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

using model chemistry: B2PLYP/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 B2PLYP/6-31G*
 hartrees
Energy at 0K-244.903989
Energy at 298.15K 
HF Energy-244.692063
Nuclear repulsion energy123.163996
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/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' 3793 3601 68.47      
2 A' 3758 3567 75.95      
3 A' 3660 3474 63.24      
4 A' 1873 1778 466.30      
5 A' 1652 1568 131.86      
6 A' 1467 1392 129.77      
7 A' 1256 1192 210.63      
8 A' 1095 1039 37.25      
9 A' 969 919 38.19      
10 A' 583 554 36.56      
11 A' 489 464 6.77      
12 A" 774 735 38.04      
13 A" 605 574 70.06      
14 A" 492 467 66.47      
15 A" 264i 250i 288.15      

Unscaled Zero Point Vibrational Energy (zpe) 11100.3 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 10536.4 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/6-31G*
ABC
0.38280 0.36155 0.18594

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.131 0.000
O2 -0.070 1.346 0.000
N3 1.142 -0.603 0.000
O4 -1.090 -0.690 0.000
H5 2.022 -0.117 0.000
H6 1.119 -1.609 0.000
H7 -1.854 -0.088 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21781.35751.36462.03722.06801.8667
O21.21782.29552.27752.55303.18522.2890
N31.35752.29552.23441.00521.00593.0401
O41.36462.27752.23443.16492.39280.9722
H52.03722.55301.00523.16491.74393.8762
H62.06803.18521.00592.39281.74393.3392
H71.86672.28903.04010.97223.87623.3392

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 118.374 C1 N3 H6 121.376
C1 O4 H7 104.796 O2 C1 N3 125.999
O2 C1 O4 123.662 N3 C1 O4 110.339
H5 N3 H6 120.250
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.719      
2 O -0.495      
3 N -0.779      
4 O -0.609      
5 H 0.367      
6 H 0.366      
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
  0.814 -2.230 0.000 2.374
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.033 -2.444 0.000
y -2.444 -25.743 0.000
z 0.000 0.000 -23.660
Traceless
 xyz
x 9.668 -2.444 0.000
y -2.444 -6.397 0.000
z 0.000 0.000 -3.271
Polar
3z2-r2-6.543
x2-y210.710
xy-2.444
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.074 -0.322 0.000
y -0.322 4.018 0.000
z 0.000 0.000 1.672


<r2> (average value of r2) Å2
<r2> 64.442
(<r2>)1/2 8.028

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP/6-31G*
 hartrees
Energy at 0K-244.904188
Energy at 298.15K-244.909007
HF Energy-244.692085
Nuclear repulsion energy123.103385
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/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 3762 3571 60.14      
2 A 3759 3568 72.43      
3 A 3636 3452 49.84      
4 A 1874 1778 444.05      
5 A 1662 1578 114.25      
6 A 1465 1390 133.27      
7 A 1260 1196 177.15      
8 A 1109 1053 70.50      
9 A 969 920 36.74      
10 A 774 735 53.08      
11 A 596 566 87.67      
12 A 582 552 43.48      
13 A 505 479 27.23      
14 A 469 445 21.26      
15 A 362 344 302.67      

Unscaled Zero Point Vibrational Energy (zpe) 11391.6 cm-1
Scaled (by 0.9492) Zero Point Vibrational Energy (zpe) 10812.9 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 B2PLYP/6-31G*
ABC
0.38264 0.36055 0.18598

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.124 -0.002
O2 -0.479 1.259 0.007
N3 1.277 -0.225 -0.055
O4 -0.826 -0.991 0.003
H5 1.939 0.508 0.144
H6 1.540 -1.172 0.171
H7 -1.739 -0.655 0.005

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21681.36421.36412.02162.05101.8685
O21.21682.30032.27652.53603.16422.2914
N31.36422.30032.23931.00721.00793.0470
O41.36412.27652.23933.14852.37930.9721
H52.02162.53601.00723.14851.72623.8598
H62.05103.16421.00792.37931.72623.3234
H71.86852.29143.04700.97213.85983.3234

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 116.156 C1 N3 H6 118.922
C1 O4 H7 104.980 O2 C1 N3 125.966
O2 C1 O4 123.683 N3 C1 O4 110.325
H5 N3 H6 117.873
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/6-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.707      
2 O -0.489      
3 N -0.767      
4 O -0.606      
5 H 0.363      
6 H 0.361      
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
  1.275 -1.809 0.722 2.328
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.038 1.243 1.397
y 1.243 -26.233 -0.347
z 1.397 -0.347 -23.562
Traceless
 xyz
x 9.860 1.243 1.397
y 1.243 -6.933 -0.347
z 1.397 -0.347 -2.927
Polar
3z2-r2-5.853
x2-y211.195
xy1.243
xz1.397
yz-0.347


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.258 -0.233 0.007
y -0.233 3.860 -0.001
z 0.007 -0.001 1.712


<r2> (average value of r2) Å2
<r2> 64.495
(<r2>)1/2 8.031