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

using model chemistry: B3PW91/cc-pVDZ

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-pVDZ
 hartrees
Energy at 0K-245.066165
Energy at 298.15K 
HF Energy-245.066165
Nuclear repulsion energy123.462676
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-pVDZ
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' 3790 3657 86.54      
2 A' 3778 3646 70.78      
3 A' 3629 3502 54.84      
4 A' 1874 1808 484.65      
5 A' 1588 1533 170.90      
6 A' 1445 1394 104.30      
7 A' 1235 1192 193.96      
8 A' 1071 1033 26.86      
9 A' 971 937 36.71      
10 A' 585 564 35.77      
11 A' 485 468 6.32      
12 A" 787 760 27.96      
13 A" 594 573 58.53      
14 A" 485 468 59.23      
15 A" 244i 235i 213.40      

Unscaled Zero Point Vibrational Energy (zpe) 11036.0 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 10649.7 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 B3PW91/cc-pVDZ
ABC
0.38612 0.36232 0.18692

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.129 0.000
O2 -0.054 1.341 0.000
N3 1.134 -0.615 0.000
O4 -1.097 -0.673 0.000
H5 2.020 -0.133 0.000
H6 1.100 -1.624 0.000
H7 -1.847 -0.057 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21301.35661.35912.03702.06931.8561
O21.21302.28892.26782.54483.18132.2729
N31.35662.28892.23221.00841.00903.0329
O41.35912.26782.23223.16362.39410.9704
H52.03702.54481.00843.16361.75153.8676
H62.06933.18131.00902.39411.75153.3375
H71.85612.27293.03290.97043.86763.3375

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 118.177 C1 N3 H6 121.327
C1 O4 H7 104.415 O2 C1 N3 125.842
O2 C1 O4 123.595 N3 C1 O4 110.563
H5 N3 H6 120.496
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.236      
2 O -0.303      
3 N -0.140      
4 O -0.212      
5 H 0.127      
6 H 0.123      
7 H 0.170      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.807 -2.315 0.000 2.451
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.077 -2.487 0.000
y -2.487 -25.312 0.000
z 0.000 0.000 -23.245
Traceless
 xyz
x 9.202 -2.487 0.000
y -2.487 -6.151 0.000
z 0.000 0.000 -3.051
Polar
3z2-r2-6.102
x2-y210.235
xy-2.487
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.150 -0.320 0.000
y -0.320 3.974 0.000
z 0.000 0.000 1.803


<r2> (average value of r2) Å2
<r2> 64.022
(<r2>)1/2 8.001

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/cc-pVDZ
 hartrees
Energy at 0K-245.066345
Energy at 298.15K-245.071145
HF Energy-245.066345
Nuclear repulsion energy123.403895
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-pVDZ
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 3789 3657 85.62      
2 A 3745 3614 59.09      
3 A 3608 3482 43.99      
4 A 1876 1810 466.15      
5 A 1596 1540 142.36      
6 A 1445 1394 119.13      
7 A 1239 1195 168.84      
8 A 1085 1047 53.89      
9 A 973 939 34.96      
10 A 786 759 38.20      
11 A 590 569 55.63      
12 A 577 557 61.90      
13 A 499 481 19.98      
14 A 462 446 21.09      
15 A 335 324 238.73      

Unscaled Zero Point Vibrational Energy (zpe) 11301.3 cm-1
Scaled (by 0.965) Zero Point Vibrational Energy (zpe) 10905.8 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 B3PW91/cc-pVDZ
ABC
0.38604 0.36126 0.18699

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.123 -0.003
O2 -0.475 1.254 0.007
N3 1.276 -0.226 -0.056
O4 -0.828 -0.985 0.003
H5 1.938 0.510 0.147
H6 1.539 -1.174 0.177
H7 -1.735 -0.640 0.007

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21201.36271.35902.02162.05171.8583
O21.21202.29352.26652.52903.15952.2748
N31.36272.29352.23721.01061.01133.0398
O41.35902.26652.23723.14742.38100.9704
H52.02162.52901.01063.14741.73113.8514
H62.05173.15951.01132.38101.73113.3218
H71.85832.27483.03980.97043.85143.3218

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 116.022 C1 N3 H6 118.846
C1 O4 H7 104.600 O2 C1 N3 125.842
O2 C1 O4 123.568 N3 C1 O4 110.569
H5 N3 H6 117.777
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.232      
2 O -0.299      
3 N -0.144      
4 O -0.210      
5 H 0.127      
6 H 0.123      
7 H 0.170      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.330 -1.878 0.636 2.388
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.989 1.172 1.244
y 1.172 -25.842 -0.321
z 1.244 -0.321 -23.150
Traceless
 xyz
x 9.507 1.172 1.244
y 1.172 -6.773 -0.321
z 1.244 -0.321 -2.735
Polar
3z2-r2-5.469
x2-y210.853
xy1.172
xz1.244
yz-0.321


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.324 -0.194 0.022
y -0.194 3.814 -0.006
z 0.022 -0.006 1.838


<r2> (average value of r2) Å2
<r2> 64.061
(<r2>)1/2 8.004