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 B97D3/6-311G**

	hartrees
Energy at 0K	-358.364693
Energy at 298.15K	-358.369605
HF Energy	-358.364693
Nuclear repulsion energy	231.068801

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3675	3623	80.07
2	A'	3674	3622	36.01
3	A'	3533	3482	40.50
4	A'	1768	1743	121.56
5	A'	1749	1724	408.18
6	A'	1563	1541	120.32
7	A'	1367	1348	6.17
8	A'	1284	1266	42.03
9	A'	1147	1130	294.64
10	A'	1066	1051	2.43
11	A'	748	738	7.11
12	A'	599	590	66.19
13	A'	511	504	0.55
14	A'	402	396	3.99
15	A'	262	258	14.07
16	A"	807	795	4.69
17	A"	670	661	116.95
18	A"	627	618	18.00
19	A"	417	411	10.19
20	A"	311	307	200.62
21	A"	63	62	3.01

Unscaled Zero Point Vibrational Energy (zpe) 13122.0 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 12934.4 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 B97D3/6-311G**

A	B	C
0.19374	0.11947	0.07390

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.758
C2	-0.055	-0.795
O3	-1.094	-1.428
O4	1.034	1.396
O5	-1.230	1.300
N6	1.203	-1.312
H7	1.323	-2.313
H8	2.002	-0.694
H9	-1.098	2.263

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5542	2.4445	1.2147	1.3436	2.3944	3.3447	2.4729	1.8629
C2	1.5542		1.2169	2.4466	2.4017	1.3598	2.0505	2.0589	3.2314
O3	2.4445	1.2169		3.5358	2.7306	2.3001	2.5745	3.1817	3.6911
O4	1.2147	2.4466	3.5358		2.2655	2.7134	3.7210	2.3032	2.3010
O5	1.3436	2.4017	2.7306	2.2655		3.5691	4.4240	3.7968	0.9729
N6	2.3944	1.3598	2.3001	2.7134	3.5691		1.0088	1.0100	4.2516
H7	3.3447	2.0505	2.5745	3.7210	4.4240	1.0088		1.7563	5.1777
H8	2.4729	2.0589	3.1817	2.3032	3.7968	1.0100	1.7563		4.2838
H9	1.8629	3.2314	3.6911	2.3010	0.9729	4.2516	5.1777	4.2838

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	123.171	C1	C2	N6	110.905
C1	O5	H9	106.010	C2	C1	O4	123.695
C2	C1	O5	112.128	C2	N6	H7	119.283
C2	N6	H8	119.902	O3	C2	N6	125.924
O4	C1	O5	124.176	H7	N6	H8	120.815

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.322
2	C	0.275
3	O	-0.317
4	O	-0.331
5	O	-0.270
6	N	-0.419
7	H	0.239
8	H	0.248
9	H	0.253

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

	x	y	z	Total
	2.156	0.601	0.000	2.238
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-34.565	-10.006	0.000
y	-10.006	-28.423	0.000
z	0.000	0.000	-33.167

Traceless
	x	y	z
x	-3.770	-10.006	0.000
y	-10.006	5.443	0.000
z	0.000	0.000	-1.673

Polar
3z²-r²	-3.347
x²-y²	-6.142
xy	-10.006
xz	0.000
yz	0.000

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

	x	y	z
x	7.018	-0.294	0.000
y	-0.294	6.507	0.000
z	0.000	0.000	2.899

<r²> (average value of r²) Å²

<r²>	143.014
(<r²>)^1/2	11.959

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B97D3/6-311G**

	hartrees
Energy at 0K	-358.371346
Energy at 298.15K	-358.376522
HF Energy	-358.371346
Nuclear repulsion energy	232.650511

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 B97D3/6-311G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3665	3613	70.32
2	A'	3526	3476	50.20
3	A'	3468	3418	136.29
4	A'	1805	1779	221.23
5	A'	1738	1713	275.40
6	A'	1573	1551	71.96
7	A'	1397	1377	238.99
8	A'	1316	1297	268.32
9	A'	1167	1150	25.36
10	A'	1080	1065	2.15
11	A'	775	764	9.77
12	A'	619	610	11.56
13	A'	530	522	1.56
14	A'	392	386	5.47
15	A'	264	261	43.00
16	A"	802	791	5.35
17	A"	755	744	90.05
18	A"	656	647	2.83
19	A"	448	442	102.08
20	A"	361	356	128.92
21	A"	114	112	5.21

Unscaled Zero Point Vibrational Energy (zpe) 13226.1 cm^-1
Scaled (by 0.9857) Zero Point Vibrational Energy (zpe) 13037.0 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 B97D3/6-311G**

A	B	C
0.18889	0.12500	0.07522

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

Geometric Data calculated at B97D3/6-311G**

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.013	-0.801
C2	0.000	0.752
O3	-1.074	1.352
O4	1.022	-1.467
O5	-1.233	-1.289
N6	1.232	1.294
H7	1.349	2.296
H8	2.034	0.677
H9	-1.810	-0.492

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5534	2.4115	1.2088	1.3379	2.4241	3.3733	2.5035	1.8493
C2	1.5534		1.2296	2.4428	2.3848	1.3462	2.0504	2.0349	2.1968
O3	2.4115	1.2296		3.5120	2.6458	2.3067	2.6002	3.1795	1.9857
O4	1.2088	2.4428	3.5120		2.2618	2.7685	3.7771	2.3703	2.9953
O5	1.3379	2.3848	2.6458	2.2618		3.5707	4.4184	3.8125	0.9844
N6	2.4241	1.3462	2.3067	2.7685	3.5707		1.0092	1.0111	3.5283
H7	3.3733	2.0504	2.6002	3.7771	4.4184	1.0092		1.7581	4.2140
H8	2.5035	2.0349	3.1795	2.3703	3.8125	1.0111	1.7581		4.0178
H9	1.8493	2.1968	1.9857	2.9953	0.9844	3.5283	4.2140	4.0178

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	119.633	C1	C2	N6	113.524
C1	O5	H9	104.045	C2	C1	O4	123.828
C2	C1	O5	111.321	C2	N6	H7	120.396
C2	N6	H8	118.698	O3	C2	N6	126.843
O4	C1	O5	124.851	H7	N6	H8	120.906

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311G** Charges (e)

Number	Element	Mulliken
1	C	0.335
2	C	0.260
3	O	-0.363
4	O	-0.315
5	O	-0.267
6	N	-0.405
7	H	0.242
8	H	0.255
9	H	0.258

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

	x	y	z	Total
	1.576	2.607	0.000	3.047
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.214	7.135	0.000
y	7.135	-36.986	0.000
z	0.000	0.000	-33.108

Traceless
	x	y	z
x	4.833	7.135	0.000
y	7.135	-5.325	0.000
z	0.000	0.000	0.492

Polar
3z²-r²	0.985
x²-y²	6.772
xy	7.135
xz	0.000
yz	0.000

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

	x	y	z
x	7.321	0.120	0.000
y	0.120	5.951	0.000
z	0.000	0.000	2.880

<r²> (average value of r²) Å²

<r²>	140.544
(<r²>)^1/2	11.855

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

using model chemistry: B97D3/6-311G**

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: B97D3/6-311G**

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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