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 B3LYP/CEP-121G

	hartrees
Energy at 0K	-70.850212
Energy at 298.15K	-70.855354
Nuclear repulsion energy	122.728118

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3719	3624	50.05
2	A'	3614	3522	49.81
3	A'	3559	3468	52.95
4	A'	1692	1649	148.07
5	A'	1649	1607	358.86
6	A'	1623	1582	142.91
7	A'	1393	1357	1.95
8	A'	1297	1264	86.12
9	A'	1110	1082	176.02
10	A'	1088	1060	115.53
11	A'	746	727	2.47
12	A'	580	565	75.07
13	A'	518	505	1.25
14	A'	400	389	7.64
15	A'	259	252	14.35
16	A"	786	766	0.78
17	A"	648	631	506.68
18	A"	622	606	24.16
19	A"	605	590	0.01
20	A"	407	397	15.17
21	A"	65	64	9.45

Unscaled Zero Point Vibrational Energy (zpe) 13188.8 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12852.5 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 B3LYP/CEP-121G

A	B	C
0.18613	0.11618	0.07153

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.757
C2	-0.051	-0.795
O3	-1.122	-1.449
O4	1.071	1.403
O5	-1.245	1.335
N6	1.215	-1.333
H7	1.317	-2.339
H8	2.028	-0.731
H9	-1.174	2.318

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5526	2.4748	1.2515	1.3730	2.4175	3.3640	2.5147	1.9533
C2	1.5526		1.2549	2.4688	2.4421	1.3762	2.0629	2.0803	3.3093
O3	2.4748	1.2549		3.5986	2.7869	2.3406	2.5970	3.2313	3.7673
O4	1.2515	2.4688	3.5986		2.3174	2.7406	3.7504	2.3386	2.4240
O5	1.3730	2.4421	2.7869	2.3174		3.6297	4.4793	3.8704	0.9853
N6	2.4175	1.3762	2.3406	2.7406	3.6297		1.0107	1.0118	4.3633
H7	3.3640	2.0629	2.5970	3.7504	4.4793	1.0107		1.7583	5.2810
H8	2.5147	2.0803	3.2313	2.3386	3.8704	1.0118	1.7583		4.4207
H9	1.9533	3.3093	3.7673	2.4240	0.9853	4.3633	5.2810	4.4207

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	123.294	C1	C2	N6	111.119
C1	O5	H9	110.767	C2	C1	O4	123.025
C2	C1	O5	113.032	C2	N6	H7	118.806
C2	N6	H8	120.418	O3	C2	N6	125.587
O4	C1	O5	123.943	H7	N6	H8	120.776

Electronic energy levels

Electronic state

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	-0.052
2	C	0.034
3	O	-0.119
4	O	-0.155
5	O	-0.295
6	N	-0.495
7	H	0.341
8	H	0.356
9	H	0.385

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

	x	y	z	Total
	2.584	0.777	0.000	2.699
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-23.418	8.140	-0.002
y	8.140	-42.315	-0.011
z	-0.002	-0.011	-34.238

Traceless
	x	y	z
x	14.858	8.140	-0.002
y	8.140	-13.486	-0.011
z	-0.002	-0.011	-1.372

Polar
3z²-r²	-2.744
x²-y²	18.896
xy	8.140
xz	-0.002
yz	-0.011

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

	x	y	z
x	6.367	0.255	0.000
y	0.255	7.302	0.001
z	0.000	0.001	2.947

<r²> (average value of r²) Å²

<r²>	119.379
(<r²>)^1/2	10.926

Conformer 2 (H in)

Jump to S1C1

Energy calculated at B3LYP/CEP-121G

	hartrees
Energy at 0K	-70.855516
Energy at 298.15K	-70.860813
Nuclear repulsion energy	123.577718

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 B3LYP/CEP-121G

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3709	3614	55.49
2	A'	3553	3462	64.85
3	A'	3505	3416	85.83
4	A'	1723	1679	142.10
5	A'	1679	1636	400.14
6	A'	1622	1580	24.33
7	A'	1394	1359	27.80
8	A'	1257	1225	522.77
9	A'	1154	1125	20.80
10	A'	1097	1069	0.23
11	A'	763	743	16.02
12	A'	596	581	11.84
13	A'	530	517	1.95
14	A'	387	377	6.49
15	A'	252	245	44.21
16	A"	773	753	18.51
17	A"	702	684	205.95
18	A"	668	651	297.82
19	A"	631	615	12.21
20	A"	418	408	3.46
21	A"	108	105	12.22

Unscaled Zero Point Vibrational Energy (zpe) 13259.9 cm^-1
Scaled (by 0.9745) Zero Point Vibrational Energy (zpe) 12921.8 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 B3LYP/CEP-121G

A	B	C
0.18107	0.12125	0.07262

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

Geometric Data calculated at B3LYP/CEP-121G

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.025	-0.798
C2	0.000	0.758
O3	-1.117	1.355
O4	1.073	-1.465
O5	-1.237	-1.338
N6	1.233	1.336
H7	1.317	2.343
H8	2.059	0.749
H9	-1.910	-0.612

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5565	2.4377	1.2422	1.3724	2.4523	3.3968	2.5561	1.9444
C2	1.5565		1.2669	2.4687	2.4340	1.3620	2.0608	2.0592	2.3507
O3	2.4377	1.2669		3.5710	2.6962	2.3509	2.6270	3.2338	2.1207
O4	1.2422	2.4687	3.5710		2.3130	2.8056	3.8165	2.4245	3.1030
O5	1.3724	2.4340	2.6962	2.3130		3.6403	4.4805	3.9015	0.9910
N6	2.4523	1.3620	2.3509	2.8056	3.6403		1.0112	1.0126	3.6981
H7	3.3968	2.0608	2.6270	3.8165	4.4805	1.0112		1.7584	4.3757
H8	2.5561	2.0592	3.2338	2.4245	3.9015	1.0126	1.7584		4.1965
H9	1.9444	2.3507	2.1207	3.1030	0.9910	3.6981	4.3757	4.1965

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	119.039	C1	C2	N6	114.172
C1	O5	H9	109.662	C2	C1	O4	123.400
C2	C1	O5	112.256	C2	N6	H7	119.816
C2	N6	H8	119.539	O3	C2	N6	126.789
O4	C1	O5	124.344	H7	N6	H8	120.645

Electronic energy levels

Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-121G Charges (e)

Number	Element	Mulliken
1	C	0.015
2	C	-0.031
3	O	-0.199
4	O	-0.126
5	O	-0.317
6	N	-0.448
7	H	0.345
8	H	0.363
9	H	0.399

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

	x	y	z	Total
	1.729	3.084	0.000	3.535
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-31.057	8.361	0.000
y	8.361	-39.849	0.000
z	0.000	0.000	-34.175

Traceless
	x	y	z
x	5.955	8.361	0.000
y	8.361	-7.233	0.000
z	0.000	0.000	1.278

Polar
3z²-r²	2.557
x²-y²	8.792
xy	8.361
xz	0.000
yz	0.000

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

	x	y	z
x	7.701	-0.171	0.000
y	-0.171	5.745	0.000
z	0.000	0.000	2.912

<r²> (average value of r²) Å²

<r²>	117.527
(<r²>)^1/2	10.841

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

using model chemistry: B3LYP/CEP-121G

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: B3LYP/CEP-121G

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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