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

using model chemistry: PBE1PBE/3-21G*

19 10 17 12 22

States and conformations

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

Conformer 1 (CS)

Jump to S1C2
Energy calculated at PBE1PBE/3-21G*
 hartrees
Energy at 0K-243.511917
Energy at 298.15K-243.516887
HF Energy-243.511917
Nuclear repulsion energy122.294227
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 PBE1PBE/3-21G*
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' 3745 3594 63.15      
2 A' 3614 3469 11.57      
3 A' 3609 3464 89.33      
4 A' 1846 1771 371.11      
5 A' 1667 1600 110.80      
6 A' 1475 1415 120.92      
7 A' 1220 1171 186.44      
8 A' 1092 1049 59.52      
9 A' 942 904 56.76      
10 A' 573 550 36.36      
11 A' 483 463 9.71      
12 A" 790 759 128.03      
13 A" 601 577 89.62      
14 A" 537 515 329.07      
15 A" 482 463 68.22      

Unscaled Zero Point Vibrational Energy (zpe) 11337.6 cm-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 10881.9 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 PBE1PBE/3-21G*
ABC
0.37423 0.35998 0.18348

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.140 0.000
O2 -0.194 1.352 0.000
N3 1.190 -0.504 0.000
O4 -1.022 -0.795 0.000
H5 2.042 0.037 0.000
H6 1.224 -1.513 0.000
H7 -1.874 -0.293 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22751.35341.38562.04432.05671.9229
O21.22752.31532.30202.59363.19652.3512
N31.35342.31532.23161.00851.00943.0713
O41.38562.30202.23163.17482.35790.9890
H52.04432.59361.00853.17481.75203.9292
H62.05673.19651.00942.35791.75203.3293
H71.92292.35123.07130.98903.92923.3293

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 119.166 C1 N3 H6 120.325
C1 O4 H7 106.961 O2 C1 N3 127.486
O2 C1 O4 123.399 N3 C1 O4 109.115
H5 N3 H6 120.510
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.866      
2 O -0.534      
3 N -0.818      
4 O -0.601      
5 H 0.349      
6 H 0.352      
7 H 0.386      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.020 -2.066 0.000 2.304
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.134 -1.453 0.000
y -1.453 -26.308 0.000
z 0.000 0.000 -23.269
Traceless
 xyz
x 10.654 -1.453 0.000
y -1.453 -7.606 0.000
z 0.000 0.000 -3.048
Polar
3z2-r2-6.096
x2-y212.174
xy-1.453
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.764 -0.301 0.000
y -0.301 3.487 0.000
z 0.000 0.000 0.999


<r2> (average value of r2) Å2
<r2> 64.980
(<r2>)1/2 8.061

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBE1PBE/3-21G*
 hartrees
Energy at 0K-243.511915
Energy at 298.15K-243.516888
HF Energy-243.511915
Nuclear repulsion energy122.289386
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 PBE1PBE/3-21G*
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 3745 3594 63.11      
2 A 3614 3469 12.68      
3 A 3609 3464 88.25      
4 A 1847 1773 371.02      
5 A 1668 1601 110.69      
6 A 1474 1415 120.49      
7 A 1221 1172 186.29      
8 A 1093 1049 60.02      
9 A 941 903 57.16      
10 A 790 759 128.88      
11 A 603 578 88.06      
12 A 573 550 36.32      
13 A 538 516 337.37      
14 A 485 465 60.44      
15 A 483 463 9.97      

Unscaled Zero Point Vibrational Energy (zpe) 11340.7 cm-1
Scaled (by 0.9598) Zero Point Vibrational Energy (zpe) 10884.8 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 PBE1PBE/3-21G*
ABC
0.37419 0.35994 0.18346

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.034 0.136 0.000
O2 0.516 1.265 -0.000
N3 -1.277 -0.200 -0.000
O4 0.799 -1.020 0.000
H5 -1.972 0.531 0.001
H6 -1.555 -1.170 0.000
H7 1.747 -0.738 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22731.35351.38602.04432.05691.9234
O21.22732.31522.30212.59363.19652.3514
N31.35352.31522.23201.00851.00933.0717
O41.38602.30212.23203.17522.35840.9889
H52.04432.59361.00853.17521.75193.9296
H62.05693.19651.00932.35841.75193.3298
H71.92342.35143.07170.98893.92963.3298

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 119.160 C1 N3 H6 120.341
C1 O4 H7 106.973 O2 C1 N3 127.494
O2 C1 O4 123.387 N3 C1 O4 109.120
H5 N3 H6 120.499
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.866      
2 O -0.534      
3 N -0.818      
4 O -0.601      
5 H 0.349      
6 H 0.352      
7 H 0.386      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.491 -1.755 0.003 2.303
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.165 -1.580 -0.010
y -1.580 -26.275 0.001
z -0.010 0.001 -23.269
Traceless
 xyz
x 10.607 -1.580 -0.010
y -1.580 -7.558 0.001
z -0.010 0.001 -3.049
Polar
3z2-r2-6.097
x2-y212.110
xy-1.580
xz-0.010
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.889 0.200 -0.000
y 0.200 3.362 0.000
z -0.000 0.000 0.999


<r2> (average value of r2) Å2
<r2> 64.986
(<r2>)1/2 8.061