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

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

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 SVWN/6-311G**
 hartrees
Energy at 0K-243.988014
Energy at 298.15K-243.992555
HF Energy-243.988014
Nuclear repulsion energy123.926158
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 SVWN/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' 3705 3667 86.52      
2 A' 3685 3646 80.75      
3 A' 3548 3511 60.90      
4 A' 1852 1833 457.92      
5 A' 1551 1535 207.32      
6 A' 1417 1402 85.14      
7 A' 1187 1175 188.83      
8 A' 1045 1034 20.98      
9 A' 957 947 39.71      
10 A' 572 566 40.95      
11 A' 470 465 7.31      
12 A" 773 765 28.15      
13 A" 591 585 62.34      
14 A" 470 465 59.38      
15 A" 169 167 236.03      

Unscaled Zero Point Vibrational Energy (zpe) 10996.8 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 10882.4 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 SVWN/6-311G**
ABC
0.38965 0.36570 0.18865

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.127 0.000
O2 -0.072 1.335 0.000
N3 1.135 -0.599 0.000
O4 -1.082 -0.683 0.000
H5 2.018 -0.103 0.000
H6 1.109 -1.612 0.000
H7 -1.842 -0.070 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20961.34771.35202.03092.06291.8525
O21.20962.27942.25662.53633.17462.2601
N31.34772.27942.21921.01241.01343.0238
O41.35202.25662.21923.15402.38040.9759
H52.03092.53631.01243.15401.76153.8599
H62.06293.17461.01342.38041.76153.3296
H71.85252.26013.02380.97593.85993.3296

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 118.059 C1 N3 H6 121.129
C1 O4 H7 104.297 O2 C1 N3 126.001
O2 C1 O4 123.419 N3 C1 O4 110.580
H5 N3 H6 120.812
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.370      
2 O -0.347      
3 N -0.483      
4 O -0.333      
5 H 0.263      
6 H 0.258      
7 H 0.271      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.864 -2.288 0.000 2.446
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.192 -2.421 0.000
y -2.421 -25.886 0.000
z 0.000 0.000 -23.887
Traceless
 xyz
x 9.694 -2.421 0.000
y -2.421 -6.346 0.000
z 0.000 0.000 -3.348
Polar
3z2-r2-6.696
x2-y210.693
xy-2.421
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.491 -0.337 0.000
y -0.337 4.223 0.000
z 0.000 0.000 2.081


<r2> (average value of r2) Å2
<r2> 63.861
(<r2>)1/2 7.991

Conformer 2 (C1)

Jump to S1C1
Energy calculated at SVWN/6-311G**
 hartrees
Energy at 0K-243.988014
Energy at 298.15K-243.992563
HF Energy-243.988014
Nuclear repulsion energy123.927346
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 SVWN/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 3707 3668 86.50      
2 A 3685 3647 80.69      
3 A 3549 3512 60.92      
4 A 1853 1833 458.23      
5 A 1552 1536 206.75      
6 A 1417 1402 85.77      
7 A 1187 1175 188.23      
8 A 1045 1034 21.16      
9 A 957 947 39.96      
10 A 773 765 28.21      
11 A 591 585 61.51      
12 A 572 566 40.89      
13 A 471 466 9.51      
14 A 470 465 58.37      
15 A 175 173 235.81      

Unscaled Zero Point Vibrational Energy (zpe) 11001.1 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 10886.7 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 SVWN/6-311G**
ABC
0.38954 0.36580 0.18865

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.121 0.000
O2 -0.491 1.243 0.000
N3 1.266 -0.208 -0.000
O4 -0.810 -0.991 0.000
H5 1.946 0.542 0.001
H6 1.563 -1.177 0.001
H7 -1.724 -0.652 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20961.34761.35212.03092.06281.8527
O21.20962.27942.25692.53643.17452.2607
N31.34762.27942.21891.01231.01343.0236
O41.35212.25692.21893.15382.37990.9758
H52.03092.53641.01233.15381.76143.8600
H62.06283.17451.01342.37991.76143.3291
H71.85272.26073.02360.97583.86003.3291

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 118.069 C1 N3 H6 121.131
C1 O4 H7 104.312 O2 C1 N3 126.009
O2 C1 O4 123.436 N3 C1 O4 110.555
H5 N3 H6 120.800
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at SVWN/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.370      
2 O -0.347      
3 N -0.483      
4 O -0.333      
5 H 0.263      
6 H 0.258      
7 H 0.271      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.546 -1.896 0.003 2.446
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.811 1.284 0.006
y 1.284 -26.267 -0.001
z 0.006 -0.001 -23.886
Traceless
 xyz
x 10.265 1.284 0.006
y 1.284 -6.918 -0.001
z 0.006 -0.001 -3.347
Polar
3z2-r2-6.695
x2-y211.455
xy1.284
xz0.006
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.666 -0.189 0.000
y -0.189 4.047 0.000
z 0.000 0.000 2.081


<r2> (average value of r2) Å2
<r2> 63.860
(<r2>)1/2 7.991