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 wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-358.374427
Energy at 298.15K	-358.379507
HF Energy	-358.374427
Nuclear repulsion energy	232.439511

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3843	3661	99.35
2	A'	3784	3605	95.21
3	A'	3638	3466	70.98
4	A'	1863	1775	11.87
5	A'	1847	1759	712.91
6	A'	1609	1532	119.55
7	A'	1456	1387	31.85
8	A'	1339	1275	98.72
9	A'	1214	1156	264.19
10	A'	1097	1045	3.84
11	A'	790	753	11.11
12	A'	617	588	75.45
13	A'	533	507	0.16
14	A'	410	390	3.45
15	A'	260	248	17.48
16	A"	832	793	6.38
17	A"	673	641	137.76
18	A"	627	597	30.71
19	A"	447	426	38.50
20	A"	372	354	202.28
21	A"	63	60	5.58

Unscaled Zero Point Vibrational Energy (zpe) 13656.2 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 13008.9 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 wB97X-D/cc-pVDZ

A	B	C
0.19648	0.12079	0.07480

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.754
C2	-0.053	-0.787
O3	-1.098	-1.404
O4	1.035	1.381
O5	-1.208	1.309
N6	1.184	-1.329
H7	1.281	-2.331
H8	1.997	-0.732
H9	-1.084	2.270

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5425	2.4211	1.2100	1.3288	2.3961	3.3409	2.4895	1.8638
C2	1.5425		1.2133	2.4261	2.3932	1.3499	2.0400	2.0502	3.2268
O3	2.4211	1.2133		3.5078	2.7147	2.2828	2.5529	3.1665	3.6738
O4	1.2100	2.4261	3.5078		2.2435	2.7145	3.7209	2.3224	2.2981
O5	1.3288	2.3932	2.7147	2.2435		3.5604	4.4093	3.7992	0.9691
N6	2.3961	1.3499	2.2828	2.7145	3.5604		1.0071	1.0084	4.2542
H7	3.3409	2.0400	2.5529	3.7209	4.4093	1.0071		1.7520	5.1737
H8	2.4895	2.0502	3.1665	2.3224	3.7992	1.0084	1.7520		4.3022
H9	1.8638	3.2268	3.6738	2.2981	0.9691	4.2542	5.1737	4.3022

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	122.486	C1	C2	N6	111.700
C1	O5	H9	107.370	C2	C1	O4	123.172
C2	C1	O5	112.710	C2	N6	H7	119.174
C2	N6	H8	120.073	O3	C2	N6	125.814
O4	C1	O5	124.118	H7	N6	H8	120.753

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.455
2	C	0.492
3	O	-0.520
4	O	-0.498
5	O	-0.420
6	N	-0.590
7	H	0.346
8	H	0.348
9	H	0.386

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

	x	y	z	Total
	2.258	0.704	0.000	2.365
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.795	-10.783	0.000
y	-10.783	-28.781	0.000
z	0.000	0.000	-34.014

Traceless
	x	y	z
x	-4.398	-10.783	0.000
y	-10.783	6.123	0.000
z	0.000	0.000	-1.726

Polar
3z²-r²	-3.451
x²-y²	-7.014
xy	-10.783
xz	0.000
yz	0.000

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

	x	y	z
x	7.642	0.074	0.000
y	0.074	6.582	0.000
z	0.000	0.000	3.776

<r²> (average value of r²) Å²

<r²>	142.129
(<r²>)^1/2	11.922

Conformer 2 (H in)

Jump to S1C1

Energy calculated at wB97X-D/cc-pVDZ

	hartrees
Energy at 0K	-358.380334
Energy at 298.15K	-358.385706
HF Energy	-358.380334
Nuclear repulsion energy	233.812572

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 wB97X-D/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3775	3596	103.42
2	A'	3700	3525	154.71
3	A'	3629	3457	78.70
4	A'	1903	1813	278.81
5	A'	1831	1744	399.80
6	A'	1628	1551	77.35
7	A'	1474	1404	213.13
8	A'	1372	1307	372.62
9	A'	1252	1192	8.83
10	A'	1115	1062	5.15
11	A'	818	780	9.01
12	A'	638	608	14.43
13	A'	549	523	2.59
14	A'	424	403	7.92
15	A'	286	272	38.20
16	A"	817	778	1.29
17	A"	744	709	119.74
18	A"	658	627	1.69
19	A"	487	464	202.38
20	A"	410	391	74.73
21	A"	113	108	8.38

Unscaled Zero Point Vibrational Energy (zpe) 13811.7 cm^-1
Scaled (by 0.9526) Zero Point Vibrational Energy (zpe) 13157.0 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 wB97X-D/cc-pVDZ

A	B	C
0.19152	0.12592	0.07597

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

Geometric Data calculated at wB97X-D/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.011	-0.794
C2	0.000	0.748
O3	-1.076	1.332
O4	1.026	-1.443
O5	-1.212	-1.303
N6	1.216	1.303
H7	1.314	2.306
H8	2.029	0.704
H9	-1.827	-0.542

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5418	2.3881	1.2047	1.3249	2.4189	3.3628	2.5126	1.8557
C2	1.5418		1.2242	2.4193	2.3821	1.3371	2.0385	2.0291	2.2367
O3	2.3881	1.2242		3.4815	2.6390	2.2920	2.5805	3.1672	2.0198
O4	1.2047	2.4193	3.4815		2.2425	2.7531	3.7602	2.3695	2.9922
O5	1.3249	2.3821	2.6390	2.2425		3.5622	4.4053	3.8117	0.9784
N6	2.4189	1.3371	2.2920	2.7531	3.5622		1.0074	1.0097	3.5593
H7	3.3628	2.0385	2.5805	3.7602	4.4053	1.0074		1.7542	4.2405
H8	2.5126	2.0291	3.1672	2.3695	3.8117	1.0097	1.7542		4.0522
H9	1.8557	2.2367	2.0198	2.9922	0.9784	3.5593	4.2405	4.0522

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	118.947	C1	C2	N6	114.136
C1	O5	H9	106.373	C2	C1	O4	123.022
C2	C1	O5	112.173	C2	N6	H7	120.139
C2	N6	H8	119.021	O3	C2	N6	126.918
O4	C1	O5	124.805	H7	N6	H8	120.840

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/cc-pVDZ Charges (e)

Number	Element	Mulliken
1	C	0.512
2	C	0.462
3	O	-0.577
4	O	-0.488
5	O	-0.423
6	N	-0.579
7	H	0.350
8	H	0.355
9	H	0.388

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

	x	y	z	Total
	1.529	2.681	0.000	3.086
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.730	7.766	0.000
y	7.766	-38.261	0.000
z	0.000	0.000	-33.943

Traceless
	x	y	z
x	5.372	7.766	0.000
y	7.766	-5.924	0.000
z	0.000	0.000	0.552

Polar
3z²-r²	1.104
x²-y²	7.531
xy	7.766
xz	0.000
yz	0.000

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

	x	y	z
x	7.812	-0.153	0.000
y	-0.153	6.281	0.000
z	0.000	0.000	3.741

<r²> (average value of r²) Å²

<r²>	140.031
(<r²>)^1/2	11.833

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

using model chemistry: wB97X-D/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: wB97X-D/cc-pVDZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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