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 B97D3/6-31+G**

	hartrees
Energy at 0K	-358.282148
Energy at 298.15K	-358.287043
HF Energy	-358.282148
Nuclear repulsion energy	230.333702

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3684	3621	75.70
2	A'	3671	3608	60.87
3	A'	3536	3475	46.53
4	A'	1754	1724	94.48
5	A'	1740	1710	507.03
6	A'	1571	1544	108.81
7	A'	1370	1347	8.24
8	A'	1282	1260	62.35
9	A'	1146	1126	278.33
10	A'	1067	1048	3.67
11	A'	749	736	6.31
12	A'	594	584	65.43
13	A'	509	500	0.52
14	A'	404	397	4.36
15	A'	264	260	14.54
16	A"	797	783	6.58
17	A"	664	652	123.44
18	A"	620	609	14.29
19	A"	418	411	10.34
20	A"	329	324	213.20
21	A"	58	57	4.77

Unscaled Zero Point Vibrational Energy (zpe) 13112.5 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 12887.0 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 B97D3/6-31+G**

A	B	C
0.19268	0.11873	0.07346

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	-0.053	-0.792
O3	-1.101	-1.428
O4	1.042	1.399
O5	-1.230	1.305
N6	1.201	-1.322
H7	1.309	-2.327
H8	2.012	-0.716
H9	-1.105	2.274

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5536	2.4493	1.2226	1.3451	2.4039	3.3535	2.4960	1.8742
C2	1.5536		1.2256	2.4501	2.4054	1.3610	2.0517	2.0664	3.2419
O3	2.4493	1.2256		3.5476	2.7361	2.3041	2.5720	3.1932	3.7015
O4	1.2226	2.4501	3.5476		2.2738	2.7263	3.7363	2.3277	2.3188
O5	1.3451	2.4054	2.7361	2.2738		3.5794	4.4317	3.8207	0.9764
N6	2.4039	1.3610	2.3041	2.7263	3.5794		1.0109	1.0125	4.2721
H7	3.3535	2.0517	2.5720	3.7363	4.4317	1.0109		1.7578	5.1960
H8	2.4960	2.0664	3.1932	2.3277	3.8207	1.0125	1.7578		4.3199
H9	1.8742	3.2419	3.7015	2.3188	0.9764	4.2721	5.1960	4.3199

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	123.001	C1	C2	N6	111.426
C1	O5	H9	106.900	C2	C1	O4	123.591
C2	C1	O5	112.263	C2	N6	H7	119.231
C2	N6	H8	120.192	O3	C2	N6	125.573
O4	C1	O5	124.147	H7	N6	H8	120.577

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.385
2	C	0.442
3	O	-0.489
4	O	-0.465
5	O	-0.376
6	N	-0.528
7	H	0.330
8	H	0.332
9	H	0.369

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

	x	y	z	Total
	2.260	0.610	0.000	2.341
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.563	-10.621	0.000
y	-10.621	-29.197	0.000
z	0.000	0.000	-34.162

Traceless
	x	y	z
x	-3.883	-10.621	0.000
y	-10.621	5.665	0.000
z	0.000	0.000	-1.782

Polar
3z²-r²	-3.565
x²-y²	-6.365
xy	-10.621
xz	0.000
yz	0.000

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

	x	y	z
x	8.154	-0.071	0.000
y	-0.071	7.337	0.000
z	0.000	0.000	3.962

<r²> (average value of r²) Å²

<r²>	144.350
(<r²>)^1/2	12.015

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B97D3/6-31+G**

	hartrees
Energy at 0K	-358.288322
Energy at 298.15K	-358.293433
HF Energy	-358.288322
Nuclear repulsion energy	231.768541

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 B97D3/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3612	80.27
2	A'	3529	3468	57.37
3	A'	3482	3422	132.40
4	A'	1795	1764	252.67
5	A'	1729	1700	314.37
6	A'	1572	1545	67.30
7	A'	1388	1364	140.75
8	A'	1304	1281	374.77
9	A'	1166	1146	11.08
10	A'	1072	1054	3.48
11	A'	771	758	10.19
12	A'	610	600	11.08
13	A'	525	516	1.94
14	A'	385	378	5.47
15	A'	253	248	44.39
16	A"	788	774	4.65
17	A"	740	728	99.58
18	A"	646	635	2.98
19	A"	447	440	119.38
20	A"	376	370	124.20
21	A"	109	107	7.65

Unscaled Zero Point Vibrational Energy (zpe) 13180.6 cm^-1
Scaled (by 0.9828) Zero Point Vibrational Energy (zpe) 12953.9 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 B97D3/6-31+G**

A	B	C
0.18803	0.12379	0.07465

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

Geometric Data calculated at B97D3/6-31+G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.013	-0.801
C2	0.000	0.753
O3	-1.080	1.355
O4	1.031	-1.467
O5	-1.230	-1.304
N6	1.230	1.304
H7	1.336	2.310
H8	2.043	0.699
H9	-1.832	-0.523

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5537	2.4175	1.2165	1.3408	2.4317	3.3805	2.5242	1.8659
C2	1.5537		1.2370	2.4475	2.3968	1.3482	2.0516	2.0439	2.2326
O3	2.4175	1.2370		3.5246	2.6640	2.3112	2.5977	3.1917	2.0233
O4	1.2165	2.4475	3.5246		2.2663	2.7785	3.7895	2.3912	3.0145
O5	1.3408	2.3968	2.6640	2.2663		3.5856	4.4324	3.8375	0.9866
N6	2.4317	1.3482	2.3112	2.7785	3.5856		1.0114	1.0134	3.5662
H7	3.3805	2.0516	2.5977	3.7895	4.4324	1.0114		1.7595	4.2499
H8	2.5242	2.0439	3.1917	2.3912	3.8375	1.0134	1.7595		4.0635
H9	1.8659	2.2326	2.0233	3.0145	0.9866	3.5662	4.2499	4.0635

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	119.552	C1	C2	N6	113.908
C1	O5	H9	105.502	C2	C1	O4	123.604
C2	C1	O5	111.880	C2	N6	H7	120.307
C2	N6	H8	119.030	O3	C2	N6	126.540
O4	C1	O5	124.517	H7	N6	H8	120.663

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-31+G** Charges (e)

Number	Element	Mulliken
1	C	0.456
2	C	0.406
3	O	-0.540
4	O	-0.461
5	O	-0.382
6	N	-0.520
7	H	0.333
8	H	0.338
9	H	0.370

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

	x	y	z	Total
	1.596	2.686	0.000	3.125
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.817	7.616	0.000
y	7.616	-38.190	0.000
z	0.000	0.000	-34.078

Traceless
	x	y	z
x	5.317	7.616	0.000
y	7.616	-5.743	0.000
z	0.000	0.000	0.426

Polar
3z²-r²	0.851
x²-y²	7.374
xy	7.616
xz	0.000
yz	0.000

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

	x	y	z
x	8.307	-0.024	0.000
y	-0.024	6.934	0.000
z	0.000	0.000	3.915

<r²> (average value of r²) Å²

<r²>	142.089
(<r²>)^1/2	11.920

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

using model chemistry: B97D3/6-31+G**

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: B97D3/6-31+G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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