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

using model chemistry: HF/6-31G**

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 HF/6-31G**
 hartrees
Energy at 0K-243.835163
Energy at 298.15K-243.839744
HF Energy-243.835163
Nuclear repulsion energy125.328848
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 HF/6-31G**
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' 4163 3757 136.16      
2 A' 4016 3625 92.11      
3 A' 3871 3494 72.60      
4 A' 2015 1818 685.80      
5 A' 1773 1600 183.98      
6 A' 1582 1428 185.01      
7 A' 1356 1224 219.85      
8 A' 1187 1071 45.27      
9 A' 1067 963 18.94      
10 A' 646 583 50.12      
11 A' 534 482 6.52      
12 A" 878 793 86.17      
13 A" 626 565 74.95      
14 A" 541 488 76.35      
15 A" 53 48 311.58      

Unscaled Zero Point Vibrational Energy (zpe) 12153.5 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 10969.8 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 HF/6-31G**
ABC
0.40148 0.36924 0.19234

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.125 0.000
O2 -0.037 1.318 0.000
N3 1.117 -0.622 0.000
O4 -1.093 -0.638 0.000
H5 1.992 -0.158 0.000
H6 1.070 -1.612 0.000
H7 -1.843 -0.061 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.19401.34381.33252.01232.03991.8521
O21.19402.25772.22272.50973.13232.2722
N31.34382.25772.20960.99080.99073.0124
O41.33252.22272.20963.12202.37180.9462
H52.01232.50970.99083.12201.72163.8363
H62.03993.13230.99072.37181.72163.2998
H71.85212.27223.01240.94623.83633.2998

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 118.294 C1 N3 H6 121.062
C1 O4 H7 107.526 O2 C1 N3 125.560
O2 C1 O4 123.135 N3 C1 O4 111.305
H5 N3 H6 120.644
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.941      
2 O -0.606      
3 N -0.753      
4 O -0.609      
5 H 0.329      
6 H 0.328      
7 H 0.369      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.612 -2.515 0.000 2.588
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.037 -2.615 0.000
y -2.615 -26.194 0.000
z 0.000 0.000 -23.502
Traceless
 xyz
x 9.811 -2.615 0.000
y -2.615 -6.925 0.000
z 0.000 0.000 -2.887
Polar
3z2-r2-5.773
x2-y211.157
xy-2.615
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.503 -0.260 0.000
y -0.260 3.606 0.000
z 0.000 0.000 1.652


<r2> (average value of r2) Å2
<r2> 62.868
(<r2>)1/2 7.929

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/6-31G**
 hartrees
Energy at 0K-243.835163
Energy at 298.15K-243.839757
HF Energy-243.835163
Nuclear repulsion energy125.331097
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 HF/6-31G**
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 4163 3757 136.10      
2 A 4017 3625 91.96      
3 A 3872 3495 72.68      
4 A 2014 1818 685.94      
5 A 1773 1600 183.99      
6 A 1582 1428 184.83      
7 A 1357 1224 220.27      
8 A 1187 1071 44.88      
9 A 1067 963 18.95      
10 A 878 793 86.23      
11 A 646 583 50.13      
12 A 626 565 75.71      
13 A 540 488 75.41      
14 A 534 482 6.58      
15 A 60 54 311.53      

Unscaled Zero Point Vibrational Energy (zpe) 12157.4 cm-1
Scaled (by 0.9026) Zero Point Vibrational Energy (zpe) 10973.3 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 HF/6-31G**
ABC
0.40147 0.36928 0.19235

See section I.F.4 to change rotational constant units
Geometric Data calculated at HF/6-31G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.118 -0.000
O2 -0.457 1.237 0.000
N3 1.257 -0.232 -0.001
O4 -0.831 -0.954 0.000
H5 1.938 0.488 0.002
H6 1.530 -1.184 0.002
H7 -1.726 -0.648 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.19401.34371.33242.01242.04001.8517
O21.19402.25762.22272.50983.13232.2718
N31.34372.25762.20950.99070.99073.0121
O41.33242.22272.20953.12202.37210.9462
H52.01242.50980.99073.12201.72113.8360
H62.04003.13230.99072.37211.72113.3000
H71.85172.27183.01210.94623.83603.3000

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 118.316 C1 N3 H6 121.084
C1 O4 H7 107.496 O2 C1 N3 125.553
O2 C1 O4 123.140 N3 C1 O4 111.307
H5 N3 H6 120.599
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.941      
2 O -0.606      
3 N -0.753      
4 O -0.608      
5 H 0.329      
6 H 0.328      
7 H 0.369      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.386 -2.186 0.010 2.589
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.593 1.305 0.019
y 1.305 -26.639 -0.005
z 0.019 -0.005 -23.502
Traceless
 xyz
x 10.477 1.305 0.019
y 1.305 -7.591 -0.005
z 0.019 -0.005 -2.886
Polar
3z2-r2-5.772
x2-y212.046
xy1.305
xz0.019
yz-0.005


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.671 -0.238 0.000
y -0.238 3.437 0.000
z 0.000 0.000 1.652


<r2> (average value of r2) Å2
<r2> 62.867
(<r2>)1/2 7.929