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

using model chemistry: B3LYP/CEP-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 B3LYP/CEP-31G*
 hartrees
Energy at 0K-49.341499
Energy at 298.15K 
HF Energy-49.341499
Nuclear repulsion energy68.407201
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 B3LYP/CEP-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' 3788 3658 71.76      
2 A' 3762 3633 62.74      
3 A' 3623 3499 56.08      
4 A' 1834 1771 567.59      
5 A' 1611 1555 130.10      
6 A' 1419 1370 131.08      
7 A' 1238 1195 245.73      
8 A' 1057 1021 26.38      
9 A' 943 910 37.22      
10 A' 572 552 32.42      
11 A' 473 457 7.86      
12 A" 755 730 19.34      
13 A" 581 561 73.34      
14 A" 466 450 80.44      
15 A" 283i 273i 274.47      

Unscaled Zero Point Vibrational Energy (zpe) 10918.7 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 10544.2 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 B3LYP/CEP-31G*
ABC
0.37644 0.35316 0.18222

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.131 0.000
O2 -0.065 1.358 0.000
N3 1.154 -0.616 0.000
O4 -1.107 -0.689 0.000
H5 2.040 -0.124 0.000
H6 1.126 -1.630 0.000
H7 -1.869 -0.078 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22861.37441.37742.05582.09031.8802
O21.22862.31982.29682.57393.21672.3055
N31.37442.31982.26161.01391.01473.0697
O41.37742.29682.26163.19712.42280.9766
H52.05582.57391.01393.19711.76243.9087
H62.09033.21671.01472.42281.76243.3727
H71.88022.30553.06970.97663.90873.3727

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 118.016 C1 N3 H6 121.343
C1 O4 H7 104.731 O2 C1 N3 125.949
O2 C1 O4 123.511 N3 C1 O4 110.540
H5 N3 H6 120.641
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.215      
2 O -0.149      
3 N -0.372      
4 O -0.350      
5 H 0.341      
6 H 0.335      
7 H 0.410      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.889 -2.408 0.000 2.566
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.858 -2.636 0.000
y -2.636 -26.174 0.000
z 0.000 0.000 -24.085
Traceless
 xyz
x 10.272 -2.636 0.000
y -2.636 -6.703 0.000
z 0.000 0.000 -3.569
Polar
3z2-r2-7.137
x2-y211.316
xy-2.636
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.245 -0.333 0.000
y -0.333 4.254 0.000
z 0.000 0.000 2.154


<r2> (average value of r2) Å2
<r2> 55.064
(<r2>)1/2 7.420

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3LYP/CEP-31G*
 hartrees
Energy at 0K-49.341798
Energy at 298.15K-49.346572
HF Energy-49.341798
Nuclear repulsion energy68.397245
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 B3LYP/CEP-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 3787 3657 71.46      
2 A 3726 3598 47.34      
3 A 3597 3474 41.51      
4 A 1836 1773 538.94      
5 A 1626 1570 111.51      
6 A 1417 1369 134.31      
7 A 1243 1200 201.10      
8 A 1079 1042 69.62      
9 A 946 914 35.58      
10 A 756 730 36.33      
11 A 578 558 70.23      
12 A 565 546 73.60      
13 A 488 472 24.98      
14 A 447 432 21.46      
15 A 390 377 298.56      

Unscaled Zero Point Vibrational Energy (zpe) 11240.5 cm-1
Scaled (by 0.9657) Zero Point Vibrational Energy (zpe) 10855.0 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 B3LYP/CEP-31G*
ABC
0.37637 0.35209 0.18234

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3LYP/CEP-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.125 -0.001
O2 -0.481 1.270 0.007
N3 1.294 -0.231 -0.062
O4 -0.839 -0.997 0.003
H5 1.950 0.511 0.164
H6 1.550 -1.181 0.192
H7 -1.754 -0.654 0.002

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22751.38251.37652.03512.06741.8818
O21.22752.32532.29532.55183.18902.3075
N31.38252.32532.26761.01601.01683.0778
O41.37652.29532.26763.17522.40430.9767
H52.03512.55181.01603.17521.73913.8866
H62.06743.18901.01682.40431.73913.3515
H71.88182.30753.07780.97673.88663.3515

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 115.247 C1 N3 H6 118.211
C1 O4 H7 104.923 O2 C1 N3 125.887
O2 C1 O4 123.531 N3 C1 O4 110.547
H5 N3 H6 117.639
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYP/CEP-31G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C -0.202      
2 O -0.147      
3 N -0.373      
4 O -0.348      
5 H 0.333      
6 H 0.326      
7 H 0.411      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.365 -1.939 0.792 2.501
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.916 1.317 1.618
y 1.317 -26.730 -0.387
z 1.618 -0.387 -23.949
Traceless
 xyz
x 10.423 1.317 1.618
y 1.317 -7.297 -0.387
z 1.618 -0.387 -3.126
Polar
3z2-r2-6.253
x2-y211.814
xy1.317
xz1.618
yz-0.387


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.436 -0.248 -0.018
y -0.248 4.101 0.010
z -0.018 0.010 2.192


<r2> (average value of r2) Å2
<r2> 55.071
(<r2>)1/2 7.421