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 BLYP/6-31+G**

	hartrees
Energy at 0K	-358.425809
Energy at 298.15K	-358.430657
Nuclear repulsion energy	229.055505

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3626	3607	71.47
2	A'	3593	3574	58.24
3	A'	3483	3464	45.76
4	A'	1716	1707	108.73
5	A'	1703	1694	474.16
6	A'	1550	1542	108.58
7	A'	1343	1336	4.93
8	A'	1262	1255	56.56
9	A'	1123	1117	281.12
10	A'	1051	1046	4.37
11	A'	735	731	5.51
12	A'	586	582	64.35
13	A'	501	498	0.58
14	A'	397	394	4.41
15	A'	258	257	14.31
16	A"	785	780	6.17
17	A"	655	652	122.30
18	A"	613	610	12.80
19	A"	415	413	9.99
20	A"	330	329	207.48
21	A"	63	63	4.72

Unscaled Zero Point Vibrational Energy (zpe) 12893.5 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 12825.2 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 BLYP/6-31+G**

A	B	C
0.19056	0.11746	0.07267

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.763
C2	-0.052	-0.796
O3	-1.105	-1.435
O4	1.046	1.408
O5	-1.239	1.312
N6	1.209	-1.329
H7	1.318	-2.340
H8	2.025	-0.720
H9	-1.115	2.288

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5604	2.4608	1.2290	1.3545	2.4167	3.3717	2.5099	1.8890
C2	1.5604		1.2323	2.4624	2.4190	1.3685	2.0638	2.0776	3.2625
O3	2.4608	1.2323		3.5655	2.7501	2.3164	2.5866	3.2105	3.7234
O4	1.2290	2.4624	3.5655		2.2871	2.7419	3.7577	2.3419	2.3339
O5	1.3545	2.4190	2.7501	2.2871		3.6005	4.4576	3.8439	0.9843
N6	2.4167	1.3685	2.3164	2.7419	3.6005		1.0167	1.0182	4.2995
H7	3.3717	2.0638	2.5866	3.7577	4.4576	1.0167		1.7674	5.2287
H8	2.5099	2.0776	3.2105	2.3419	3.8439	1.0182	1.7674		4.3482
H9	1.8890	3.2625	3.7234	2.3339	0.9843	4.2995	5.2287	4.3482

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	123.137	C1	C2	N6	111.030
C1	O5	H9	106.665	C2	C1	O4	123.522
C2	C1	O5	111.978	C2	N6	H7	119.093
C2	N6	H8	120.323	O3	C2	N6	125.832
O4	C1	O5	124.500	H7	N6	H8	120.585

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.392
2	C	0.454
3	O	-0.499
4	O	-0.475
5	O	-0.371
6	N	-0.497
7	H	0.314
8	H	0.318
9	H	0.362

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

	x	y	z	Total
	2.277	0.600	0.000	2.355
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-25.557	8.383	0.003
y	8.383	-40.294	0.005
z	0.003	0.005	-34.615

Traceless
	x	y	z
x	11.897	8.383	0.003
y	8.383	-10.207	0.005
z	0.003	0.005	-1.690

Polar
3z²-r²	-3.380
x²-y²	14.736
xy	8.383
xz	0.003
yz	0.005

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>	146.023
(<r²>)^1/2	12.084

Conformer 2 (H in)

Jump to S1C1

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

	hartrees
Energy at 0K	-358.431528
Energy at 298.15K	-358.436598
Nuclear repulsion energy	230.448518

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 BLYP/6-31+G**

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3617	3598	76.28
2	A'	3477	3459	57.10
3	A'	3416	3398	126.97
4	A'	1759	1749	247.86
5	A'	1692	1684	302.64
6	A'	1553	1544	64.21
7	A'	1363	1356	146.83
8	A'	1286	1280	354.05
9	A'	1144	1138	20.44
10	A'	1058	1052	2.93
11	A'	756	752	10.04
12	A'	602	599	10.82
13	A'	516	514	1.88
14	A'	384	382	6.01
15	A'	255	254	41.51
16	A"	776	772	4.84
17	A"	727	724	98.07
18	A"	637	633	3.50
19	A"	441	439	116.82
20	A"	377	375	119.39
21	A"	110	110	7.61

Unscaled Zero Point Vibrational Energy (zpe) 12972.9 cm^-1
Scaled (by 0.9947) Zero Point Vibrational Energy (zpe) 12904.2 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 BLYP/6-31+G**

A	B	C
0.18610	0.12230	0.07380

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

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

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.015	-0.805
C2	0.000	0.756
O3	-1.088	1.359
O4	1.038	-1.475
O5	-1.235	-1.315
N6	1.234	1.317
H7	1.335	2.329
H8	2.056	0.714
H9	-1.846	-0.530

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5609	2.4288	1.2227	1.3503	2.4465	3.4001	2.5438	1.8811
C2	1.5609		1.2438	2.4605	2.4111	1.3555	2.0629	2.0565	2.2498
O3	2.4288	1.2438		3.5426	2.6779	2.3226	2.6098	3.2094	2.0358
O4	1.2227	2.4605	3.5426		2.2786	2.7981	3.8150	2.4138	3.0344
O5	1.3503	2.4111	2.6779	2.2786		3.6084	4.4587	3.8660	0.9941
N6	2.4465	1.3555	2.3226	2.7981	3.6084		1.0173	1.0190	3.5913
H7	3.4001	2.0629	2.6098	3.8150	4.4587	1.0173		1.7684	4.2769
H8	2.5438	2.0565	3.2094	2.4138	3.8660	1.0190	1.7684		4.0954
H9	1.8811	2.2498	2.0358	3.0344	0.9941	3.5913	4.2769	4.0954

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	119.561	C1	C2	N6	113.855
C1	O5	H9	105.718	C2	C1	O4	123.790
C2	C1	O5	111.628	C2	N6	H7	120.104
C2	N6	H8	119.333	O3	C2	N6	126.584
O4	C1	O5	124.581	H7	N6	H8	120.564

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.467
2	C	0.416
3	O	-0.548
4	O	-0.472
5	O	-0.381
6	N	-0.490
7	H	0.318
8	H	0.325
9	H	0.365

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

	x	y	z	Total
	1.607	2.716	0.000	3.155
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.372	7.672	0.000
y	7.672	-38.729	0.000
z	0.000	0.000	-34.529

Traceless
	x	y	z
x	5.257	7.672	0.000
y	7.672	-5.778	0.000
z	0.000	0.000	0.521

Polar
3z²-r²	1.042
x²-y²	7.357
xy	7.672
xz	0.000
yz	0.000

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

	x	y	z
x	8.550	-0.001	0.000
y	-0.001	7.157	0.000
z	0.000	0.000	4.037

<r²> (average value of r²) Å²

<r²>	143.819
(<r²>)^1/2	11.992

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

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

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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