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

using model chemistry: LSDA/cc-pVDZ

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/cc-pVDZ
 hartrees
Energy at 0K-243.919929
Energy at 298.15K 
HF Energy-243.919929
Nuclear repulsion energy123.516897
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/cc-pVDZ
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' 3680 3640 80.02      
2 A' 3657 3617 78.59      
3 A' 3530 3491 56.43      
4 A' 1862 1841 413.89      
5 A' 1531 1514 239.89      
6 A' 1408 1392 37.06      
7 A' 1185 1172 175.87      
8 A' 1035 1023 12.81      
9 A' 959 948 34.62      
10 A' 564 558 40.78      
11 A' 464 459 7.35      
12 A" 769 760 24.97      
13 A" 592 585 61.60      
14 A" 477 472 49.77      
15 A" 140i 138i 207.95      

Unscaled Zero Point Vibrational Energy (zpe) 10785.4 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 10666.7 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/cc-pVDZ
ABC
0.38730 0.36345 0.18750

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.126 0.000
O2 -0.064 1.340 0.000
N3 1.135 -0.609 0.000
O4 -1.089 -0.679 0.000
H5 2.023 -0.113 0.000
H6 1.102 -1.627 0.000
H7 -1.838 -0.043 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21611.35161.35422.03722.07011.8462
O21.21612.28812.26412.54323.18782.2497
N31.35162.28812.22531.01761.01863.0264
O41.35422.26412.22533.16372.38760.9822
H52.03722.54321.01763.16371.77253.8622
H62.07013.18781.01862.38761.77253.3396
H71.84622.24973.02640.98223.86223.3396

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 117.913 C1 N3 H6 121.058
C1 O4 H7 103.255 O2 C1 N3 125.939
O2 C1 O4 123.407 N3 C1 O4 110.654
H5 N3 H6 121.029
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.073      
2 O -0.238      
3 N -0.128      
4 O -0.174      
5 H 0.145      
6 H 0.140      
7 H 0.182      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.859 -2.285 0.000 2.441
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.075 -2.451 0.000
y -2.451 -25.204 0.000
z 0.000 0.000 -23.443
Traceless
 xyz
x 9.248 -2.451 0.000
y -2.451 -5.945 0.000
z 0.000 0.000 -3.303
Polar
3z2-r2-6.606
x2-y210.129
xy-2.451
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.415 -0.340 0.000
y -0.340 4.084 0.000
z 0.000 0.000 1.822


<r2> (average value of r2) Å2
<r2> 63.895
(<r2>)1/2 7.993

Conformer 2 (C1)

Jump to S1C1
Energy calculated at LSDA/cc-pVDZ
 hartrees
Energy at 0K-243.919951
Energy at 298.15K-243.924495
HF Energy-243.919951
Nuclear repulsion energy123.507051
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/cc-pVDZ
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 3670 3629 75.98      
2 A 3656 3616 78.45      
3 A 3523 3484 52.49      
4 A 1861 1841 408.97      
5 A 1531 1514 230.95      
6 A 1410 1395 42.24      
7 A 1186 1173 169.68      
8 A 1038 1026 19.06      
9 A 963 952 34.65      
10 A 768 759 28.06      
11 A 588 582 67.75      
12 A 564 558 41.34      
13 A 482 476 31.84      
14 A 457 452 17.69      
15 A 180 178 217.17      

Unscaled Zero Point Vibrational Energy (zpe) 10938.6 cm-1
Scaled (by 0.989) Zero Point Vibrational Energy (zpe) 10818.3 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 LSDA/cc-pVDZ
ABC
0.38727 0.36323 0.18756

See section I.F.4 to change rotational constant units
Geometric Data calculated at LSDA/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.042 0.118 -0.002
O2 -0.506 1.242 0.004
N3 1.274 -0.197 -0.033
O4 -0.801 -1.002 0.002
H5 1.938 0.566 0.088
H6 1.574 -1.162 0.102
H7 -1.719 -0.653 0.005

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21591.35351.35382.03162.06411.8464
O21.21592.28952.26372.53733.18052.2501
N31.35352.28952.22651.01831.01943.0282
O41.35382.26372.22653.15752.38270.9822
H52.03162.53731.01833.15751.76563.8559
H62.06413.18051.01942.38271.76563.3338
H71.84642.25013.02820.98223.85593.3338

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 117.161 C1 N3 H6 120.222
C1 O4 H7 103.298 O2 C1 N3 125.926
O2 C1 O4 123.416 N3 C1 O4 110.651
H5 N3 H6 120.104
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.072      
2 O -0.236      
3 N -0.130      
4 O -0.173      
5 H 0.145      
6 H 0.140      
7 H 0.182      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.512 -1.853 0.374 2.421
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.792 1.299 0.734
y 1.299 -25.641 -0.167
z 0.734 -0.167 -23.410
Traceless
 xyz
x 9.734 1.299 0.734
y 1.299 -6.540 -0.167
z 0.734 -0.167 -3.194
Polar
3z2-r2-6.388
x2-y210.849
xy1.299
xz0.734
yz-0.167


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.592 -0.158 0.016
y -0.158 3.912 -0.003
z 0.016 -0.003 1.836


<r2> (average value of r2) Å2
<r2> 63.898
(<r2>)1/2 7.994