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 B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-358.408407
Energy at 298.15K	-358.413292
HF Energy	-358.408407
Nuclear repulsion energy	231.177040

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3667	3611	72.29
2	A'	3660	3604	56.08
3	A'	3528	3474	40.68
4	A'	1742	1715	72.13
5	A'	1731	1705	507.87
6	A'	1559	1536	104.21
7	A'	1361	1340	4.65
8	A'	1278	1259	52.32
9	A'	1134	1117	283.47
10	A'	1061	1045	4.70
11	A'	744	733	5.65
12	A'	596	587	63.88
13	A'	508	500	0.45
14	A'	400	394	3.67
15	A'	263	259	14.89
16	A"	807	795	4.96
17	A"	657	647	99.38
18	A"	618	609	21.95
19	A"	418	412	6.85
20	A"	311	306	174.16
21	A"	55	55	4.80

Unscaled Zero Point Vibrational Energy (zpe) 13049.6 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 12849.9 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 B97D3/aug-cc-pVTZ

A	B	C
0.19433	0.11935	0.07394

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	-0.051	-0.793
O3	-1.090	-1.426
O4	1.032	1.398
O5	-1.230	1.299
N6	1.201	-1.316
H7	1.315	-2.316
H8	2.003	-0.705
H9	-1.111	2.264

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5538	2.4427	1.2134	1.3432	2.3980	3.3455	2.4816	1.8700
C2	1.5538		1.2170	2.4437	2.4014	1.3562	2.0460	2.0557	3.2357
O3	2.4427	1.2170		3.5324	2.7282	2.2937	2.5651	3.1762	3.6900
O4	1.2134	2.4437	3.5324		2.2651	2.7184	3.7244	2.3158	2.3123
O5	1.3432	2.4014	2.7282	2.2651		3.5701	4.4213	3.8040	0.9726
N6	2.3980	1.3562	2.2937	2.7184	3.5701		1.0070	1.0083	4.2614
H7	3.3455	2.0460	2.5651	3.7244	4.4213	1.0070		1.7517	5.1833
H8	2.4816	2.0557	3.1762	2.3158	3.8040	1.0083	1.7517		4.3028
H9	1.8700	3.2357	3.6900	2.3123	0.9726	4.2614	5.1833	4.3028

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	123.207	C1	C2	N6	110.796
C1	O5	H9	106.607	C2	C1	O4	123.567
C2	C1	O5	111.770	C2	N6	H7	119.203
C2	N6	H8	120.057	O3	C2	N6	125.998
O4	C1	O5	124.663	H7	N6	H8	120.739

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.651
2	C	0.621
3	O	-0.610
4	O	-0.663
5	O	-0.230
6	N	-0.055
7	H	0.032
8	H	0.091
9	H	0.163

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

	x	y	z	Total
	2.133	0.555	0.000	2.204
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.234	-10.303	0.000
y	-10.303	-29.347	0.000
z	0.000	0.000	-33.818

Traceless
	x	y	z
x	-3.652	-10.303	0.000
y	-10.303	5.179	0.000
z	0.000	0.000	-1.527

Polar
3z²-r²	-3.054
x²-y²	-5.887
xy	-10.303
xz	0.000
yz	0.000

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

	x	y	z
x	8.448	-0.224	0.000
y	-0.224	8.020	0.000
z	0.000	0.000	4.568

<r²> (average value of r²) Å²

<r²>	143.446
(<r²>)^1/2	11.977

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B97D3/aug-cc-pVTZ

	hartrees
Energy at 0K	-358.415380
Energy at 298.15K	-358.420526
HF Energy	-358.415380
Nuclear repulsion energy	232.738461

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 B97D3/aug-cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3658	3602	73.28
2	A'	3521	3467	50.32
3	A'	3460	3407	132.26
4	A'	1786	1759	261.58
5	A'	1716	1690	288.34
6	A'	1566	1542	64.32
7	A'	1384	1363	163.58
8	A'	1305	1285	326.30
9	A'	1161	1144	22.70
10	A'	1072	1056	1.51
11	A'	770	758	9.76
12	A'	616	607	11.52
13	A'	525	517	1.79
14	A'	385	379	5.39
15	A'	254	250	43.56
16	A"	809	797	0.17
17	A"	756	745	83.13
18	A"	647	637	2.26
19	A"	449	442	84.17
20	A"	363	357	115.22
21	A"	110	108	7.31

Unscaled Zero Point Vibrational Energy (zpe) 13156.7 cm^-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 12955.4 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 B97D3/aug-cc-pVTZ

A	B	C
0.18972	0.12465	0.07523

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

Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.015	-0.800
C2	0.000	0.752
O3	-1.073	1.350
O4	1.023	-1.466
O5	-1.228	-1.295
N6	1.227	1.300
H7	1.337	2.301
H8	2.033	0.692
H9	-1.817	-0.507

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5520	2.4097	1.2079	1.3375	2.4248	3.3715	2.5105	1.8552
C2	1.5520		1.2286	2.4419	2.3869	1.3437	2.0463	2.0339	2.2108
O3	2.4097	1.2286		3.5100	2.6497	2.3005	2.5906	3.1749	2.0008
O4	1.2079	2.4419	3.5100		2.2571	2.7730	3.7800	2.3831	2.9974
O5	1.3375	2.3869	2.6497	2.2571		3.5721	4.4171	3.8191	0.9839
N6	2.4248	1.3437	2.3005	2.7730	3.5721		1.0074	1.0093	3.5401
H7	3.3715	2.0463	2.5906	3.7800	4.4171	1.0074		1.7530	4.2231
H8	2.5105	2.0339	3.1749	2.3831	3.8191	1.0093	1.7530		4.0330
H9	1.8552	2.2108	2.0008	2.9974	0.9839	3.5401	4.2231	4.0330

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	119.682	C1	C2	N6	113.534
C1	O5	H9	105.082	C2	C1	O4	123.969
C2	C1	O5	111.176	C2	N6	H7	120.322
C2	N6	H8	118.941	O3	C2	N6	126.784
O4	C1	O5	124.855	H7	N6	H8	120.737

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.672
2	C	0.596
3	O	-0.684
4	O	-0.572
5	O	-0.344
6	N	-0.025
7	H	0.039
8	H	0.069
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
	1.561	2.560	0.000	2.998
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.972	7.399	0.000
y	7.399	-37.467	0.000
z	0.000	0.000	-33.729

Traceless
	x	y	z
x	4.626	7.399	0.000
y	7.399	-5.116	0.000
z	0.000	0.000	0.491

Polar
3z²-r²	0.982
x²-y²	6.495
xy	7.399
xz	0.000
yz	0.000

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

	x	y	z
x	8.594	0.108	0.000
y	0.108	7.549	0.000
z	0.000	0.000	4.498

<r²> (average value of r²) Å²

<r²>	140.950
(<r²>)^1/2	11.872

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

using model chemistry: B97D3/aug-cc-pVTZ

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: B97D3/aug-cc-pVTZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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