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/6-311G*

	hartrees
Energy at 0K	-358.559468
Energy at 298.15K	-358.564561
Nuclear repulsion energy	232.279861

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3735	3609	60.35
2	A'	3722	3597	46.40
3	A'	3603	3481	48.78
4	A'	1824	1763	66.58
5	A'	1806	1745	539.79
6	A'	1637	1582	130.13
7	A'	1418	1370	6.20
8	A'	1326	1281	43.25
9	A'	1201	1161	327.28
10	A'	1108	1070	3.28
11	A'	776	749	9.30
12	A'	616	595	74.54
13	A'	528	511	0.53
14	A'	416	402	4.26
15	A'	271	262	14.06
16	A"	840	812	4.85
17	A"	700	676	162.72
18	A"	644	623	11.03
19	A"	443	428	26.92
20	A"	354	342	226.73
21	A"	72	69	3.60

Unscaled Zero Point Vibrational Energy (zpe) 13519.4 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13063.8 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 B3LYP/6-311G*

A	B	C
0.19602	0.12063	0.07468

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.755
C2	-0.056	-0.791
O3	-1.093	-1.413
O4	1.031	1.383
O5	-1.216	1.299
N6	1.194	-1.312
H7	1.311	-2.312
H8	1.997	-0.705
H9	-1.103	2.263

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5471	2.4278	1.2073	1.3327	2.3871	3.3352	2.4740	1.8684
C2	1.5471		1.2095	2.4307	2.3911	1.3539	2.0448	2.0546	3.2287
O3	2.4278	1.2095		3.5114	2.7150	2.2893	2.5671	3.1703	3.6759
O4	1.2073	2.4307	3.5114		2.2491	2.7002	3.7053	2.3010	2.3084
O5	1.3327	2.3911	2.7150	2.2491		3.5538	4.4079	3.7875	0.9703
N6	2.3871	1.3539	2.2893	2.7002	3.5538		1.0064	1.0067	4.2494
H7	3.3352	2.0448	2.5671	3.7053	4.4079	1.0064		1.7465	5.1727
H8	2.4740	2.0546	3.1703	2.3010	3.7875	1.0067	1.7465		4.2920
H9	1.8684	3.2287	3.6759	2.3084	0.9703	4.2494	5.1727	4.2920

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	122.995	C1	C2	N6	110.569
C1	O5	H9	107.398	C2	C1	O4	123.413
C2	C1	O5	112.046	C2	N6	H7	119.343
C2	N6	H8	120.293	O3	C2	N6	126.436
O4	C1	O5	124.541	H7	N6	H8	120.364

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken	ESP
1	C	0.354	0.601
2	C	0.390	0.637
3	O	-0.322	-0.493
4	O	-0.333	-0.517
5	O	-0.464	-0.601
6	N	-0.765	-0.966
7	H	0.362	0.448
8	H	0.377	0.423
9	H	0.401	0.469

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

	x	y	z	Total
	2.230	0.703	0.000	2.338
CHELPG
AIM
ESP	2.232	0.686	0.000	2.335

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-24.285	7.859	0.006
y	7.859	-39.068	0.004
z	0.006	0.004	-33.460

Traceless
	x	y	z
x	11.979	7.859	0.006
y	7.859	-10.196	0.004
z	0.006	0.004	-1.784

Polar
3z²-r²	-3.567
x²-y²	14.783
xy	7.859
xz	0.006
yz	0.004

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

	x	y	z
x	6.214	0.321	0.001
y	0.321	6.596	-0.000
z	0.001	-0.000	2.767

<r²> (average value of r²) Å²

<r²>	141.935
(<r²>)^1/2	11.914

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3LYP/6-311G*

	hartrees
Energy at 0K	-358.565085
Energy at 298.15K	-358.570408
Nuclear repulsion energy	233.704665

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/6-311G*

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3725	3600	65.94
2	A'	3595	3473	61.69
3	A'	3580	3459	100.61
4	A'	1862	1800	225.27
5	A'	1791	1731	336.39
6	A'	1637	1582	76.64
7	A'	1448	1399	242.06
8	A'	1354	1309	340.17
9	A'	1207	1167	19.23
10	A'	1114	1076	2.08
11	A'	802	775	10.55
12	A'	634	613	13.52
13	A'	545	527	1.99
14	A'	410	396	7.10
15	A'	278	268	39.57
16	A"	830	802	1.77
17	A"	756	730	124.22
18	A"	671	649	4.26
19	A"	480	464	175.31
20	A"	399	385	107.93
21	A"	118	114	6.13

Unscaled Zero Point Vibrational Energy (zpe) 13618.1 cm^-1
Scaled (by 0.9663) Zero Point Vibrational Energy (zpe) 13159.2 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 B3LYP/6-311G*

A	B	C
0.19086	0.12602	0.07590

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

Geometric Data calculated at B3LYP/6-311G*

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.010	-0.797
C2	0.000	0.751
O3	-1.067	1.346
O4	1.016	-1.453
O5	-1.225	-1.290
N6	1.228	1.288
H7	1.347	2.288
H8	2.031	0.679
H9	-1.833	-0.525

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5479	2.3983	1.2011	1.3291	2.4153	3.3625	2.5035	1.8623
C2	1.5479		1.2216	2.4263	2.3800	1.3406	2.0438	2.0326	2.2326
O3	2.3983	1.2216		3.4886	2.6406	2.2958	2.5909	3.1691	2.0211
O4	1.2011	2.4263	3.4886		2.2468	2.7489	3.7552	2.3613	2.9962
O5	1.3291	2.3800	2.6406	2.2468		3.5586	4.4062	3.8053	0.9775
N6	2.4153	1.3406	2.2958	2.7489	3.5586		1.0069	1.0079	3.5572
H7	3.3625	2.0438	2.5909	3.7552	4.4062	1.0069		1.7484	4.2447
H8	2.5035	2.0326	3.1691	2.3613	3.8053	1.0079	1.7484		4.0471
H9	1.8623	2.2326	2.0211	2.9962	0.9775	3.5572	4.2447	4.0471

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	119.517	C1	C2	N6	113.276
C1	O5	H9	106.689	C2	C1	O4	123.427
C2	C1	O5	111.405	C2	N6	H7	120.392
C2	N6	H8	119.203	O3	C2	N6	127.207
O4	C1	O5	125.168	H7	N6	H8	120.405

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/6-311G* Charges (e)

Number	Element	Mulliken
1	C	0.396
2	C	0.351
3	O	-0.371
4	O	-0.318
5	O	-0.474
6	N	-0.756
7	H	0.367
8	H	0.385
9	H	0.419

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

	x	y	z	Total
	1.524	2.673	0.000	3.077
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.171	7.213	0.000
y	7.213	-37.682	0.000
z	0.000	0.000	-33.408

Traceless
	x	y	z
x	5.374	7.213	0.000
y	7.213	-5.893	0.000
z	0.000	0.000	0.519

Polar
3z²-r²	1.038
x²-y²	7.511
xy	7.213
xz	0.000
yz	0.000

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

	x	y	z
x	7.028	0.030	0.000
y	0.030	5.569	0.000
z	0.000	0.000	2.752

<r²> (average value of r²) Å²

<r²>	139.771
(<r²>)^1/2	11.822

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

using model chemistry: B3LYP/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: B3LYP/6-311G*

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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