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

using model chemistry: B3PW91/3-21G

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 B3PW91/3-21G
 hartrees
Energy at 0K-243.684877
Energy at 298.15K-243.689833
HF Energy-243.684877
Nuclear repulsion energy122.030139
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 B3PW91/3-21G
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' 3729 3584 58.78      
2 A' 3598 3459 35.40      
3 A' 3588 3449 56.91      
4 A' 1827 1756 361.58      
5 A' 1663 1598 102.16      
6 A' 1460 1404 115.90      
7 A' 1214 1167 182.63      
8 A' 1085 1042 64.38      
9 A' 927 891 59.67      
10 A' 569 547 33.86      
11 A' 481 462 9.94      
12 A" 783 753 119.46      
13 A" 598 575 86.34      
14 A" 530 509 334.23      
15 A" 477 459 64.69      

Unscaled Zero Point Vibrational Energy (zpe) 11264.4 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 10827.3 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 B3PW91/3-21G
ABC
0.37211 0.35868 0.18264

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.141 0.000
O2 -0.196 1.355 0.000
N3 1.194 -0.502 0.000
O4 -1.024 -0.800 0.000
H5 2.045 0.040 0.000
H6 1.230 -1.511 0.000
H7 -1.876 -0.297 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22941.35611.39072.04712.06031.9263
O21.22942.31952.30862.59773.20162.3558
N31.35612.31952.23741.00911.00993.0767
O41.39072.30862.23743.18132.36360.9901
H52.04712.59771.00913.18131.75243.9350
H62.06033.20161.00992.36361.75243.3355
H71.92632.35583.07670.99013.93503.3355

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 119.159 C1 N3 H6 120.398
C1 O4 H7 106.811 O2 C1 N3 127.488
O2 C1 O4 123.437 N3 C1 O4 109.076
H5 N3 H6 120.443
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.846      
2 O -0.527      
3 N -0.804      
4 O -0.592      
5 H 0.345      
6 H 0.348      
7 H 0.383      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.036 -2.052 0.000 2.299
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.074 -1.443 0.000
y -1.443 -26.239 0.000
z 0.000 0.000 -23.220
Traceless
 xyz
x 10.656 -1.443 0.000
y -1.443 -7.592 0.000
z 0.000 0.000 -3.064
Polar
3z2-r2-6.128
x2-y212.165
xy-1.443
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.806 -0.299 0.000
y -0.299 3.508 0.000
z 0.000 0.000 1.003


<r2> (average value of r2) Å2
<r2> 65.174
(<r2>)1/2 8.073

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/3-21G
 hartrees
Energy at 0K-243.684872
Energy at 298.15K-243.689831
HF Energy-243.684872
Nuclear repulsion energy122.025124
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 B3PW91/3-21G
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 3729 3584 58.71      
2 A 3598 3459 34.56      
3 A 3588 3449 57.80      
4 A 1829 1758 361.47      
5 A 1663 1599 102.17      
6 A 1460 1403 115.30      
7 A 1214 1167 182.67      
8 A 1085 1043 64.65      
9 A 926 890 60.18      
10 A 783 753 120.21      
11 A 599 576 83.06      
12 A 569 547 33.80      
13 A 531 510 348.69      
14 A 481 462 10.41      
15 A 480 461 52.34      

Unscaled Zero Point Vibrational Energy (zpe) 11267.3 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 10830.1 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 B3PW91/3-21G
ABC
0.37206 0.35865 0.18261

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.033 0.137 -0.000
O2 0.510 1.270 0.000
N3 -1.279 -0.207 -0.000
O4 0.806 -1.019 0.000
H5 -1.978 0.521 0.001
H6 -1.552 -1.179 0.000
H7 1.753 -0.731 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22921.35611.39122.04722.06051.9268
O21.22922.31942.30872.59793.20152.3561
N31.35612.31942.23771.00911.00993.0769
O41.39122.30872.23773.18172.36400.9900
H52.04722.59791.00913.18171.75223.9355
H62.06053.20151.00992.36401.75223.3358
H71.92682.35613.07690.99003.93553.3358

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 119.161 C1 N3 H6 120.414
C1 O4 H7 106.827 O2 C1 N3 127.504
O2 C1 O4 123.425 N3 C1 O4 109.071
H5 N3 H6 120.425
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.846      
2 O -0.527      
3 N -0.804      
4 O -0.592      
5 H 0.345      
6 H 0.348      
7 H 0.382      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.492 -1.748 0.003 2.298
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.087 -1.503 -0.009
y -1.503 -26.223 0.000
z -0.009 0.000 -23.220
Traceless
 xyz
x 10.635 -1.503 -0.009
y -1.503 -7.570 0.000
z -0.009 0.000 -3.065
Polar
3z2-r2-6.130
x2-y212.137
xy-1.503
xz-0.009
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.927 0.197 -0.000
y 0.197 3.387 0.000
z -0.000 0.000 1.003


<r2> (average value of r2) Å2
<r2> 65.180
(<r2>)1/2 8.073