return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: PBE1PBE/6-31+G**

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 no C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at PBE1PBE/6-31+G**
 hartrees
Energy at 0K-244.897980
Energy at 298.15K-244.902458
HF Energy-244.897980
Nuclear repulsion energy123.671848
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 PBE1PBE/6-31+G**
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' 3863 3691 102.95      
2 A' 3821 3650 86.17      
3 A' 3675 3511 68.24      
4 A' 1865 1782 615.99      
5 A' 1628 1555 162.92      
6 A' 1455 1390 167.13      
7 A' 1236 1181 193.67      
8 A' 1087 1038 31.29      
9 A' 984 940 37.74      
10 A' 587 561 37.00      
11 A' 489 468 7.58      
12 A" 786 751 27.92      
13 A" 595 568 65.23      
14 A" 484 462 76.24      
15 A" 102 98 253.02      

Unscaled Zero Point Vibrational Energy (zpe) 11328.1 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 10821.7 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 PBE1PBE/6-31+G**
ABC
0.38779 0.36306 0.18751

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.126 0.000
O2 -0.062 1.339 0.000
N3 1.137 -0.607 0.000
O4 -1.092 -0.675 0.000
H5 2.016 -0.121 0.000
H6 1.111 -1.611 0.000
H7 -1.854 -0.082 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21461.35231.35452.03062.06171.8660
O21.21462.28492.26252.53853.17432.2875
N31.35232.28492.22991.00431.00493.0369
O41.35452.26252.22993.15682.39320.9661
H52.03062.53851.00433.15681.74393.8702
H62.06173.17431.00492.39321.74393.3361
H71.86602.28753.03690.96613.87023.3361

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 118.260 C1 N3 H6 121.298
C1 O4 H7 105.835 O2 C1 N3 125.697
O2 C1 O4 123.359 N3 C1 O4 110.943
H5 N3 H6 120.442
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.624      
2 O -0.536      
3 N -0.646      
4 O -0.501      
5 H 0.342      
6 H 0.336      
7 H 0.381      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.825 -2.448 0.000 2.583
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.409 -2.545 0.000
y -2.545 -26.733 0.000
z 0.000 0.000 -24.491
Traceless
 xyz
x 10.203 -2.545 0.000
y -2.545 -6.783 0.000
z 0.000 0.000 -3.420
Polar
3z2-r2-6.841
x2-y211.324
xy-2.545
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.601 -0.328 0.000
y -0.328 4.786 0.000
z 0.000 0.000 2.843


<r2> (average value of r2) Å2
<r2> 64.501
(<r2>)1/2 8.031

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBE1PBE/6-31+G**
 hartrees
Energy at 0K-244.897979
Energy at 298.15K-244.902484
HF Energy-244.897979
Nuclear repulsion energy123.672764
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 PBE1PBE/6-31+G**
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 3866 3693 102.88      
2 A 3820 3650 85.77      
3 A 3676 3511 68.45      
4 A 1865 1782 616.52      
5 A 1629 1557 161.87      
6 A 1455 1390 167.87      
7 A 1236 1181 194.17      
8 A 1087 1038 30.35      
9 A 984 940 38.20      
10 A 786 750 27.80      
11 A 594 567 67.79      
12 A 587 561 36.99      
13 A 489 467 8.45      
14 A 483 461 72.96      
15 A 118 113 252.86      

Unscaled Zero Point Vibrational Energy (zpe) 11337.1 cm-1
Scaled (by 0.9553) Zero Point Vibrational Energy (zpe) 10830.4 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 PBE1PBE/6-31+G**
ABC
0.38773 0.36312 0.18751

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31+G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.039 0.120 -0.000
O2 -0.470 1.255 0.000
N3 1.268 -0.228 -0.003
O4 -0.832 -0.978 0.000
H5 1.956 0.503 0.007
H6 1.553 -1.192 0.008
H7 -1.740 -0.648 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21461.35191.35472.03112.06211.8661
O21.21462.28472.26272.53983.17462.2877
N31.35192.28472.22961.00421.00493.0364
O41.35472.26272.22963.15702.39390.9660
H52.03112.53981.00423.15701.74233.8706
H62.06213.17461.00492.39391.74233.3367
H71.86612.28773.03640.96603.87063.3367

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 118.344 C1 N3 H6 121.375
C1 O4 H7 105.832 O2 C1 N3 125.712
O2 C1 O4 123.362 N3 C1 O4 110.926
H5 N3 H6 120.266
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31+G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.625      
2 O -0.536      
3 N -0.646      
4 O -0.501      
5 H 0.342      
6 H 0.336      
7 H 0.381      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.541 -2.077 0.032 2.586
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.979 1.241 0.065
y 1.241 -27.158 -0.016
z 0.065 -0.016 -24.490
Traceless
 xyz
x 10.845 1.241 0.065
y 1.241 -7.423 -0.016
z 0.065 -0.016 -3.421
Polar
3z2-r2-6.842
x2-y212.179
xy1.241
xz0.065
yz-0.016


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.811 -0.320 -0.002
y -0.320 4.577 0.001
z -0.002 0.001 2.843


<r2> (average value of r2) Å2
<r2> 64.502
(<r2>)1/2 8.031