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

using model chemistry: wB97X-D/TZVP

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 wB97X-D/TZVP
 hartrees
Energy at 0K-245.160543
Energy at 298.15K-245.165068
HF Energy-245.160543
Nuclear repulsion energy124.002000
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 wB97X-D/TZVP
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' 3875 3701 90.97      
2 A' 3802 3631 75.58      
3 A' 3666 3501 63.54      
4 A' 1863 1780 608.06      
5 A' 1632 1559 143.44      
6 A' 1452 1387 162.54      
7 A' 1244 1188 207.84      
8 A' 1090 1041 40.02      
9 A' 977 933 41.43      
10 A' 598 571 34.61      
11 A' 497 475 7.40      
12 A" 791 755 30.36      
13 A" 588 562 71.25      
14 A" 478 456 68.26      
15 A" 119 113 254.25      

Unscaled Zero Point Vibrational Energy (zpe) 11336.0 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 10825.9 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 wB97X-D/TZVP
ABC
0.39053 0.36409 0.18843

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.129 0.000
O2 -0.028 1.334 0.000
N3 1.121 -0.632 0.000
O4 -1.105 -0.646 0.000
H5 2.008 -0.167 0.000
H6 1.068 -1.633 0.000
H7 -1.862 -0.053 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20571.35511.34962.03002.05981.8704
O21.20572.27752.25422.52983.16282.2992
N31.35512.27752.22641.00181.00233.0385
O41.34962.25422.22643.15012.38610.9612
H52.03002.52981.00183.15011.74223.8716
H62.05983.16281.00232.38611.74223.3278
H71.87042.29923.03850.96123.87163.3278

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 118.161 C1 N3 H6 121.076
C1 O4 H7 106.876 O2 C1 N3 125.488
O2 C1 O4 123.708 N3 C1 O4 110.804
H5 N3 H6 120.763
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.315      
2 O -0.389      
3 N -0.442      
4 O -0.334      
5 H 0.273      
6 H 0.268      
7 H 0.309      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.789 -2.413 0.000 2.539
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.240 -2.506 0.000
y -2.506 -26.542 0.000
z 0.000 0.000 -24.065
Traceless
 xyz
x 10.063 -2.506 0.000
y -2.506 -6.889 0.000
z 0.000 0.000 -3.174
Polar
3z2-r2-6.347
x2-y211.302
xy-2.506
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.352 -0.334 0.000
y -0.334 4.491 0.000
z 0.000 0.000 2.510


<r2> (average value of r2) Å2
<r2> 64.106
(<r2>)1/2 8.007

Conformer 2 (C1)

Jump to S1C1
Energy calculated at wB97X-D/TZVP
 hartrees
Energy at 0K-245.160549
Energy at 298.15K-245.165082
HF Energy-245.160549
Nuclear repulsion energy124.006528
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 wB97X-D/TZVP
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 3875 3701 91.43      
2 A 3806 3635 75.11      
3 A 3670 3505 63.46      
4 A 1865 1781 608.05      
5 A 1635 1562 140.19      
6 A 1453 1388 163.47      
7 A 1247 1191 209.21      
8 A 1093 1044 41.46      
9 A 978 934 41.12      
10 A 790 755 30.34      
11 A 598 572 34.35      
12 A 588 561 65.25      
13 A 500 478 7.42      
14 A 479 457 77.56      
15 A 122 116 251.00      

Unscaled Zero Point Vibrational Energy (zpe) 11349.4 cm-1
Scaled (by 0.955) Zero Point Vibrational Energy (zpe) 10838.7 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 wB97X-D/TZVP
ABC
0.39042 0.36424 0.18844

See section I.F.4 to change rotational constant units
Geometric Data calculated at wB97X-D/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.122 0.001
O2 -0.451 1.256 0.003
N3 1.265 -0.243 -0.031
O4 -0.843 -0.964 0.001
H5 1.954 0.477 0.078
H6 1.531 -1.202 0.094
H7 -1.748 -0.642 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20551.35631.34932.02782.05741.8702
O21.20552.27822.25372.52863.15852.2987
N31.35632.27822.22741.00261.00323.0396
O41.34932.25372.22743.14672.38730.9613
H52.02782.52861.00263.14671.73183.8683
H62.05743.15851.00322.38731.73183.3281
H71.87022.29873.03960.96133.86833.3281

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 117.776 C1 N3 H6 120.645
C1 O4 H7 106.872 O2 C1 N3 125.465
O2 C1 O4 123.696 N3 C1 O4 110.824
H5 N3 H6 119.408
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at wB97X-D/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.315      
2 O -0.389      
3 N -0.442      
4 O -0.334      
5 H 0.273      
6 H 0.268      
7 H 0.309      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.472 -2.068 0.001 2.538
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.822 1.157 0.004
y 1.157 -26.962 0.001
z 0.004 0.001 -24.064
Traceless
 xyz
x 10.691 1.157 0.004
y 1.157 -7.519 0.001
z 0.004 0.001 -3.172
Polar
3z2-r2-6.344
x2-y212.140
xy1.157
xz0.004
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.555 -0.314 0.000
y -0.314 4.290 0.000
z 0.000 0.000 2.511


<r2> (average value of r2) Å2
<r2> 64.102
(<r2>)1/2 8.006