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

using model chemistry: B3PW91/6-31G*

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 B3PW91/6-31G*
 hartrees
Energy at 0K-245.039934
Energy at 298.15K 
HF Energy-245.039934
Nuclear repulsion energy123.433789
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 B3PW91/6-31G*
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' 3786 3622 67.72      
2 A' 3776 3613 73.18      
3 A' 3654 3496 57.23      
4 A' 1885 1803 482.99      
5 A' 1641 1570 146.20      
6 A' 1465 1402 129.59      
7 A' 1249 1195 208.18      
8 A' 1088 1041 33.22      
9 A' 975 933 34.15      
10 A' 584 559 37.40      
11 A' 486 465 7.55      
12 A" 780 747 38.46      
13 A" 602 576 69.80      
14 A" 490 469 66.36      
15 A" 203i 194i 283.05      

Unscaled Zero Point Vibrational Energy (zpe) 11129.7 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 10647.8 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 B3PW91/6-31G*
ABC
0.38551 0.36236 0.18679

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.129 0.000
O2 -0.060 1.342 0.000
N3 1.136 -0.610 0.000
O4 -1.094 -0.678 0.000
H5 2.019 -0.129 0.000
H6 1.110 -1.616 0.000
H7 -1.851 -0.070 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21451.35571.35982.03582.06831.8611
O21.21452.28962.26962.54713.18122.2803
N31.35572.28962.23171.00551.00643.0354
O41.35982.26962.23173.16162.39540.9706
H52.03582.54711.00553.16161.74323.8703
H62.06833.18121.00642.39541.74323.3400
H71.86112.28033.03540.97063.87033.3400

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 118.373 C1 N3 H6 121.536
C1 O4 H7 104.768 O2 C1 N3 125.873
O2 C1 O4 123.589 N3 C1 O4 110.537
H5 N3 H6 120.091
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.723      
2 O -0.506      
3 N -0.790      
4 O -0.602      
5 H 0.373      
6 H 0.371      
7 H 0.431      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.798 -2.285 0.000 2.420
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.782 -2.518 0.000
y -2.518 -25.465 0.000
z 0.000 0.000 -23.500
Traceless
 xyz
x 9.700 -2.518 0.000
y -2.518 -6.324 0.000
z 0.000 0.000 -3.376
Polar
3z2-r2-6.753
x2-y210.683
xy-2.518
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.068 -0.324 0.000
y -0.324 3.982 0.000
z 0.000 0.000 1.693


<r2> (average value of r2) Å2
<r2> 64.082
(<r2>)1/2 8.005

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/6-31G*
 hartrees
Energy at 0K-245.040009
Energy at 298.15K-245.044738
HF Energy-245.040009
Nuclear repulsion energy123.392816
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 B3PW91/6-31G*
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 3777 3614 76.26      
2 A 3766 3603 57.09      
3 A 3639 3481 49.47      
4 A 1886 1804 469.56      
5 A 1647 1576 132.72      
6 A 1464 1400 133.94      
7 A 1251 1197 188.55      
8 A 1097 1049 52.58      
9 A 976 934 33.49      
10 A 780 746 46.99      
11 A 596 570 82.70      
12 A 583 557 42.50      
13 A 500 478 30.38      
14 A 470 449 26.38      
15 A 284 272 292.24      

Unscaled Zero Point Vibrational Energy (zpe) 11357.1 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 10865.4 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 B3PW91/6-31G*
ABC
0.38546 0.36164 0.18681

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.123 -0.002
O2 -0.477 1.255 0.005
N3 1.274 -0.224 -0.045
O4 -0.827 -0.986 0.002
H5 1.945 0.509 0.117
H6 1.548 -1.177 0.137
H7 -1.737 -0.648 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21381.35991.35962.02582.05711.8629
O21.21382.29262.26882.53653.16742.2822
N31.35992.29262.23521.00681.00773.0403
O41.35962.26882.23523.15132.38670.9705
H52.02582.53651.00683.15131.73143.8603
H62.05713.16741.00772.38671.73143.3299
H71.86292.28223.04030.97053.86033.3299

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 116.952 C1 N3 H6 119.918
C1 O4 H7 104.927 O2 C1 N3 125.852
O2 C1 O4 123.579 N3 C1 O4 110.553
H5 N3 H6 118.521
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.714      
2 O -0.502      
3 N -0.781      
4 O -0.600      
5 H 0.370      
6 H 0.368      
7 H 0.432      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.356 -1.880 0.584 2.391
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.601 1.218 1.142
y 1.218 -25.962 -0.277
z 1.142 -0.277 -23.435
Traceless
 xyz
x 10.097 1.218 1.142
y 1.218 -6.944 -0.277
z 1.142 -0.277 -3.154
Polar
3z2-r2-6.307
x2-y211.361
xy1.218
xz1.142
yz-0.277


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.254 -0.228 0.005
y -0.228 3.815 -0.000
z 0.005 -0.000 1.719


<r2> (average value of r2) Å2
<r2> 64.117
(<r2>)1/2 8.007