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/cc-pVDZ

	hartrees
Energy at 0K	-358.420293
Energy at 298.15K	-358.425102
Nuclear repulsion energy	229.409735

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3601	3607	59.61
2	A'	3536	3542	42.36
3	A'	3450	3456	35.69
4	A'	1741	1744	100.34
5	A'	1720	1723	361.43
6	A'	1508	1511	113.21
7	A'	1349	1351	9.18
8	A'	1265	1267	29.72
9	A'	1133	1135	265.31
10	A'	1048	1050	0.96
11	A'	737	738	5.38
12	A'	586	587	60.46
13	A'	502	503	0.56
14	A'	397	397	4.70
15	A'	256	256	13.12
16	A"	795	797	4.98
17	A"	670	671	102.97
18	A"	628	629	11.26
19	A"	413	413	2.45
20	A"	258	258	175.89
21	A"	72	72	0.75

Unscaled Zero Point Vibrational Energy (zpe) 12831.5 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 12852.1 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/cc-pVDZ

A	B	C
0.19049	0.11826	0.07296

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.000	0.760
C2	-0.055	-0.798
O3	-1.102	-1.442
O4	1.041	1.409
O5	-1.242	1.301
N6	1.214	-1.313
H7	1.345	-2.324
H8	2.011	-0.675
H9	-1.100	2.278

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5588	2.4615	1.2265	1.3552	2.4017	3.3643	2.4705	1.8754
C2	1.5588		1.2289	2.4637	2.4124	1.3686	2.0704	2.0694	3.2495
O3	2.4615	1.2289		3.5656	2.7468	2.3187	2.6006	3.2057	3.7201
O4	1.2265	2.4637	3.5656		2.2853	2.7271	3.7452	2.2988	2.3107
O5	1.3552	2.4124	2.7468	2.2853		3.5869	4.4540	3.8068	0.9872
N6	2.4017	1.3686	2.3187	2.7271	3.5869		1.0197	1.0212	4.2721
H7	3.3643	2.0704	2.6006	3.7452	4.4540	1.0197		1.7786	5.2117
H8	2.4705	2.0694	3.2057	2.2988	3.8068	1.0212	1.7786		4.2900
H9	1.8754	3.2495	3.7201	2.3107	0.9872	4.2721	5.2117	4.2900

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	123.576	C1	C2	N6	110.088
C1	O5	H9	105.297	C2	C1	O4	123.954
C2	C1	O5	111.568	C2	N6	H7	119.480
C2	N6	H8	119.262	O3	C2	N6	126.336
O4	C1	O5	124.478	H7	N6	H8	121.257

Electronic energy levels

Electronic state

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

Number	Element	Mulliken
1	C	0.127
2	C	0.029
3	O	-0.190
4	O	-0.207
5	O	-0.094
6	N	-0.003
7	H	0.095
8	H	0.096
9	H	0.148

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

	x	y	z	Total
	2.079	0.582	0.000	2.159
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-33.983	-9.673	0.000
y	-9.673	-28.469	0.000
z	0.000	0.000	-32.960

Traceless
	x	y	z
x	-3.268	-9.673	0.000
y	-9.673	5.003	0.000
z	0.000	0.000	-1.735

Polar
3z²-r²	-3.470
x²-y²	-5.514
xy	-9.673
xz	0.000
yz	0.000

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

	x	y	z
x	6.925	-0.412	-0.000
y	-0.412	6.581	-0.000
z	-0.000	-0.000	2.614

<r²> (average value of r²) Å²

<r²>	0.000
(<r²>)^1/2	0.000

Conformer 2 (H in)

Jump to S1C1

Energy calculated at BLYP/cc-pVDZ

	hartrees
Energy at 0K	-358.427636
Energy at 298.15K	-358.432751
Nuclear repulsion energy	231.116124

