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 BLYP/6-311G*

	hartrees
Energy at 0K	-358.497780
Energy at 298.15K	-358.502685
Nuclear repulsion energy	229.850542

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3622	3613	44.76
2	A'	3556	3547	26.31
3	A'	3489	3480	32.49
4	A'	1735	1731	120.95
5	A'	1716	1711	383.22
6	A'	1581	1577	125.78
7	A'	1349	1346	0.80
8	A'	1274	1271	32.32
9	A'	1133	1130	300.19
10	A'	1064	1061	6.39
11	A'	735	733	6.50
12	A'	592	591	65.75
13	A'	504	502	0.85
14	A'	399	398	4.47
15	A'	260	259	12.98
16	A"	799	797	5.02
17	A"	685	684	141.83
18	A"	632	631	7.06
19	A"	419	418	16.80
20	A"	323	322	220.97
21	A"	70	70	2.68

Unscaled Zero Point Vibrational Energy (zpe) 12967.6 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 12935.1 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 BLYP/6-311G*

A	B	C
0.19172	0.11826	0.07314

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.761
C2	-0.054	-0.799
O3	-1.096	-1.437
O4	1.036	1.407
O5	-1.239	1.303
N6	1.212	-1.316
H7	1.339	-2.322
H8	2.016	-0.697
H9	-1.117	2.277

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5608	2.4564	1.2205	1.3525	2.4043	3.3610	2.4884	1.8834
C2	1.5608		1.2226	2.4599	2.4130	1.3668	2.0635	2.0726	3.2548
O3	2.4564	1.2226		3.5543	2.7437	2.3113	2.5906	3.1995	3.7145
O4	1.2205	2.4599	3.5543		2.2773	2.7281	3.7409	2.3211	2.3223
O5	1.3525	2.4130	2.7437	2.2773		3.5866	4.4479	3.8209	0.9821
N6	2.4043	1.3668	2.3113	2.7281	3.5866		1.0142	1.0150	4.2817
H7	3.3610	2.0635	2.5906	3.7409	4.4479	1.0142		1.7606	5.2137
H8	2.4884	2.0726	3.1995	2.3211	3.8209	1.0150	1.7606		4.3204
H9	1.8834	3.2548	3.7145	2.3223	0.9821	4.2817	5.2137	4.3204

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	123.444	C1	C2	N6	110.246
C1	O5	H9	106.477	C2	C1	O4	123.912
C2	C1	O5	111.647	C2	N6	H7	119.395
C2	N6	H8	120.234	O3	C2	N6	126.310
O4	C1	O5	124.441	H7	N6	H8	120.371

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.298
2	C	0.349
3	O	-0.290
4	O	-0.299
5	O	-0.428
6	N	-0.712
7	H	0.345
8	H	0.357
9	H	0.380

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

	x	y	z	Total
	2.215	0.641	0.000	2.306
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

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>	0.000
(<r²>)^1/2	0.000

Conformer 2 (H in)

Jump to S1C1

Energy calculated at BLYP/6-311G*

	hartrees
Energy at 0K	-358.503492
Energy at 298.15K	-358.508642
Nuclear repulsion energy	231.322718

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 BLYP/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3612	3603	50.70
2	A'	3483	3474	40.78
3	A'	3381	3372	90.21
4	A'	1773	1768	201.59
5	A'	1706	1702	269.07
6	A'	1581	1577	65.67
7	A'	1385	1382	278.73
8	A'	1305	1302	239.70
9	A'	1142	1139	32.58
10	A'	1073	1070	1.69
11	A'	759	757	10.34
12	A'	610	609	10.88
13	A'	521	520	1.45
14	A'	393	392	6.84
15	A'	267	266	37.78
16	A"	793	791	9.99
17	A"	750	749	99.69
18	A"	656	655	3.56
19	A"	450	449	132.30
20	A"	371	370	126.20
21	A"	117	117	4.95

Unscaled Zero Point Vibrational Energy (zpe) 13064.0 cm^-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 13031.3 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 BLYP/6-311G*

A	B	C
0.18689	0.12353	0.07437

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

Geometric Data calculated at BLYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.014	-0.805
C2	0.000	0.757
O3	-1.078	1.361
O4	1.027	-1.474
O5	-1.240	-1.299
N6	1.239	1.300
H7	1.360	2.307
H8	2.047	0.685
H9	-1.838	-0.508

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5612	2.4253	1.2141	1.3475	2.4349	3.3906	2.5205	1.8753
C2	1.5612		1.2358	2.4555	2.4003	1.3527	2.0627	2.0487	2.2311
O3	2.4253	1.2358		3.5308	2.6648	2.3175	2.6153	3.1977	2.0179
O4	1.2141	2.4555	3.5308		2.2732	2.7818	3.7959	2.3877	3.0230
O5	1.3475	2.4003	2.6648	2.2732		3.5911	4.4456	3.8391	0.9913
N6	2.4349	1.3527	2.3175	2.7818	3.5911		1.0148	1.0160	3.5686
H7	3.3906	2.0627	2.6153	3.7959	4.4456	1.0148		1.7622	4.2609
H8	2.5205	2.0487	3.1977	2.3877	3.8391	1.0160	1.7622		4.0643
H9	1.8753	2.2311	2.0179	3.0230	0.9913	3.5686	4.2609	4.0643

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	119.792	C1	C2	N6	113.166
C1	O5	H9	105.597	C2	C1	O4	123.969
C2	C1	O5	111.009	C2	N6	H7	120.548
C2	N6	H8	119.062	O3	C2	N6	127.042
O4	C1	O5	125.022	H7	N6	H8	120.391

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.340
2	C	0.311
3	O	-0.335
4	O	-0.286
5	O	-0.435
6	N	-0.703
7	H	0.350
8	H	0.366
9	H	0.394

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

	x	y	z	Total
	1.573	2.683	0.000	3.110
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.316	7.090	0.000
y	7.090	-37.575	0.000
z	0.000	0.000	-33.607

Traceless
	x	y	z
x	5.275	7.090	0.000
y	7.090	-5.614	0.000
z	0.000	0.000	0.338

Polar
3z²-r²	0.676
x²-y²	7.259
xy	7.090
xz	0.000
yz	0.000

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

	x	y	z
x	7.429	0.159	0.000
y	0.159	6.011	0.000
z	0.000	0.000	2.805

<r²> (average value of r²) Å²

<r²>	142.209
(<r²>)^1/2	11.925

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

using model chemistry: BLYP/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: BLYP/6-311G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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