581.7 cm^-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 13106.3 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/cc-pVDZ

A	B	C
0.19024	0.12759	0.07637

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

Geometric Data calculated at B3PW91/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.014	-0.796
C2	0.000	0.744
O3	-1.078	1.328
O4	1.023	-1.456
O5	-1.223	-1.273
N6	1.223	1.289
H7	1.339	2.294
H8	2.022	0.666
H9	-1.786	-0.462

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5394	2.3882	1.2060	1.3256	2.4096	3.3616	2.4842	1.8304
C2	1.5394		1.2261	2.4260	2.3585	1.3386	2.0484	2.0239	2.1549
O3	2.3882	1.2261		3.4880	2.6055	2.3007	2.6026	3.1701	1.9256
O4	1.2060	2.4260	3.4880		2.2532	2.7521	3.7629	2.3456	2.9796
O5	1.3256	2.3585	2.6055	2.2532		3.5416	4.3915	3.7804	0.9873
N6	2.4096	1.3386	2.3007	2.7521	3.5416		1.0115	1.0137	3.4810
H7	3.3616	2.0484	2.6026	3.7629	4.3915	1.0115		1.7651	4.1667
H8	2.4842	2.0239	3.1701	2.3456	3.7804	1.0137	1.7651		3.9719
H9	1.8304	2.1549	1.9256	2.9796	0.9873	3.4810	4.1667	3.9719

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	118.996	C1	C2	N6	113.517
C1	O5	H9	103.670	C2	C1	O4	123.713
C2	C1	O5	110.595	C2	N6	H7	120.654
C2	N6	H8	118.062	O3	C2	N6	127.487
O4	C1	O5	125.692	H7	N6	H8	121.284

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.193
2	C	0.098
3	O	-0.284
4	O	-0.236
5	O	-0.137
6	N	-0.077
7	H	0.130
8	H	0.137
9	H	0.176

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

	x	y	z	Total
	1.600	2.635	0.000	3.082
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.931	7.070	0.000
y	7.070	-36.382	0.000
z	0.000	0.000	-32.742

Traceless
	x	y	z
x	4.632	7.070	0.000
y	7.070	-5.046	0.000
z	0.000	0.000	0.414

Polar
3z²-r²	0.828
x²-y²	6.452
xy	7.070
xz	0.000
yz	0.000

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

	x	y	z
x	6.830	0.073	0.000
y	0.073	5.476	0.000
z	0.000	0.000	2.572

<r²> (average value of r²) Å²

<r²>	138.492
(<r²>)^1/2	11.768

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

using model chemistry: B3PW91/cc-pVDZ

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/cc-pVDZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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