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/CEP-121G*

	hartrees
Energy at 0K	-69.529759
Energy at 298.15K	-69.534824
Nuclear repulsion energy	126.271312

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4079	3685	116.71
2	A'	3969	3586	88.27
3	A'	3826	3456	79.89
4	A'	1998	1805	9.47
5	A'	1951	1763	987.41
6	A'	1773	1602	119.24
7	A'	1564	1413	15.10
8	A'	1423	1286	57.89
9	A'	1319	1192	428.55
10	A'	1193	1078	10.35
11	A'	849	767	11.71
12	A'	661	597	97.96
13	A'	570	515	0.06
14	A'	444	401	3.22
15	A'	289	261	15.91
16	A"	915	826	6.74
17	A"	700	633	176.10
18	A"	645	583	35.34
19	A"	472	426	3.03
20	A"	251	227	308.14
21	A"	20	18	0.01

Unscaled Zero Point Vibrational Energy (zpe) 14455.3 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 13059.0 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 HF/CEP-121G*

A	B	C
0.20019	0.12050	0.07522

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.761
C2	-0.057	-0.791
O3	-1.093	-1.387
O4	1.030	1.365
O5	-1.195	1.318
N6	1.177	-1.336
H7	1.260	-2.329
H8	1.991	-0.764
H9	-1.081	2.263

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5528	2.4108	1.1937	1.3182	2.4052	3.3372	2.5080	1.8508
C2	1.5528		1.1960	2.4139	2.3958	1.3490	2.0250	2.0477	3.2211
O3	2.4108	1.1960		3.4760	2.7070	2.2706	2.5346	3.1463	3.6508
O4	1.1937	2.4139	3.4760		2.2252	2.7055	3.7012	2.3360	2.2942
O5	1.3182	2.3958	2.7070	2.2252		3.5594	4.3960	3.8056	0.9525
N6	2.4052	1.3490	2.2706	2.7055	3.5594		0.9960	0.9950	4.2494
H7	3.3372	2.0250	2.5346	3.7012	4.3960	0.9960		1.7271	5.1547
H8	2.5080	2.0477	3.1463	2.3360	3.8056	0.9950	1.7271		4.3131
H9	1.8508	3.2211	3.6508	2.2942	0.9525	4.2494	5.1547	4.3131

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	122.035	C1	C2	N6	111.777
C1	O5	H9	108.114	C2	C1	O4	122.482
C2	C1	O5	112.872	C2	N6	H7	118.663
C2	N6	H8	121.014	O3	C2	N6	126.188
O4	C1	O5	124.646	H7	N6	H8	120.323

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.376
2	C	0.320
3	O	-0.385
4	O	-0.417
5	O	-0.492
6	N	-0.693
7	H	0.396
8	H	0.422
9	H	0.472

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

	x	y	z	Total
	2.313	0.736	0.000	2.427
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.665	-7.398	0.003
y	-7.398	-41.104	-0.001
z	0.003	-0.001	-33.599

Traceless
	x	y	z
x	13.686	-7.398	0.003
y	-7.398	-12.472	-0.001
z	0.003	-0.001	-1.214

Polar
3z²-r²	-2.429
x²-y²	17.438
xy	-7.398
xz	0.003
yz	-0.001

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

	x	y	z
x	5.408	-0.088	-0.000
y	-0.088	6.271	0.000
z	-0.000	0.000	3.097

<r²> (average value of r²) Å²

<r²>	114.264
(<r²>)^1/2	10.689

Conformer 2 (H in)

Jump to S1C1

Energy calculated at HF/CEP-121G*

	hartrees
Energy at 0K	-69.534087
Energy at 298.15K	-69.539480
Nuclear repulsion energy	127.081025

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/CEP-121G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	4023	3634	164.91
2	A'	3960	3577	93.38
3	A'	3817	3448	89.25
4	A'	2029	1833	252.02
5	A'	1928	1742	687.38
6	A'	1775	1604	80.97
7	A'	1586	1433	173.82
8	A'	1446	1306	535.39
9	A'	1311	1184	32.73
10	A'	1197	1082	0.23
11	A'	877	793	9.73
12	A'	677	612	26.00
13	A'	586	529	3.84
14	A'	440	398	6.56
15	A'	294	266	39.56
16	A"	908	820	0.26
17	A"	711	642	159.43
18	A"	683	617	8.26
19	A"	501	453	100.16
20	A"	342	309	253.45
21	A"	95	85	3.76

Unscaled Zero Point Vibrational Energy (zpe) 14592.4 cm^-1
Scaled (by 0.9034) Zero Point Vibrational Energy (zpe) 13182.8 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/CEP-121G*

A	B	C
0.19503	0.12529	0.07628

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

Geometric Data calculated at HF/CEP-121G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.003	-0.799
C2	0.000	0.754
O3	-1.054	1.340
O4	1.007	-1.433
O5	-1.210	-1.312
N6	1.222	1.300
H7	1.315	2.292
H8	2.030	0.718
H9	-1.848	-0.601

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5527	2.3857	1.1877	1.3172	2.4267	3.3575	2.5316	1.8617
C2	1.5527		1.2062	2.4080	2.3941	1.3380	2.0233	2.0303	2.2917
O3	2.3857	1.2062		3.4554	2.6562	2.2763	2.5532	3.1465	2.0970
O4	1.1877	2.4080	3.4554		2.2205	2.7416	3.7380	2.3821	2.9740
O5	1.3172	2.3941	2.6562	2.2205		3.5684	4.4001	3.8234	0.9550
N6	2.4267	1.3380	2.2763	2.7416	3.5684		0.9965	0.9961	3.6106
H7	3.3575	2.0233	2.5532	3.7380	4.4001	0.9965		1.7290	4.2864
H8	2.5316	2.0303	3.1465	2.3821	3.8234	0.9961	1.7290		4.0963
H9	1.8617	2.2917	2.0970	2.9740	0.9550	3.6106	4.2864	4.0963

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	119.169	C1	C2	N6	113.965
C1	O5	H9	108.996	C2	C1	O4	122.408
C2	C1	O5	112.810	C2	N6	H7	119.438
C2	N6	H8	120.177	O3	C2	N6	126.866
O4	C1	O5	124.782	H7	N6	H8	120.385

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/CEP-121G* Charges (e)

Number	Element	Mulliken
1	C	0.391
2	C	0.304
3	O	-0.458
4	O	-0.384
5	O	-0.524
6	N	-0.662
7	H	0.399
8	H	0.428
9	H	0.506

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

	x	y	z	Total
	1.419	2.616	0.000	2.976
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.484	7.859	0.000
y	7.859	-38.785	0.000
z	0.000	0.000	-33.555

Traceless
	x	y	z
x	5.686	7.859	0.000
y	7.859	-6.766	0.000
z	0.000	0.000	1.080

Polar
3z²-r²	2.160
x²-y²	8.302
xy	7.859
xz	0.000
yz	0.000

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

	x	y	z
x	6.475	-0.265	0.000
y	-0.265	5.091	0.000
z	0.000	0.000	3.074

<r²> (average value of r²) Å²

<r²>	112.501
(<r²>)^1/2	10.607

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

using model chemistry: HF/CEP-121G*

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/CEP-121G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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