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

using model chemistry: B3PW91/cc-pVTZ

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 B3PW91/cc-pVTZ
 hartrees
Energy at 0K-245.147771
Energy at 298.15K 
HF Energy-245.147771
Nuclear repulsion energy123.875554
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/cc-pVTZ
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' 3821 3674 84.73      
2 A' 3782 3637 66.72      
3 A' 3645 3505 54.41      
4 A' 1847 1776 518.33      
5 A' 1612 1550 129.40      
6 A' 1438 1383 130.95      
7 A' 1230 1182 193.33      
8 A' 1076 1035 40.49      
9 A' 963 926 41.44      
10 A' 587 564 34.03      
11 A' 487 468 7.12      
12 A" 790 760 24.12      
13 A" 590 567 53.43      
14 A" 482 464 64.04      
15 A" 144i 138i 206.94      

Unscaled Zero Point Vibrational Energy (zpe) 11102.6 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 10676.3 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/cc-pVTZ
ABC
0.38884 0.36412 0.18804

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.129 0.000
O2 -0.065 1.335 0.000
N3 1.138 -0.602 0.000
O4 -1.090 -0.680 0.000
H5 2.013 -0.116 0.000
H6 1.113 -1.603 0.000
H7 -1.849 -0.085 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20771.35191.35702.02822.05871.8615
O21.20772.27952.26012.53493.16532.2802
N31.35192.27952.22871.00131.00193.0309
O41.35702.26012.22873.15392.38820.9642
H52.02822.53491.00133.15391.73853.8625
H62.05873.16531.00192.38821.73853.3279
H71.86152.28023.03090.96423.86253.3279

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 118.293 C1 N3 H6 121.283
C1 O4 H7 105.382 O2 C1 N3 125.802
O2 C1 O4 123.480 N3 C1 O4 110.719
H5 N3 H6 120.424
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.306      
2 O -0.359      
3 N -0.230      
4 O -0.280      
5 H 0.171      
6 H 0.166      
7 H 0.225      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.839 -2.388 0.000 2.531
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.253 -2.355 0.000
y -2.355 -25.917 0.000
z 0.000 0.000 -23.739
Traceless
 xyz
x 9.575 -2.355 0.000
y -2.355 -6.421 0.000
z 0.000 0.000 -3.154
Polar
3z2-r2-6.308
x2-y210.664
xy-2.355
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.608 -0.310 0.000
y -0.310 4.501 0.000
z 0.000 0.000 2.531


<r2> (average value of r2) Å2
<r2> 63.990
(<r2>)1/2 7.999

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/cc-pVTZ
 hartrees
Energy at 0K-245.147789
Energy at 298.15K-245.152431
HF Energy-245.147789
Nuclear repulsion energy123.862933
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/cc-pVTZ
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 3821 3674 84.55      
2 A 3771 3626 62.67      
3 A 3637 3497 50.44      
4 A 1847 1776 510.50      
5 A 1614 1552 123.35      
6 A 1438 1383 131.88      
7 A 1232 1185 184.55      
8 A 1081 1040 50.19      
9 A 965 928 40.53      
10 A 790 760 27.95      
11 A 591 568 51.79      
12 A 583 561 48.53      
13 A 495 476 27.84      
14 A 475 457 30.26      
15 A 200 193 219.07      

Unscaled Zero Point Vibrational Energy (zpe) 11269.8 cm-1
Scaled (by 0.9616) Zero Point Vibrational Energy (zpe) 10837.0 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/cc-pVTZ
ABC
0.38880 0.36388 0.18809

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.038 0.123 -0.001
O2 -0.457 1.255 0.004
N3 1.266 -0.238 -0.033
O4 -0.839 -0.972 0.002
H5 1.949 0.485 0.087
H6 1.532 -1.196 0.100
H7 -1.741 -0.629 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20751.35411.35652.02242.05311.8609
O21.20752.28112.25972.52843.15832.2798
N31.35412.28112.23001.00211.00263.0324
O41.35652.25972.23003.14752.38370.9642
H52.02242.52841.00213.14751.73233.8554
H62.05313.15831.00262.38371.73233.3224
H71.86092.27983.03240.96423.85543.3224

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 117.485 C1 N3 H6 120.449
C1 O4 H7 105.363 O2 C1 N3 125.774
O2 C1 O4 123.505 N3 C1 O4 110.712
H5 N3 H6 119.560
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.307      
2 O -0.357      
3 N -0.231      
4 O -0.279      
5 H 0.170      
6 H 0.165      
7 H 0.225      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.448 -2.011 0.368 2.505
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.996 1.104 0.736
y 1.104 -26.333 -0.197
z 0.736 -0.197 -23.703
Traceless
 xyz
x 10.022 1.104 0.736
y 1.104 -6.984 -0.197
z 0.736 -0.197 -3.039
Polar
3z2-r2-6.077
x2-y211.337
xy1.104
xz0.736
yz-0.197


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.776 -0.222 0.002
y -0.222 4.344 0.003
z 0.002 0.003 2.540


<r2> (average value of r2) Å2
<r2> 63.996
(<r2>)1/2 8.000