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 B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-358.626867
Energy at 298.15K	-358.631899
HF Energy	-358.626867
Nuclear repulsion energy	232.512283

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3753	3612	83.71
2	A'	3725	3585	79.70
3	A'	3590	3456	57.52
4	A'	1802	1734	12.98
5	A'	1792	1725	610.84
6	A'	1599	1540	116.45
7	A'	1410	1358	10.03
8	A'	1314	1265	67.35
9	A'	1178	1134	288.59
10	A'	1095	1054	3.81
11	A'	773	744	7.54
12	A'	614	591	70.81
13	A'	526	506	0.36
14	A'	413	398	3.87
15	A'	270	260	15.48
16	A"	838	806	4.89
17	A"	669	644	110.71
18	A"	626	603	29.87
19	A"	439	422	15.01
20	A"	347	334	179.02
21	A"	63	61	5.33

Unscaled Zero Point Vibrational Energy (zpe) 13416.3 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 12914.5 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 B3LYP/Def2TZVPP

A	B	C
0.19679	0.12064	0.07479

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.754
C2	-0.051	-0.788
O3	-1.091	-1.408
O4	1.030	1.384
O5	-1.213	1.307
N6	1.187	-1.326
H7	1.290	-2.325
H8	1.993	-0.725
H9	-1.092	2.270

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5431	2.4215	1.2072	1.3332	2.3944	3.3385	2.4816	1.8682
C2	1.5431		1.2109	2.4260	2.3963	1.3490	2.0394	2.0444	3.2306
O3	2.4215	1.2109		3.5059	2.7178	2.2793	2.5516	3.1586	3.6776
O4	1.2072	2.4260	3.5059		2.2442	2.7140	3.7181	2.3182	2.2995
O5	1.3332	2.3963	2.7178	2.2442		3.5624	4.4113	3.7956	0.9701
N6	2.3944	1.3490	2.2793	2.7140	3.5624		1.0049	1.0053	4.2568
H7	3.3385	2.0394	2.5516	3.7181	4.4113	1.0049		1.7479	5.1757
H8	2.4816	2.0444	3.1586	2.3182	3.7956	1.0053	1.7479		4.2994
H9	1.8682	3.2306	3.6776	2.2995	0.9701	4.2568	5.1757	4.2994

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	122.649	C1	C2	N6	111.594
C1	O5	H9	107.360	C2	C1	O4	123.328
C2	C1	O5	112.640	C2	N6	H7	119.369
C2	N6	H8	119.829	O3	C2	N6	125.756
O4	C1	O5	124.032	H7	N6	H8	120.803

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.291
2	C	0.191
3	O	-0.295
4	O	-0.313
5	O	-0.215
6	N	-0.243
7	H	0.186
8	H	0.187
9	H	0.212

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

	x	y	z	Total
	2.163	0.611	0.000	2.247
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.393	-10.409	0.000
y	-10.409	-29.076	0.000
z	0.000	0.000	-33.725

Traceless
	x	y	z
x	-3.992	-10.409	0.000
y	-10.409	5.483	0.000
z	0.000	0.000	-1.491

Polar
3z²-r²	-2.981
x²-y²	-6.317
xy	-10.409
xz	0.000
yz	0.000

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

	x	y	z
x	7.482	-0.128	0.000
y	-0.128	6.877	0.000
z	0.000	0.000	3.755

<r²> (average value of r²) Å²

<r²>	142.056
(<r²>)^1/2	11.919

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3LYP/Def2TZVPP

	hartrees
Energy at 0K	-358.633433
Energy at 298.15K	-358.638716
HF Energy	-358.633433
Nuclear repulsion energy	233.966899

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 B3LYP/Def2TZVPP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3714	3575	87.21
2	A'	3595	3461	149.45
3	A'	3581	3447	59.40
4	A'	1847	1778	262.60
5	A'	1772	1705	330.96
6	A'	1604	1544	75.22
7	A'	1429	1376	160.35
8	A'	1339	1289	380.93
9	A'	1207	1162	13.96
10	A'	1102	1061	2.04
11	A'	800	770	9.61
12	A'	633	610	13.78
13	A'	542	522	2.07
14	A'	402	387	6.41
15	A'	268	258	42.73
16	A"	836	805	0.02
17	A"	751	723	97.55
18	A"	659	635	2.91
19	A"	476	458	128.58
20	A"	395	380	91.47
21	A"	112	108	8.09

Unscaled Zero Point Vibrational Energy (zpe) 13532.7 cm^-1
Scaled (by 0.9626) Zero Point Vibrational Energy (zpe) 13026.5 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 B3LYP/Def2TZVPP

A	B	C
0.19197	0.12584	0.07601

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

Geometric Data calculated at B3LYP/Def2TZVPP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.013	-0.794
C2	0.000	0.747
O3	-1.072	1.334
O4	1.022	-1.447
O5	-1.215	-1.299
N6	1.216	1.301
H7	1.319	2.301
H8	2.023	0.699
H9	-1.817	-0.527

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5410	2.3886	1.2022	1.3276	2.4158	3.3592	2.5034	1.8502
C2	1.5410		1.2222	2.4209	2.3790	1.3363	2.0383	2.0233	2.2193
O3	2.3886	1.2222		3.4817	2.6361	2.2884	2.5792	3.1594	2.0041
O4	1.2022	2.4209	3.4817		2.2419	2.7555	3.7604	2.3683	2.9854
O5	1.3276	2.3790	2.6361	2.2419		3.5590	4.4018	3.8041	0.9794
N6	2.4158	1.3363	2.2884	2.7555	3.5590		1.0053	1.0067	3.5416
H7	3.3592	2.0383	2.5792	3.7604	4.4018	1.0053		1.7500	4.2228
H8	2.5034	2.0233	3.1594	2.3683	3.8041	1.0067	1.7500		4.0311
H9	1.8502	2.2193	2.0041	2.9854	0.9794	3.5416	4.2228	4.0311

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	119.181	C1	C2	N6	114.008
C1	O5	H9	105.651	C2	C1	O4	123.425
C2	C1	O5	111.844	C2	N6	H7	120.368
C2	N6	H8	118.768	O3	C2	N6	126.811
O4	C1	O5	124.731	H7	N6	H8	120.865

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/Def2TZVPP Charges (e)

Number	Element	Mulliken
1	C	0.282
2	C	0.212
3	O	-0.355
4	O	-0.293
5	O	-0.226
6	N	-0.234
7	H	0.188
8	H	0.197
9	H	0.229

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

	x	y	z	Total
	1.516	2.565	0.000	2.980
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.824	7.509	0.000
y	7.509	-37.750	0.000
z	0.000	0.000	-33.654

Traceless
	x	y	z
x	4.878	7.509	0.000
y	7.509	-5.511	0.000
z	0.000	0.000	0.633

Polar
3z²-r²	1.265
x²-y²	6.926
xy	7.509
xz	0.000
yz	0.000

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

	x	y	z
x	7.694	0.007	0.000
y	0.007	6.497	0.000
z	0.000	0.000	3.723

<r²> (average value of r²) Å²

<r²>	139.788
(<r²>)^1/2	11.823

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

using model chemistry: B3LYP/Def2TZVPP

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: B3LYP/Def2TZVPP

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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