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

using model chemistry: B2PLYP/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 B2PLYP/cc-pVDZ
 hartrees
Energy at 0K-244.937463
Energy at 298.15K 
HF Energy-244.718886
Nuclear repulsion energy123.184947
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 B2PLYP/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' 3793 3632 92.18      
2 A' 3790 3630 62.21      
3 A' 3640 3486 57.52      
4 A' 1863 1785 464.53      
5 A' 1602 1534 147.19      
6 A' 1446 1385 111.27      
7 A' 1244 1192 198.84      
8 A' 1078 1032 32.27      
9 A' 964 923 39.80      
10 A' 585 560 34.44      
11 A' 488 468 5.50      
12 A" 784 751 27.56      
13 A" 596 571 57.88      
14 A" 485 465 60.61      
15 A" 297i 284i 217.12      

Unscaled Zero Point Vibrational Energy (zpe) 11031.2 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 10564.6 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 B2PLYP/cc-pVDZ
ABC
0.38347 0.36121 0.18600

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.131 0.000
O2 -0.060 1.345 0.000
N3 1.139 -0.612 0.000
O4 -1.096 -0.681 0.000
H5 2.024 -0.129 0.000
H6 1.104 -1.620 0.000
H7 -1.849 -0.070 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21551.35991.36412.04032.06981.8603
O21.21552.29532.27542.55263.18532.2808
N31.35992.29532.23591.00821.00853.0371
O41.36412.27542.23593.16812.39150.9703
H52.04032.55261.00823.16811.75223.8735
H62.06983.18531.00852.39151.75223.3351
H71.86032.28083.03710.97033.87353.3351

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 118.232 C1 N3 H6 121.118
C1 O4 H7 104.404 O2 C1 N3 125.974
O2 C1 O4 123.695 N3 C1 O4 110.331
H5 N3 H6 120.650
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.236      
2 O -0.293      
3 N -0.130      
4 O -0.216      
5 H 0.120      
6 H 0.117      
7 H 0.166      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.807 -2.241 0.000 2.382
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.378 -2.435 0.000
y -2.435 -25.551 0.000
z 0.000 0.000 -23.419
Traceless
 xyz
x 9.106 -2.435 0.000
y -2.435 -6.152 0.000
z 0.000 0.000 -2.954
Polar
3z2-r2-5.908
x2-y210.173
xy-2.435
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.165 -0.315 0.000
y -0.315 4.011 0.000
z 0.000 0.000 1.784


<r2> (average value of r2) Å2
<r2> 64.403
(<r2>)1/2 8.025

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP/cc-pVDZ
 hartrees
Energy at 0K-244.937841
Energy at 298.15K-244.942715
HF Energy-244.719006
Nuclear repulsion energy123.116924
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 B2PLYP/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 3791 3631 84.61      
2 A 3743 3585 51.85      
3 A 3609 3456 40.70      
4 A 1864 1785 436.39      
5 A 1613 1544 115.80      
6 A 1447 1385 123.58      
7 A 1250 1198 160.34      
8 A 1098 1052 74.77      
9 A 967 926 35.42      
10 A 783 750 44.25      
11 A 591 566 58.68      
12 A 576 552 64.90      
13 A 504 483 16.41      
14 A 462 443 18.10      
15 A 401 384 248.19      

Unscaled Zero Point Vibrational Energy (zpe) 11349.5 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 10869.4 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 B2PLYP/cc-pVDZ
ABC
0.38332 0.35996 0.18615

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.042 0.124 -0.003
O2 -0.480 1.257 0.008
N3 1.281 -0.224 -0.066
O4 -0.825 -0.991 0.003
H5 1.930 0.513 0.172
H6 1.532 -1.165 0.211
H7 -1.734 -0.651 0.008

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21431.36931.36262.01762.04581.8610
O21.21432.30232.27372.52793.15502.2824
N31.36932.30232.24181.01131.01183.0453
O41.36262.27372.24183.14342.37270.9704
H52.01762.52791.01133.14341.72483.8479
H62.04583.15501.01182.37271.72483.3124
H71.86102.28243.04530.97043.84793.3124

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 115.059 C1 N3 H6 117.663
C1 O4 H7 104.564 O2 C1 N3 125.931
O2 C1 O4 123.753 N3 C1 O4 110.286
H5 N3 H6 116.975
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.231      
2 O -0.287      
3 N -0.134      
4 O -0.213      
5 H 0.120      
6 H 0.117      
7 H 0.167      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.224 -1.786 0.754 2.292
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.493 1.220 1.462
y 1.220 -26.079 -0.379
z 1.462 -0.379 -23.287
Traceless
 xyz
x 9.190 1.220 1.462
y 1.220 -6.689 -0.379
z 1.462 -0.379 -2.501
Polar
3z2-r2-5.002
x2-y210.586
xy1.220
xz1.462
yz-0.379


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.333 -0.193 0.029
y -0.193 3.860 -0.008
z 0.029 -0.008 1.835


<r2> (average value of r2) Å2
<r2> 64.445
(<r2>)1/2 8.028