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/CEP-31G*

	hartrees
Energy at 0K	-70.961149
Energy at 298.15K	-70.965928
Nuclear repulsion energy	123.877878

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3734	3606	70.98
2	A'	3727	3599	70.90
3	A'	3589	3466	62.92
4	A'	1812	1750	36.21
5	A'	1791	1730	614.74
6	A'	1597	1543	111.18
7	A'	1411	1363	12.28
8	A'	1303	1258	43.31
9	A'	1190	1149	328.12
10	A'	1075	1038	3.26
11	A'	767	740	8.76
12	A'	596	576	66.94
13	A'	513	496	0.17
14	A'	404	390	4.23
15	A'	260	251	14.84
16	A"	811	783	5.63
17	A"	660	637	135.70
18	A"	617	595	17.46
19	A"	422	408	0.61
20	A"	248	240	270.37
21	A"	53	51	0.12

Unscaled Zero Point Vibrational Energy (zpe) 13289.5 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12833.7 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/CEP-31G*

A	B	C
0.19093	0.11734	0.07268

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.766
C2	-0.058	-0.800
O3	-1.111	-1.432
O4	1.049	1.401
O5	-1.230	1.320
N6	1.206	-1.333
H7	1.309	-2.344
H8	2.022	-0.725
H9	-1.092	2.291

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5670	2.4625	1.2263	1.3488	2.4207	3.3744	2.5124	1.8753
C2	1.5670		1.2285	2.4637	2.4225	1.3718	2.0621	2.0811	3.2591
O3	2.4625	1.2285		3.5625	2.7542	2.3199	2.5868	3.2122	3.7222
O4	1.2263	2.4637	3.5625		2.2801	2.7384	3.7543	2.3383	2.3183
O5	1.3488	2.4225	2.7542	2.2801		3.6017	4.4578	3.8415	0.9802
N6	2.4207	1.3718	2.3199	2.7384	3.6017		1.0166	1.0172	4.2908
H7	3.3744	2.0621	2.5868	3.7543	4.4578	1.0166		1.7691	5.2197
H8	2.5124	2.0811	3.2122	2.3383	3.8415	1.0172	1.7691		4.3349
H9	1.8753	3.2591	3.7222	2.3183	0.9802	4.2908	5.2197	4.3349

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	123.042	C1	C2	N6	110.742
C1	O5	H9	106.175	C2	C1	O4	123.305
C2	C1	O5	112.151	C2	N6	H7	118.647
C2	N6	H8	120.463	O3	C2	N6	126.216
O4	C1	O5	124.544	H7	N6	H8	120.890

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.164
2	C	-0.126
3	O	-0.083
4	O	-0.121
5	O	-0.257
6	N	-0.372
7	H	0.342
8	H	0.363
9	H	0.418

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

	x	y	z	Total
	2.341	0.639	0.000	2.427
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.417	-7.650	-0.004
y	-7.650	-39.747	0.004
z	-0.004	0.004	-33.692

Traceless
	x	y	z
x	13.303	-7.650	-0.004
y	-7.650	-11.193	0.004
z	-0.004	0.004	-2.110

Polar
3z²-r²	-4.221
x²-y²	16.331
xy	-7.650
xz	-0.004
yz	0.004

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

	x	y	z
x	6.324	-0.199	0.002
y	-0.199	6.861	0.002
z	0.002	0.002	3.072

<r²> (average value of r²) Å²

<r²>	117.120
(<r²>)^1/2	10.822

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3LYP/CEP-31G*

	hartrees
Energy at 0K	-70.966272
Energy at 298.15K	-70.971309
Nuclear repulsion energy	124.792448

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/CEP-31G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3717	3590	83.27
2	A'	3593	3469	130.76
3	A'	3581	3458	66.03
4	A'	1848	1785	230.25
5	A'	1778	1717	371.94
6	A'	1599	1545	69.03
7	A'	1434	1384	227.18
8	A'	1329	1283	360.79
9	A'	1192	1152	16.80
10	A'	1077	1040	4.75
11	A'	790	762	9.93
12	A'	611	590	11.30
13	A'	527	509	2.18
14	A'	393	380	6.57
15	A'	261	252	41.30
16	A"	803	776	0.06
17	A"	712	687	121.94
18	A"	642	620	2.47
19	A"	443	428	57.88
20	A"	316	305	225.50
21	A"	107	103	3.06

Unscaled Zero Point Vibrational Energy (zpe) 13376.5 cm^-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 12917.7 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/CEP-31G*

A	B	C
0.18594	0.12239	0.07381

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

Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.008	-0.808
C2	0.000	0.761
O3	-1.082	1.367
O4	1.030	-1.475
O5	-1.240	-1.310
N6	1.245	1.306
H7	1.354	2.318
H8	2.058	0.693
H9	-1.842	-0.526

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5693	2.4326	1.2200	1.3455	2.4499	3.4032	2.5408	1.8712
C2	1.5693		1.2396	2.4616	2.4138	1.3596	2.0629	2.0592	2.2471
O3	2.4326	1.2396		3.5400	2.6810	2.3278	2.6144	3.2111	2.0400
O4	1.2200	2.4616	3.5400		2.2764	2.7893	3.8061	2.3990	3.0242
O5	1.3455	2.4138	2.6810	2.2764		3.6087	4.4595	3.8587	0.9874
N6	2.4499	1.3596	2.3278	2.7893	3.6087		1.0171	1.0181	3.5902
H7	3.4032	2.0629	2.6144	3.8061	4.4595	1.0171		1.7709	4.2778
H8	2.5408	2.0592	3.2111	2.3990	3.8587	1.0181	1.7709		4.0859
H9	1.8712	2.2471	2.0400	3.0242	0.9874	3.5902	4.2778	4.0859

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	119.543	C1	C2	N6	113.347
C1	O5	H9	105.632	C2	C1	O4	123.409
C2	C1	O5	111.586	C2	N6	H7	119.752
C2	N6	H8	119.309	O3	C2	N6	127.110
O4	C1	O5	125.005	H7	N6	H8	120.938

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)

Number	Element	Mulliken
1	C	-0.129
2	C	-0.152
3	O	-0.152
4	O	-0.099
5	O	-0.272
6	N	-0.335
7	H	0.347
8	H	0.371
9	H	0.422

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

	x	y	z	Total
	1.626	2.752	0.000	3.197
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.859	7.600	0.000
y	7.600	-37.879	0.000
z	0.000	0.000	-33.631

Traceless
	x	y	z
x	5.896	7.600	0.000
y	7.600	-6.134	0.000
z	0.000	0.000	0.238

Polar
3z²-r²	0.476
x²-y²	8.020
xy	7.600
xz	0.000
yz	0.000

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

	x	y	z
x	7.204	-0.076	0.000
y	-0.076	5.864	0.000
z	0.000	0.000	3.059

<r²> (average value of r²) Å²

<r²>	115.071
(<r²>)^1/2	10.727

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

using model chemistry: B3LYP/CEP-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: B3LYP/CEP-31G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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