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 B3PW91/3-21G

	hartrees
Energy at 0K	-356.337652
Energy at 298.15K	-356.343049
Nuclear repulsion energy	230.766491

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3690	3546	76.16
2	A'	3547	3409	60.37
3	A'	3524	3387	39.36
4	A'	1801	1731	149.22
5	A'	1768	1699	196.24
6	A'	1639	1575	180.52
7	A'	1425	1370	11.57
8	A'	1335	1283	71.11
9	A'	1137	1093	252.21
10	A'	1116	1072	18.95
11	A'	752	723	6.17
12	A'	607	583	64.31
13	A'	537	516	2.84
14	A'	420	404	10.08
15	A'	264	254	14.36
16	A"	865	832	2.57
17	A"	695	668	501.26
18	A"	675	648	1.19
19	A"	631	606	11.81
20	A"	439	422	41.30
21	A"	119	114	7.04

Unscaled Zero Point Vibrational Energy (zpe) 13490.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 12967.2 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 B3PW91/3-21G

A	B	C
0.18979	0.12186	0.07421

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.740
C2	-0.055	-0.793
O3	-1.099	-1.446
O4	1.045	1.387
O5	-1.242	1.282
N6	1.214	-1.267
H7	1.387	-2.264
H8	1.979	-0.601
H9	-1.165	2.274

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5337	2.4470	1.2289	1.3548	2.3458	3.3087	2.3908	1.9262
C2	1.5337		1.2315	2.4414	2.3900	1.3550	2.0602	2.0435	3.2614
O3	2.4470	1.2315		3.5529	2.7321	2.3199	2.6170	3.1922	3.7211
O4	1.2289	2.4414	3.5529		2.2889	2.6596	3.6668	2.1966	2.3811
O5	1.3548	2.3900	2.7321	2.2889		3.5396	4.4140	3.7310	0.9951
N6	2.3458	1.3550	2.3199	2.6596	3.5396		1.0115	1.0147	4.2662
H7	3.3087	2.0602	2.6170	3.6668	4.4140	1.0115		1.7652	5.2063
H8	2.3908	2.0435	3.1922	2.1966	3.7310	1.0147	1.7652		4.2605
H9	1.9262	3.2614	3.7211	2.3811	0.9951	4.2662	5.2063	4.2605

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	124.119	C1	C2	N6	108.440
C1	O5	H9	109.152	C2	C1	O4	123.827
C2	C1	O5	111.519	C2	N6	H7	120.353
C2	N6	H8	118.456	O3	C2	N6	127.441
O4	C1	O5	124.655	H7	N6	H8	121.191

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.614
2	C	0.605
3	O	-0.485
4	O	-0.496
5	O	-0.545
6	N	-0.787
7	H	0.348
8	H	0.357
9	H	0.389

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

	x	y	z	Total
	2.265	0.947	0.000	2.455
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.499	-7.962	-0.004
y	-7.962	-38.624	0.003
z	-0.004	0.003	-32.961

Traceless
	x	y	z
x	12.294	-7.962	-0.004
y	-7.962	-10.394	0.003
z	-0.004	0.003	-1.899

Polar
3z²-r²	-3.799
x²-y²	15.125
xy	-7.962
xz	-0.004
yz	0.003

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

	x	y	z
x	0.000	0.000	0.000
y	0.000	0.000	0.000
z	0.000	0.000	0.000

<r²> (average value of r²) Å²

<r²>	142.274
(<r²>)^1/2	11.928

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3PW91/3-21G

	hartrees
Energy at 0K	-356.346174
Energy at 298.15K	-356.351801
Nuclear repulsion energy	232.584150

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 B3PW91/3-21G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3670	3528	83.44
2	A'	3532	3395	71.12
3	A'	3230	3105	127.17
4	A'	1843	1771	168.24
5	A'	1773	1704	156.49
6	A'	1644	1580	100.26
7	A'	1426	1371	140.22
8	A'	1352	1300	449.92
9	A'	1193	1147	8.58
10	A'	1124	1080	5.48
11	A'	772	742	11.24
12	A'	634	609	7.34
13	A'	560	538	0.92
14	A'	409	393	10.37
15	A'	268	258	51.62
16	A"	858	825	64.25
17	A"	827	795	102.39
18	A"	724	696	267.99
19	A"	678	651	87.25
20	A"	459	441	1.06
21	A"	166	159	7.78

Unscaled Zero Point Vibrational Energy (zpe) 13569.7 cm^-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 13043.2 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 B3PW91/3-21G

A	B	C
0.18382	0.12902	0.07581

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

Geometric Data calculated at B3PW91/3-21G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.031	-0.791
C2	0.000	0.746
O3	-1.110	1.315
O4	1.057	-1.456
O5	-1.233	-1.264
N6	1.222	1.286
H7	1.359	2.289
H8	2.015	0.650
H9	-1.819	-0.436

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5365	2.3950	1.2231	1.3494	2.3939	3.3539	2.4521	1.8836
C2	1.5365		1.2479	2.4421	2.3575	1.3361	2.0564	2.0175	2.1695
O3	2.3950	1.2479		3.5180	2.5819	2.3325	2.6543	3.1955	1.8895
O4	1.2231	2.4421	3.5180		2.2982	2.7466	3.7570	2.3132	3.0518
O5	1.3494	2.3575	2.5819	2.2982		3.5394	4.3978	3.7699	1.0142
N6	2.3939	1.3361	2.3325	2.7466	3.5394		1.0125	1.0168	3.4950
H7	3.3539	2.0564	2.6543	3.7570	4.3978	1.0125		1.7659	4.1867
H8	2.4521	2.0175	3.1955	2.3132	3.7699	1.0168	1.7659		3.9853
H9	1.8836	2.1695	1.8895	3.0518	1.0142	3.4950	4.1867	3.9853

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	118.302	C1	C2	N6	112.707
C1	O5	H9	104.790	C2	C1	O4	124.088
C2	C1	O5	109.383	C2	N6	H7	121.622
C2	N6	H8	117.420	O3	C2	N6	128.991
O4	C1	O5	126.529	H7	N6	H8	120.959

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)

Number	Element	Mulliken
1	C	0.657
2	C	0.587
3	O	-0.516
4	O	-0.488
5	O	-0.570
6	N	-0.791
7	H	0.357
8	H	0.368
9	H	0.397

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

	x	y	z	Total
	1.765	3.078	0.000	3.549
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.317	6.826	0.000
y	6.826	-37.022	0.000
z	0.000	0.000	-32.923

Traceless
	x	y	z
x	4.655	6.826	0.000
y	6.826	-5.402	0.000
z	0.000	0.000	0.747

Polar
3z²-r²	1.494
x²-y²	6.705
xy	6.826
xz	0.000
yz	0.000

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

	x	y	z
x	6.436	-0.005	0.000
y	-0.005	4.717	0.000
z	0.000	0.000	1.624

<r²> (average value of r²) Å²

<r²>	139.597
(<r²>)^1/2	11.815

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

using model chemistry: B3PW91/3-21G

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: B3PW91/3-21G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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