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/cc-pVDZ

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3591	3597	66.08
2	A'	3445	3450	44.66
3	A'	3292	3297	147.13
4	A'	1776	1778	198.51
5	A'	1711	1713	224.37
6	A'	1516	1518	57.18
7	A'	1390	1393	313.21
8	A'	1304	1306	179.60
9	A'	1156	1158	16.75
10	A'	1057	1059	3.92
11	A'	765	766	8.11
12	A'	608	609	9.29
13	A'	523	524	1.10
14	A'	385	386	7.22
15	A'	258	259	41.56
16	A"	800	801	18.38
17	A"	774	775	61.71
18	A"	654	655	1.90
19	A"	441	441	55.76
20	A"	328	329	135.16
21	A"	125	125	3.52

Unscaled Zero Point Vibrational Energy (zpe) 12948.5 cm^-1
Scaled (by 1.0016) Zero Point Vibrational Energy (zpe) 12969.3 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 BLYP/cc-pVDZ

A	B	C
0.18568	0.12406	0.07437

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

Geometric Data calculated at BLYP/cc-pVDZ

Point Group is C_s

Cartesians (Å)

Atom	x (Å)	y (Å)
C1	0.017	-0.804
C2	0.000	0.752
O3	-1.089	1.351
O4	1.035	-1.480
O5	-1.240	-1.290
N6	1.237	1.305
H7	1.355	2.318
H8	2.044	0.677
H9	-1.804	-0.463

Atom - Atom Distances (Å)

	C1	C2	O3	O4	O5	N6	H7	H8	H9
C1		1.5564	2.4222	1.2212	1.3486	2.4360	3.3965	2.5103	1.8535
C2	1.5564		1.2425	2.4600	2.3897	1.3546	2.0705	2.0453	2.1754
O3	2.4222	1.2425		3.5384	2.6453	2.3261	2.6280	3.2043	1.9497
O4	1.2212	2.4600	3.5384		2.2831	2.7917	3.8112	2.3814	3.0157
O5	1.3486	2.3897	2.6453	2.2831		3.5876	4.4447	3.8287	1.0012
N6	2.4360	1.3546	2.3261	2.7917	3.5876		1.0202	1.0223	3.5176
H7	3.3965	2.0705	2.6280	3.8112	4.4447	1.0202		1.7796	4.2087
H8	2.5103	2.0453	3.2043	2.3814	3.8287	1.0223	1.7796		4.0138
H9	1.8535	2.1754	1.9497	3.0157	1.0012	3.5176	4.2087	4.0138

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	119.437	C1	C2	N6	113.432
C1	O5	H9	103.149	C2	C1	O4	124.225
C2	C1	O5	110.488	C2	N6	H7	120.703
C2	N6	H8	118.071	O3	C2	N6	127.131
O4	C1	O5	125.286	H7	N6	H8	121.226

Electronic energy levels

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

Number	Element	Mulliken
1	C	0.120
2	C	0.033
3	O	-0.234
4	O	-0.189
5	O	-0.098
6	N	0.012
7	H	0.101
8	H	0.104
9	H	0.151

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

	x	y	z	Total
	1.602	2.594	0.000	3.049
CHELPG
AIM
ESP

Electric Quadrupole moment
Quadrupole components in D Å

Primitive
	x	y	z
x	-30.110	6.915	0.000
y	6.915	-36.416	0.000
z	0.000	0.000	-32.909

Traceless
	x	y	z
x	4.552	6.915	0.000
y	6.915	-4.907	0.000
z	0.000	0.000	0.355

Polar
3z²-r²	0.709
x²-y²	6.306
xy	6.915
xz	0.000
yz	0.000

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

	x	y	z
x	7.273	0.218	0.000
y	0.218	5.958	0.000
z	0.000	0.000	2.594

<r²> (average value of r²) Å²

<r²>	141.705
(<r²>)^1/2	11.904

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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

using model chemistry: BLYP/cc-pVDZ

States and conformations

Conformer 1 (H out)

Conformer 2 (H in)

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