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 B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-358.363366
Energy at 298.15K	-358.368380
HF Energy	-357.964834
Nuclear repulsion energy	232.565549

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3756	3604	94.69
2	A'	3753	3600	75.11
3	A'	3611	3464	62.53
4	A'	1802	1729	48.27
5	A'	1785	1713	511.93
6	A'	1605	1540	108.79
7	A'	1428	1370	12.73
8	A'	1324	1270	59.13
9	A'	1184	1136	284.28
10	A'	1096	1051	3.28
11	A'	779	748	6.76
12	A'	612	587	70.70
13	A'	528	507	0.28
14	A'	415	399	3.87
15	A'	271	260	14.84
16	A"	837	803	5.24
17	A"	674	647	110.04
18	A"	632	606	25.33
19	A"	435	418	5.26
20	A"	306	294	192.33
21	A"	63	61	3.05

Unscaled Zero Point Vibrational Energy (zpe) 13447.3 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 12901.4 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 B2PLYP/cc-pVTZ

A	B	C
0.19602	0.12130	0.07493

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.752
C2	-0.053	-0.787
O3	-1.093	-1.410
O4	1.033	1.380
O5	-1.218	1.294
N6	1.192	-1.308
H7	1.306	-2.305
H8	1.987	-0.696
H9	-1.090	2.254

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5391	2.4221	1.2097	1.3333	2.3798	3.3240	2.4588	1.8557
C2	1.5391		1.2124	2.4241	2.3840	1.3500	2.0381	2.0426	3.2121
O3	2.4221	1.2124		3.5082	2.7060	2.2874	2.5613	3.1622	3.6634
O4	1.2097	2.4241	3.5082		2.2534	2.6932	3.6953	2.2851	2.2957
O5	1.3333	2.3840	2.7060	2.2534		3.5464	4.3956	3.7728	0.9689
N6	2.3798	1.3500	2.2874	2.6932	3.5464		1.0031	1.0037	4.2300
H7	3.3240	2.0381	2.5613	3.6953	4.3956	1.0031		1.7468	5.1499
H8	2.4588	2.0426	3.1622	2.2851	3.7728	1.0037	1.7468		4.2626
H9	1.8557	3.2121	3.6634	2.2957	0.9689	4.2300	5.1499	4.2626

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	122.909	C1	C2	N6	110.748
C1	O5	H9	106.347	C2	C1	O4	123.299
C2	C1	O5	111.992	C2	N6	H7	119.293
C2	N6	H8	119.691	O3	C2	N6	126.343
O4	C1	O5	124.709	H7	N6	H8	121.016

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.330
2	C	0.212
3	O	-0.327
4	O	-0.345
5	O	-0.239
6	N	-0.247
7	H	0.184
8	H	0.198
9	H	0.235

Electric dipole moments

Electric Quadrupole moment
Quadrupole components in D Å

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

	x	y	z
x	7.247	-0.154	0.000
y	-0.154	6.628	0.000
z	0.000	0.000	3.458

<r²> (average value of r²) Å²

<r²>	141.704
(<r²>)^1/2	11.904

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B2PLYP/cc-pVTZ

	hartrees
Energy at 0K	-358.369970
Energy at 298.15K	-358.375264
HF Energy	-357.970802
Nuclear repulsion energy	234.082206

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 B2PLYP/cc-pVTZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3741	3589	90.84
2	A'	3600	3454	92.06
3	A'	3592	3446	127.19
4	A'	1840	1765	224.78
5	A'	1774	1702	303.17
6	A'	1609	1543	65.29
7	A'	1448	1389	175.56
8	A'	1351	1296	361.59
9	A'	1214	1165	13.09
10	A'	1103	1058	1.96
11	A'	806	773	9.83
12	A'	633	607	13.07
13	A'	546	523	1.96
14	A'	406	389	6.84
15	A'	272	261	42.38
16	A"	836	803	0.03
17	A"	761	730	95.13
18	A"	665	638	2.62
19	A"	468	449	89.42
20	A"	371	356	129.08
21	A"	115	111	6.22

Unscaled Zero Point Vibrational Energy (zpe) 13574.6 cm^-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 13023.5 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 B2PLYP/cc-pVTZ

A	B	C
0.19105	0.12678	0.07621

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

Geometric Data calculated at B2PLYP/cc-pVTZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.011	-0.793
C2	0.000	0.746
O3	-1.071	1.339
O4	1.020	-1.451
O5	-1.222	-1.285
N6	1.223	1.286
H7	1.337	2.283
H8	2.020	0.674
H9	-1.804	-0.499

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5387	2.3912	1.2042	1.3281	2.4066	3.3499	2.4870	1.8395
C2	1.5387		1.2242	2.4220	2.3700	1.3373	2.0378	2.0212	2.1916
O3	2.3912	1.2242		3.4867	2.6286	2.2942	2.5861	3.1613	1.9789
O4	1.2042	2.4220	3.4867		2.2482	2.7451	3.7482	2.3485	2.9806
O5	1.3281	2.3700	2.6286	2.2482		3.5483	4.3912	3.7878	0.9785
N6	2.4066	1.3373	2.2942	2.7451	3.5483		1.0036	1.0051	3.5143
H7	3.3499	2.0378	2.5861	3.7482	4.3912	1.0036		1.7486	4.1961
H8	2.4870	2.0212	3.1613	2.3485	3.7878	1.0051	1.7486		3.9998
H9	1.8395	2.1916	1.9789	2.9806	0.9785	3.5143	4.1961	3.9998

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	119.440	C1	C2	N6	113.426
C1	O5	H9	104.769	C2	C1	O4	123.561
C2	C1	O5	111.314	C2	N6	H7	120.373
C2	N6	H8	118.594	O3	C2	N6	127.135
O4	C1	O5	125.125	H7	N6	H8	121.033

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVTZ Charges (e)

Number	Element	Mulliken
1	C	0.324
2	C	0.218
3	O	-0.381
4	O	-0.324
5	O	-0.249
6	N	-0.228
7	H	0.186
8	H	0.204
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
	1.572	2.596	0.000	3.035
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.807	7.463	0.000
y	7.463	-37.743	0.000
z	0.000	0.000	-33.410

Traceless
	x	y	z
x	4.769	7.463	0.000
y	7.463	-5.634	0.000
z	0.000	0.000	0.865

Polar
3z²-r²	1.731
x²-y²	6.936
xy	7.463
xz	0.000
yz	0.000

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

	x	y	z
x	7.491	0.013	0.000
y	0.013	6.236	0.000
z	0.000	0.000	3.435

<r²> (average value of r²) Å²

<r²>	139.374
(<r²>)^1/2	11.806

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

using model chemistry: B2PLYP/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: B2PLYP/cc-pVTZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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