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 HF/6-31G

	hartrees
Energy at 0K	-356.370890
Energy at 298.15K	-356.376470
Nuclear repulsion energy	233.298913

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3989	3601	138.83
2	A'	3983	3596	97.39
3	A'	3845	3471	96.47
4	A'	1936	1748	12.82
5	A'	1895	1711	738.29
6	A'	1818	1642	139.73
7	A'	1581	1427	3.53
8	A'	1452	1311	171.39
9	A'	1263	1140	255.97
10	A'	1230	1111	67.17
11	A'	848	766	5.36
12	A'	668	603	103.97
13	A'	586	529	0.91
14	A'	458	414	6.44
15	A'	303	273	16.01
16	A"	896	809	18.15
17	A"	770	696	670.71
18	A"	667	602	63.33
19	A"	636	574	39.52
20	A"	467	422	14.55
21	A"	70	63	10.21

Unscaled Zero Point Vibrational Energy (zpe) 14679.6 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 13254.2 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 HF/6-31G

A	B	C
0.19796	0.12181	0.07541

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.742
C2	-0.048	-0.774
O3	-1.100	-1.385
O4	1.046	1.353
O5	-1.196	1.319
N6	1.174	-1.328
H7	1.254	-2.317
H8	1.994	-0.769
H9	-1.175	2.274

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5176	2.3947	1.2117	1.3278	2.3804	3.3062	2.5019	1.9305
C2	1.5176		1.2162	2.3929	2.3875	1.3421	2.0185	2.0419	3.2500
O3	2.3947	1.2162		3.4793	2.7054	2.2752	2.5320	3.1546	3.6592
O4	1.2117	2.3929	3.4793		2.2426	2.6848	3.6762	2.3245	2.4047
O5	1.3278	2.3875	2.7054	2.2426		3.5533	4.3842	3.8124	0.9550
N6	2.3804	1.3421	2.2752	2.6848	3.5533		0.9918	0.9920	4.3006
H7	3.3062	2.0185	2.5320	3.6762	4.3842	0.9918		1.7154	5.1938
H8	2.5019	2.0419	3.1546	2.3245	3.8124	0.9920	1.7154		4.3935
H9	1.9305	3.2500	3.6592	2.4047	0.9550	4.3006	5.1938	4.3935

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	121.936	C1	C2	N6	112.549
C1	O5	H9	114.501	C2	C1	O4	122.112
C2	C1	O5	113.919	C2	N6	H7	118.973
C2	N6	H8	121.325	O3	C2	N6	125.515
O4	C1	O5	123.969	H7	N6	H8	119.702

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken	CHELPG
1	C	0.713	-1.116
2	C	0.704	0.499
3	O	-0.539	0.444
4	O	-0.540	-0.869
5	O	-0.689	0.578
6	N	-0.924	-0.630
7	H	0.402	-0.671
8	H	0.421	0.948
9	H	0.452	0.817

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

	x	y	z	Total
	2.476	0.912	0.000	2.638
CHELPG	-0.318	2.598	0.003	2.617
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.123	8.467	-0.002
y	8.467	-42.646	-0.002
z	-0.002	-0.002	-33.718

Traceless
	x	y	z
x	14.059	8.467	-0.002
y	8.467	-13.726	-0.002
z	-0.002	-0.002	-0.333

Polar
3z²-r²	-0.666
x²-y²	18.524
xy	8.467
xz	-0.002
yz	-0.002

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

	x	y	z
x	4.741	0.036	0.000
y	0.036	6.232	-0.000
z	0.000	-0.000	1.935

<r²> (average value of r²) Å²

<r²>	141.700
(<r²>)^1/2	11.904

Conformer 2 (H in)

Jump to S1C1

Energy calculated at HF/6-31G

	hartrees
Energy at 0K	-356.374735
Energy at 298.15K	-356.380453
Nuclear repulsion energy	234.351967

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 HF/6-31G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3969	3584	109.80
2	A'	3936	3554	175.49
3	A'	3832	3460	108.42
4	A'	1980	1788	194.18
5	A'	1890	1706	548.90
6	A'	1817	1641	73.02
7	A'	1576	1423	19.99
8	A'	1402	1266	665.87
9	A'	1309	1182	11.87
10	A'	1236	1116	0.23
11	A'	869	784	14.09
12	A'	682	616	23.36
13	A'	599	541	3.14
14	A'	450	406	5.61
15	A'	301	272	44.60
16	A"	877	792	99.16
17	A"	797	720	502.72
18	A"	690	623	189.81
19	A"	668	603	0.90
20	A"	481	434	8.48
21	A"	116	104	14.37

Unscaled Zero Point Vibrational Energy (zpe) 14737.7 cm^-1
Scaled (by 0.9029) Zero Point Vibrational Energy (zpe) 13306.6 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 HF/6-31G

A	B	C
0.19259	0.12663	0.07640

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

Geometric Data calculated at HF/6-31G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.019	-0.779
C2	0.000	0.742
O3	-1.087	1.310
O4	1.045	-1.407
O5	-1.192	-1.329
N6	1.197	1.320
H7	1.265	2.310
H8	2.025	0.771
H9	-1.914	-0.700

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5210	2.3637	1.2038	1.3291	2.4073	3.3313	2.5349	1.9342
C2	1.5210		1.2267	2.3901	2.3890	1.3294	2.0152	2.0247	2.3965
O3	2.3637	1.2267		3.4544	2.6411	2.2841	2.5562	3.1580	2.1738
O4	1.2038	2.3901	3.4544		2.2382	2.7319	3.7243	2.3883	3.0427
O5	1.3291	2.3890	2.6411	2.2382		3.5667	4.3908	3.8407	0.9577
N6	2.4073	1.3294	2.2841	2.7319	3.5667		0.9925	0.9932	3.7095
H7	3.3313	2.0152	2.5562	3.7243	4.3908	0.9925		1.7164	4.3785
H8	2.5349	2.0247	3.1580	2.3883	3.8407	0.9932	1.7164		4.2043
H9	1.9342	2.3965	2.1738	3.0427	0.9577	3.7095	4.3785	4.2043

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	118.301	C1	C2	N6	115.084
C1	O5	H9	114.544	C2	C1	O4	122.176
C2	C1	O5	113.734	C2	N6	H7	119.736
C2	N6	H8	120.638	O3	C2	N6	126.615
O4	C1	O5	124.091	H7	N6	H8	119.626

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G Charges (e)

Number	Element	Mulliken
1	C	0.760
2	C	0.670
3	O	-0.601
4	O	-0.512
5	O	-0.718
6	N	-0.910
7	H	0.408
8	H	0.427
9	H	0.476

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

	x	y	z	Total
	1.440	2.943	0.000	3.276
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.542	8.488	0.000
y	8.488	-40.385	0.000
z	0.000	0.000	-33.678

Traceless
	x	y	z
x	5.489	8.488	0.000
y	8.488	-7.775	0.000
z	0.000	0.000	2.285

Polar
3z²-r²	4.571
x²-y²	8.843
xy	8.488
xz	0.000
yz	0.000

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

	x	y	z
x	6.481	-0.430	0.000
y	-0.430	4.392	0.000
z	0.000	0.000	1.925

<r²> (average value of r²) Å²

<r²>	140.205
(<r²>)^1/2	11.841

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

using model chemistry: HF/6-31G

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: HF/6-31G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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