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 B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-358.379385
Energy at 298.15K	-358.384457
Nuclear repulsion energy	233.495921

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3789	3629	77.15
2	A'	3776	3616	83.67
3	A'	3628	3475	60.03
4	A'	1866	1787	80.96
5	A'	1848	1770	462.89
6	A'	1599	1531	126.85
7	A'	1443	1382	29.13
8	A'	1327	1271	62.78
9	A'	1198	1147	250.98
10	A'	1102	1055	2.22
11	A'	786	753	9.52
12	A'	608	582	72.24
13	A'	530	507	0.25
14	A'	417	399	5.13
15	A'	267	256	14.40
16	A"	847	811	4.45
17	A"	690	661	116.05
18	A"	646	619	22.46
19	A"	443	425	14.65
20	A"	328	314	182.61
21	A"	77	74	3.23

Unscaled Zero Point Vibrational Energy (zpe) 13607.3 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13031.7 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 B1B95/6-31G(2df,p)

A	B	C
0.19682	0.12274	0.07560

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.748
C2	-0.058	-0.788
O3	-1.094	-1.407
O4	1.031	1.370
O5	-1.211	1.288
N6	1.189	-1.296
H7	1.322	-2.290
H8	1.971	-0.664
H9	-1.084	2.247

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5376	2.4169	1.2043	1.3260	2.3650	3.3140	2.4254	1.8495
C2	1.5376		1.2064	2.4177	2.3750	1.3466	2.0401	2.0331	3.2037
O3	2.4169	1.2064		3.4969	2.6977	2.2855	2.5724	3.1536	3.6537
O4	1.2043	2.4177	3.4969		2.2440	2.6708	3.6722	2.2415	2.2899
O5	1.3260	2.3750	2.6977	2.2440		3.5269	4.3846	3.7339	0.9669
N6	2.3650	1.3466	2.2855	2.6708	3.5269		1.0035	1.0051	4.2093
H7	3.3140	2.0401	2.5724	3.6722	4.3846	1.0035		1.7507	5.1359
H8	2.4254	2.0331	3.1536	2.2415	3.7339	1.0051	1.7507		4.2205
H9	1.8495	3.2037	3.6537	2.2899	0.9669	4.2093	5.1359	4.2205

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	123.023	C1	C2	N6	109.989
C1	O5	H9	106.479	C2	C1	O4	123.252
C2	C1	O5	111.861	C2	N6	H7	119.771
C2	N6	H8	118.943	O3	C2	N6	126.987
O4	C1	O5	124.888	H7	N6	H8	121.287

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.385
2	C	0.343
3	O	-0.349
4	O	-0.364
5	O	-0.363
6	N	-0.555
7	H	0.286
8	H	0.297
9	H	0.321

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

	x	y	z	Total
	2.058	0.664	0.000	2.163
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.942	-9.745	0.000
y	-9.745	-27.692	0.000
z	0.000	0.000	-32.605

Traceless
	x	y	z
x	-3.794	-9.745	0.000
y	-9.745	5.582	0.000
z	0.000	0.000	-1.788

Polar
3z²-r²	-3.576
x²-y²	-6.250
xy	-9.745
xz	0.000
yz	0.000

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

	x	y	z
x	6.717	-0.229	0.000
y	-0.229	6.269	0.000
z	0.000	0.000	3.087

<r²> (average value of r²) Å²

<r²>	139.871
(<r²>)^1/2	11.827

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B1B95/6-31G(2df,p)

	hartrees
Energy at 0K	-358.387668
Energy at 298.15K	-358.393030
Nuclear repulsion energy	235.231328

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 B1B95/6-31G(2df,p)

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3764	3604	94.03
2	A'	3617	3464	75.99
3	A'	3585	3433	145.68
4	A'	1904	1823	232.11
5	A'	1836	1758	278.56
6	A'	1598	1530	75.04
7	A'	1464	1402	260.23
8	A'	1362	1304	296.74
9	A'	1237	1185	2.91
10	A'	1101	1055	5.41
11	A'	818	784	8.40
12	A'	630	604	11.97
13	A'	548	525	1.68
14	A'	410	393	9.12
15	A'	280	268	42.00
16	A"	843	808	0.18
17	A"	791	758	88.44
18	A"	680	651	0.93
19	A"	483	463	122.41
20	A"	384	368	102.33
21	A"	127	122	5.60

Unscaled Zero Point Vibrational Energy (zpe) 13730.3 cm^-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 13149.5 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 B1B95/6-31G(2df,p)

A	B	C
0.19141	0.12908	0.07709

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

Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.008	-0.791
C2	0.000	0.745
O3	-1.066	1.335
O4	1.012	-1.446
O5	-1.224	-1.265
N6	1.228	1.267
H7	1.368	2.261
H8	2.006	0.628
H9	-1.792	-0.468

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5359	2.3815	1.1994	1.3199	2.3921	3.3412	2.4511	1.8286
C2	1.5359		1.2181	2.4136	2.3533	1.3339	2.0419	2.0095	2.1640
O3	2.3815	1.2181		3.4717	2.6046	2.2944	2.6040	3.1520	1.9437
O4	1.1994	2.4136	3.4717		2.2440	2.7213	3.7238	2.3001	2.9702
O5	1.3199	2.3533	2.6046	2.2440		3.5242	4.3761	3.7442	0.9785
N6	2.3921	1.3339	2.2944	2.7213	3.5242		1.0039	1.0067	3.4825
H7	3.3412	2.0419	2.6040	3.7238	4.3761	1.0039		1.7525	4.1753
H8	2.4511	2.0095	3.1520	2.3001	3.7442	1.0067	1.7525		3.9532
H9	1.8286	2.1640	1.9437	2.9702	0.9785	3.4825	4.1753	3.9532

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	119.256	C1	C2	N6	112.740
C1	O5	H9	104.435	C2	C1	O4	123.392
C2	C1	O5	110.752	C2	N6	H7	121.077
C2	N6	H8	117.623	O3	C2	N6	128.004
O4	C1	O5	125.856	H7	N6	H8	121.300

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)

Number	Element	Mulliken
1	C	0.404
2	C	0.345
3	O	-0.397
4	O	-0.355
5	O	-0.378
6	N	-0.553
7	H	0.292
8	H	0.305
9	H	0.337

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

	x	y	z	Total
	1.512	2.500	0.000	2.922
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-29.759	6.906	0.000
y	6.906	-35.918	0.000
z	0.000	0.000	-32.569

Traceless
	x	y	z
x	4.485	6.906	0.000
y	6.906	-4.754	0.000
z	0.000	0.000	0.269

Polar
3z²-r²	0.539
x²-y²	6.159
xy	6.906
xz	0.000
yz	0.000

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

	x	y	z
x	7.008	0.072	0.000
y	0.072	5.831	0.000
z	0.000	0.000	3.077

<r²> (average value of r²) Å²

<r²>	137.211
(<r²>)^1/2	11.714

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

using model chemistry: B1B95/6-31G(2df,p)

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: B1B95/6-31G(2df,p)

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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