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All results from a given calculation for NH2COOH (Carbamic acid)

using model chemistry: LSDA/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 no CS 1A'
1 2 yes C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-243.900678
Energy at 298.15K 
HF Energy-243.900678
Nuclear repulsion energy123.502988
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 LSDA/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A' 3689 3620 72.95      
2 A' 3650 3582 68.01      
3 A' 3556 3490 59.44      
4 A' 1873 1838 414.39      
5 A' 1576 1547 206.80      
6 A' 1441 1414 78.50      
7 A' 1199 1176 188.86      
8 A' 1051 1031 19.12      
9 A' 965 947 31.75      
10 A' 564 554 42.12      
11 A' 466 458 8.73      
12 A" 762 747 34.61      
13 A" 602 590 72.87      
14 A" 482 473 55.83      
15 A" 85i 83i 272.73      

Unscaled Zero Point Vibrational Energy (zpe) 10895.9 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 10692.1 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 LSDA/6-31G*
ABC
0.38659 0.36371 0.18740

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.126 0.000
O2 -0.065 1.341 0.000
N3 1.134 -0.607 0.000
O4 -1.089 -0.680 0.000
H5 2.022 -0.116 0.000
H6 1.107 -1.623 0.000
H7 -1.844 -0.053 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21721.35071.35472.03612.06991.8522
O21.21722.28802.26632.54483.18752.2601
N31.35072.28802.22421.01441.01593.0291
O41.35472.26632.22423.16122.38980.9818
H52.03612.54481.01443.16121.76273.8657
H62.06993.18751.01592.38981.76273.3427
H71.85222.26013.02910.98183.86573.3427

picture of Carbamic acid state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 118.133 C1 N3 H6 121.359
C1 O4 H7 103.735 O2 C1 N3 125.921
O2 C1 O4 123.480 N3 C1 O4 110.599
H5 N3 H6 120.508
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.576      
2 O -0.440      
3 N -0.746      
4 O -0.550      
5 H 0.369      
6 H 0.365      
7 H 0.426      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.836 -2.258 0.000 2.408
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.753 -2.507 0.000
y -2.507 -25.322 0.000
z 0.000 0.000 -23.656
Traceless
 xyz
x 9.736 -2.507 0.000
y -2.507 -6.117 0.000
z 0.000 0.000 -3.618
Polar
3z2-r2-7.237
x2-y210.568
xy-2.507
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.301 -0.345 0.000
y -0.345 4.094 0.000
z 0.000 0.000 1.705


<r2> (average value of r2) Å2
<r2> 63.927
(<r2>)1/2 7.995

Conformer 2 (C1)

Jump to S1C1
Energy calculated at LSDA/6-31G*
 hartrees
Energy at 0K-243.900681
Energy at 298.15K-243.905106
HF Energy-243.900681
Nuclear repulsion energy123.501970
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 LSDA/6-31G*
Mode Number Symmetry Frequency
(cm-1)		 Scaled Frequency
(cm-1)		 IR Intensities
(km mol-1)		 Raman Act
(Å4/u)		 Dep P Dep U
1 A 3686 3617 71.59      
2 A 3652 3584 68.24      
3 A 3554 3488 58.00      
4 A 1873 1838 412.97      
5 A 1577 1548 203.29      
6 A 1441 1414 80.63      
7 A 1199 1177 186.17      
8 A 1053 1033 21.56      
9 A 966 948 31.91      
10 A 761 747 35.78      
11 A 600 589 73.94      
12 A 564 554 42.20      
13 A 483 474 48.66      
14 A 464 455 15.10      
15 A 112 110 274.08      

Unscaled Zero Point Vibrational Energy (zpe) 10993.2 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 10787.7 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 LSDA/6-31G*
ABC
0.38650 0.36375 0.18743

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.042 0.119 -0.001
O2 -0.505 1.244 0.002
N3 1.272 -0.198 -0.018
O4 -0.802 -1.002 0.001
H5 1.944 0.559 0.048
H6 1.580 -1.163 0.055
H7 -1.722 -0.660 0.002

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21711.35121.35472.03432.06791.8524
O21.21712.28842.26642.54293.18522.2607
N31.35122.28842.22431.01461.01613.0294
O41.35472.26642.22433.15902.38770.9817
H52.03432.54291.01463.15901.76083.8637
H62.06793.18521.01612.38771.76083.3403
H71.85242.26073.02940.98173.86373.3403

picture of Carbamic acid state 1 conformation 2
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 N3 H5 117.900 C1 N3 H6 121.095
C1 O4 H7 103.758 O2 C1 N3 125.923
O2 C1 O4 123.500 N3 C1 O4 110.575
H5 N3 H6 120.246
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.575      
2 O -0.440      
3 N -0.745      
4 O -0.550      
5 H 0.368      
6 H 0.365      
7 H 0.426      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.516 -1.850 0.237 2.403
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.391 1.353 0.466
y 1.353 -25.737 -0.102
z 0.466 -0.102 -23.645
Traceless
 xyz
x 10.300 1.353 0.466
y 1.353 -6.720 -0.102
z 0.466 -0.102 -3.581
Polar
3z2-r2-7.162
x2-y211.347
xy1.353
xz0.466
yz-0.102


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.494 -0.204 0.003
y -0.204 3.904 -0.001
z 0.003 -0.001 1.710


<r2> (average value of r2) Å2
<r2> 63.927
(<r2>)1/2 7.995