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

using model chemistry: PBE1PBE/6-311G**

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 PBE1PBE/6-311G**
 hartrees
Energy at 0K-244.950128
Energy at 298.15K 
HF Energy-244.950128
Nuclear repulsion energy124.040481
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/6-311G**
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' 3867 3710 90.27      
2 A' 3808 3653 72.94      
3 A' 3669 3520 59.43      
4 A' 1885 1809 531.10      
5 A' 1625 1559 160.43      
6 A' 1456 1397 131.55      
7 A' 1247 1196 208.31      
8 A' 1087 1043 33.32      
9 A' 980 940 37.85      
10 A' 595 571 38.23      
11 A' 491 471 6.23      
12 A" 797 764 31.19      
13 A" 596 572 59.25      
14 A" 482 462 69.26      
15 A" 131i 125i 239.17      

Unscaled Zero Point Vibrational Energy (zpe) 11226.2 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10770.4 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/6-311G**
ABC
0.39027 0.36491 0.18858

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.129 0.000
O2 -0.060 1.334 0.000
N3 1.133 -0.608 0.000
O4 -1.090 -0.673 0.000
H5 2.012 -0.127 0.000
H6 1.101 -1.610 0.000
H7 -1.844 -0.073 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20591.35181.35322.02872.05891.8548
O21.20592.27902.25522.53543.16492.2718
N31.35182.27902.22411.00241.00303.0243
O41.35322.25522.22413.15012.38340.9627
H52.02872.53541.00243.15011.74133.8565
H62.05893.16491.00302.38341.74133.3216
H71.85482.27183.02430.96273.85653.3216

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 118.259 C1 N3 H6 121.220
C1 O4 H7 105.177 O2 C1 N3 125.909
O2 C1 O4 123.483 N3 C1 O4 110.608
H5 N3 H6 120.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.478      
2 O -0.398      
3 N -0.481      
4 O -0.360      
5 H 0.249      
6 H 0.245      
7 H 0.266      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.800 -2.315 0.000 2.450
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.189 -2.464 0.000
y -2.464 -25.850 0.000
z 0.000 0.000 -23.627
Traceless
 xyz
x 9.549 -2.464 0.000
y -2.464 -6.441 0.000
z 0.000 0.000 -3.107
Polar
3z2-r2-6.215
x2-y210.660
xy-2.464
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.190 -0.318 0.000
y -0.318 4.081 0.000
z 0.000 0.000 2.039


<r2> (average value of r2) Å2
<r2> 63.798
(<r2>)1/2 7.987

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBE1PBE/6-311G**
 hartrees
Energy at 0K-244.950142
Energy at 298.15K-244.954799
HF Energy-244.950142
Nuclear repulsion energy124.040057
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/6-311G**
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 3867 3710 90.01      
2 A 3797 3643 67.63      
3 A 3662 3513 55.26      
4 A 1885 1809 523.51      
5 A 1627 1561 153.91      
6 A 1457 1398 133.09      
7 A 1249 1198 199.41      
8 A 1092 1047 42.70      
9 A 982 942 37.01      
10 A 796 764 35.92      
11 A 598 574 50.13      
12 A 590 566 56.87      
13 A 497 477 24.48      
14 A 476 456 40.74      
15 A 200 192 248.77      

Unscaled Zero Point Vibrational Energy (zpe) 11387.0 cm-1
Scaled (by 0.9594) Zero Point Vibrational Energy (zpe) 10924.7 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 PBE1PBE/6-311G**
ABC
0.39018 0.36487 0.18867

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.123 -0.001
O2 -0.475 1.247 0.004
N3 1.268 -0.223 -0.032
O4 -0.823 -0.980 0.002
H5 1.942 0.510 0.086
H6 1.544 -1.178 0.100
H7 -1.727 -0.648 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20571.35391.35262.02252.05311.8536
O21.20572.28052.25492.52873.15782.2711
N31.35392.28052.22461.00301.00373.0249
O41.35262.25492.22463.14302.37790.9627
H52.02252.52871.00303.14301.73513.8483
H62.05313.15781.00372.37791.73513.3151
H71.85362.27113.02490.96273.84833.3151

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 117.436 C1 N3 H6 120.391
C1 O4 H7 105.128 O2 C1 N3 125.896
O2 C1 O4 123.530 N3 C1 O4 110.566
H5 N3 H6 119.687
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.473      
2 O -0.397      
3 N -0.475      
4 O -0.358      
5 H 0.247      
6 H 0.243      
7 H 0.266      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.424 -1.927 0.395 2.428
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.920 1.225 0.780
y 1.225 -26.289 -0.198
z 0.780 -0.198 -23.592
Traceless
 xyz
x 10.021 1.225 0.780
y 1.225 -7.034 -0.198
z 0.780 -0.198 -2.987
Polar
3z2-r2-5.975
x2-y211.370
xy1.225
xz0.780
yz-0.198


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.367 -0.219 0.005
y -0.219 3.918 0.001
z 0.005 0.001 2.051


<r2> (average value of r2) Å2
<r2> 63.793
(<r2>)1/2 7.987