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)

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Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-358.397990
Energy at 298.15K	-358.402894
HF Energy	-358.397990
Nuclear repulsion energy	230.961168

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3669	3617	72.50
2	A'	3663	3610	53.48
3	A'	3530	3479	45.32
4	A'	1752	1727	112.12
5	A'	1739	1713	452.18
6	A'	1567	1545	113.19
7	A'	1360	1341	4.83
8	A'	1280	1262	55.37
9	A'	1135	1119	287.46
10	A'	1066	1050	5.34
11	A'	743	733	6.33
12	A'	601	592	62.47
13	A'	509	502	0.71
14	A'	403	397	4.15
15	A'	266	262	14.49
16	A"	799	787	5.80
17	A"	658	648	116.01
18	A"	617	608	21.32
19	A"	416	410	15.81
20	A"	336	331	199.20
21	A"	52	51	4.69

Unscaled Zero Point Vibrational Energy (zpe) 13079.6 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 12891.3 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/TZVP

A	B	C
0.19403	0.11907	0.07379

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.761
C2	-0.052	-0.795
O3	-1.091	-1.428
O4	1.034	1.399
O5	-1.230	1.301
N6	1.201	-1.316
H7	1.316	-2.318
H8	2.007	-0.707
H9	-1.112	2.268

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5568	2.4466	1.2143	1.3435	2.3996	3.3487	2.4863	1.8720
C2	1.5568		1.2171	2.4474	2.4039	1.3579	2.0478	2.0610	3.2402
O3	2.4466	1.2171		3.5366	2.7328	2.2956	2.5666	3.1811	3.6961
O4	1.2143	2.4474	3.5366		2.2661	2.7198	3.7273	2.3193	2.3144
O5	1.3435	2.4039	2.7328	2.2661		3.5723	4.4250	3.8091	0.9740
N6	2.3996	1.3579	2.2956	2.7198	3.5723		1.0085	1.0099	4.2652
H7	3.3487	2.0478	2.5666	3.7273	4.4250	1.0085		1.7531	5.1885
H8	2.4863	2.0610	3.1811	2.3193	3.8091	1.0099	1.7531		4.3092
H9	1.8720	3.2402	3.6961	2.3144	0.9740	4.2652	5.1885	4.3092

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	123.314	C1	C2	N6	110.648
C1	O5	H9	106.668	C2	C1	O4	123.592
C2	C1	O5	111.750	C2	N6	H7	119.108
C2	N6	H8	120.308	O3	C2	N6	126.038
O4	C1	O5	124.658	H7	N6	H8	120.584

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.167
2	C	0.146
3	O	-0.277
4	O	-0.299
5	O	-0.201
6	N	-0.339
7	H	0.251
8	H	0.266
9	H	0.286

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

	x	y	z	Total
	2.223	0.620	0.000	2.308
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-35.267	-10.467	0.000
y	-10.467	-28.906	0.000
z	0.000	0.000	-33.718

Traceless
	x	y	z
x	-3.955	-10.467	0.000
y	-10.467	5.587	0.000
z	0.000	0.000	-1.632

Polar
3z²-r²	-3.264
x²-y²	-6.361
xy	-10.467
xz	0.000
yz	0.000

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

	x	y	z
x	7.662	-0.127	0.000
y	-0.127	6.867	0.000
z	0.000	0.000	3.528

<r²> (average value of r²) Å²

<r²>	143.594
(<r²>)^1/2	11.983

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B97D3/TZVP

	hartrees
Energy at 0K	-358.404359
Energy at 298.15K	-358.409476
HF Energy	-358.404359
Nuclear repulsion energy	232.463853

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/TZVP

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3659	3607	75.00
2	A'	3523	3472	55.65
3	A'	3464	3414	133.69
4	A'	1795	1769	242.40
5	A'	1725	1700	296.33
6	A'	1571	1548	71.01
7	A'	1379	1359	143.74
8	A'	1302	1284	352.21
9	A'	1154	1138	20.39
10	A'	1074	1059	2.29
11	A'	766	755	10.49
12	A'	618	609	10.78
13	A'	525	518	1.69
14	A'	381	376	4.88
15	A'	248	244	46.18
16	A"	794	782	3.23
17	A"	745	734	99.81
18	A"	645	636	2.00
19	A"	445	439	135.62
20	A"	380	375	100.78
21	A"	103	102	7.02

Unscaled Zero Point Vibrational Energy (zpe) 13148.5 cm^-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 12959.2 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/TZVP

A	B	C
0.18943	0.12422	0.07502

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

Geometric Data calculated at B97D3/TZVP

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.014	-0.802
C2	0.000	0.754
O3	-1.073	1.353
O4	1.023	-1.467
O5	-1.229	-1.298
N6	1.228	1.301
H7	1.337	2.304
H8	2.038	0.695
H9	-1.822	-0.511

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5567	2.4141	1.2080	1.3386	2.4285	3.3764	2.5172	1.8588
C2	1.5567		1.2290	2.4457	2.3921	1.3445	2.0471	2.0385	2.2180
O3	2.4141	1.2290		3.5138	2.6553	2.3023	2.5917	3.1798	2.0086
O4	1.2080	2.4457	3.5138		2.2583	2.7758	3.7844	2.3887	3.0007
O5	1.3386	2.3921	2.6553	2.2583		3.5767	4.4228	3.8267	0.9847
N6	2.4285	1.3445	2.3023	2.7758	3.5767		1.0091	1.0109	3.5476
H7	3.3764	2.0471	2.5917	3.7844	4.4228	1.0091		1.7547	4.2314
H8	2.5172	2.0385	3.1798	2.3887	3.8267	1.0109	1.7547		4.0433
H9	1.8588	2.2180	2.0086	3.0007	0.9847	3.5476	4.2314	4.0433

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	119.671	C1	C2	N6	113.460
C1	O5	H9	105.254	C2	C1	O4	123.925
C2	C1	O5	111.202	C2	N6	H7	120.193
C2	N6	H8	119.198	O3	C2	N6	126.870
O4	C1	O5	124.873	H7	N6	H8	120.609

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)

Number	Element	Mulliken
1	C	0.186
2	C	0.147
3	O	-0.343
4	O	-0.287
5	O	-0.210
6	N	-0.309
7	H	0.254
8	H	0.273
9	H	0.290

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

	x	y	z	Total
	1.606	2.682	0.000	3.127
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.694	7.448	0.000
y	7.448	-37.841	0.000
z	0.000	0.000	-33.642

Traceless
	x	y	z
x	5.048	7.448	0.000
y	7.448	-5.673	0.000
z	0.000	0.000	0.625

Polar
3z²-r²	1.250
x²-y²	7.148
xy	7.448
xz	0.000
yz	0.000

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

	x	y	z
x	7.892	0.011	0.000
y	0.011	6.430	0.000
z	0.000	0.000	3.486

<r²> (average value of r²) Å²

<r²>	141.283
(<r²>)^1/2	11.886

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

using model chemistry: B97D3/TZVP

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/TZVP

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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