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 PBEPBE/6-311G**

	hartrees
Energy at 0K	-358.192211
Energy at 298.15K	-358.197164
Nuclear repulsion energy	230.896480

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3644	3610	71.03
2	A'	3630	3597	50.66
3	A'	3501	3470	43.14
4	A'	1767	1751	147.43
5	A'	1746	1730	361.22
6	A'	1541	1527	129.92
7	A'	1365	1352	11.18
8	A'	1278	1266	40.27
9	A'	1146	1136	267.35
10	A'	1060	1051	1.26
11	A'	749	742	8.21
12	A'	592	586	65.55
13	A'	509	504	0.52
14	A'	401	397	4.61
15	A'	260	258	13.86
16	A"	803	795	5.00
17	A"	676	669	115.28
18	A"	633	627	15.59
19	A"	420	416	20.67
20	A"	334	331	186.18
21	A"	74	73	3.31

Unscaled Zero Point Vibrational Energy (zpe) 13063.5 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 12944.6 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 PBEPBE/6-311G**

A	B	C
0.19271	0.11991	0.07392

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.756
C2	-0.057	-0.795
O3	-1.100	-1.429
O4	1.039	1.393
O5	-1.229	1.297
N6	1.203	-1.306
H7	1.333	-2.312
H8	1.998	-0.674
H9	-1.090	2.267

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5524	2.4464	1.2189	1.3430	2.3877	3.3452	2.4572	1.8630
C2	1.5524		1.2207	2.4476	2.3985	1.3601	2.0576	2.0590	3.2317
O3	2.4464	1.2207		3.5414	2.7293	2.3070	2.5891	3.1895	3.6957
O4	1.2189	2.4476	3.5414		2.2702	2.7044	3.7166	2.2787	2.3016
O5	1.3430	2.3985	2.7293	2.2702		3.5631	4.4264	3.7818	0.9793
N6	2.3877	1.3601	2.3070	2.7044	3.5631		1.0140	1.0159	4.2458
H7	3.3452	2.0576	2.5891	3.7166	4.4264	1.0140		1.7679	5.1806
H8	2.4572	2.0590	3.1895	2.2787	3.7818	1.0159	1.7679		4.2645
H9	1.8630	3.2317	3.6957	2.3016	0.9793	4.2458	5.1806	4.2645

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	123.378	C1	C2	N6	109.960
C1	O5	H9	105.617	C2	C1	O4	123.619
C2	C1	O5	111.662	C2	N6	H7	119.440
C2	N6	H8	119.428	O3	C2	N6	126.662
O4	C1	O5	124.718	H7	N6	H8	121.132

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.288
2	C	0.252
3	O	-0.295
4	O	-0.311
5	O	-0.250
6	N	-0.414
7	H	0.237
8	H	0.245
9	H	0.248

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

	x	y	z	Total
	2.135	0.634	0.000	2.227
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.651	-9.956	0.000
y	-9.956	-28.475	0.000
z	0.000	0.000	-33.439

Traceless
	x	y	z
x	-3.694	-9.956	0.000
y	-9.956	5.570	0.000
z	0.000	0.000	-1.876

Polar
3z²-r²	-3.751
x²-y²	-6.176
xy	-9.956
xz	0.000
yz	0.000

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

	x	y	z
x	7.097	-0.333	0.000
y	-0.333	6.589	0.000
z	0.000	0.000	2.905

<r²> (average value of r²) Å²

<r²>	143.063
(<r²>)^1/2	11.961

Conformer 2 (H in)

Jump to S1C1

Energy calculated at PBEPBE/6-311G**

	hartrees
Energy at 0K	-358.199415
Energy at 298.15K	-358.204622
Nuclear repulsion energy	232.622994

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 PBEPBE/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3635	3602	76.40
2	A'	3495	3463	53.71
3	A'	3381	3351	154.81
4	A'	1802	1785	226.85
5	A'	1739	1723	248.89
6	A'	1546	1531	74.73
7	A'	1397	1384	267.02
8	A'	1314	1302	237.57
9	A'	1171	1160	12.51
10	A'	1068	1058	4.95
11	A'	778	771	9.14
12	A'	614	608	9.96
13	A'	528	523	1.33
14	A'	390	387	7.96
15	A'	263	261	42.77
16	A"	802	794	20.30
17	A"	771	764	71.70
18	A"	660	654	1.43
19	A"	454	449	125.24
20	A"	375	372	100.59
21	A"	122	121	5.05

Unscaled Zero Point Vibrational Energy (zpe) 13151.2 cm^-1
Scaled (by 0.9909) Zero Point Vibrational Energy (zpe) 13031.6 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 PBEPBE/6-311G**

A	B	C
0.18770	0.12592	0.07536

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

Geometric Data calculated at PBEPBE/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.014	-0.800
C2	0.000	0.750
O3	-1.081	1.345
O4	1.027	-1.467
O5	-1.234	-1.280
N6	1.233	1.290
H7	1.358	2.296
H8	2.031	0.660
H9	-1.799	-0.463

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5502	2.4085	1.2130	1.3375	2.4194	3.3755	2.4904	1.8443
C2	1.5502		1.2340	2.4434	2.3760	1.3457	2.0579	2.0333	2.1700
O3	2.4085	1.2340		3.5146	2.6298	2.3143	2.6176	3.1867	1.9457
O4	1.2130	2.4434	3.5146		2.2692	2.7646	3.7780	2.3524	2.9994
O5	1.3375	2.3760	2.6298	2.2692		3.5625	4.4171	3.7987	0.9934
N6	2.4194	1.3457	2.3143	2.7646	3.5625		1.0143	1.0170	3.5022
H7	3.3755	2.0579	2.6176	3.7780	4.4171	1.0143		1.7694	4.1930
H8	2.4904	2.0333	3.1867	2.3524	3.7987	1.0170	1.7694		3.9919
H9	1.8443	2.1700	1.9457	2.9994	0.9934	3.5022	4.1930	3.9919

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	119.352	C1	C2	N6	113.138
C1	O5	H9	103.623	C2	C1	O4	123.871
C2	C1	O5	110.519	C2	N6	H7	120.735
C2	N6	H8	118.094	O3	C2	N6	127.510
O4	C1	O5	125.609	H7	N6	H8	121.171

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.299
2	C	0.240
3	O	-0.342
4	O	-0.296
5	O	-0.245
6	N	-0.400
7	H	0.241
8	H	0.253
9	H	0.250

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

	x	y	z	Total
	1.610	2.650	0.000	3.101
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.418	7.050	0.000
y	7.050	-36.940	0.000
z	0.000	0.000	-33.371

Traceless
	x	y	z
x	4.737	7.050	0.000
y	7.050	-5.045	0.000
z	0.000	0.000	0.308

Polar
3z²-r²	0.615
x²-y²	6.521
xy	7.050
xz	0.000
yz	0.000

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

	x	y	z
x	7.402	0.154	0.000
y	0.154	6.003	0.000
z	0.000	0.000	2.885

<r²> (average value of r²) Å²

<r²>	140.384
(<r²>)^1/2	11.848

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

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

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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