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: PBEPBE/cc-pVDZ

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 PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-244.893366
Energy at 298.15K 
HF Energy-244.893366
Nuclear repulsion energy122.340439
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 PBEPBE/cc-pVDZ
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' 3678 3657 58.34      
2 A' 3643 3622 57.56      
3 A' 3529 3508 40.64      
4 A' 1811 1801 410.49      
5 A' 1531 1522 145.08      
6 A' 1391 1383 84.97      
7 A' 1192 1185 182.89      
8 A' 1032 1026 25.75      
9 A' 926 920 44.54      
10 A' 560 556 31.55      
11 A' 467 465 6.43      
12 A" 748 744 17.86      
13 A" 584 580 54.02      
14 A" 465 463 54.40      
15 A" 274i 272i 193.79      

Unscaled Zero Point Vibrational Energy (zpe) 10641.0 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 10579.3 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 PBEPBE/cc-pVDZ
ABC
0.37726 0.35748 0.18355

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.132 0.000
O2 -0.062 1.355 0.000
N3 1.145 -0.613 0.000
O4 -1.102 -0.691 0.000
H5 2.035 -0.122 0.000
H6 1.118 -1.629 0.000
H7 -1.854 -0.061 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22461.36601.37562.05062.08591.8641
O21.22462.30832.29502.56463.20892.2835
N31.36602.30832.24931.01591.01703.0499
O41.37562.29502.24933.18852.41060.9810
H52.05062.56461.01593.18851.76443.8895
H62.08593.20891.01702.41061.76443.3608
H71.86412.28353.04990.98103.88953.3608

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 118.089 C1 N3 H6 121.474
C1 O4 H7 103.284 O2 C1 N3 125.925
O2 C1 O4 123.824 N3 C1 O4 110.251
H5 N3 H6 120.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.161      
2 O -0.264      
3 N -0.092      
4 O -0.181      
5 H 0.112      
6 H 0.107      
7 H 0.157      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.866 -2.229 0.000 2.392
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.264 -2.417 0.000
y -2.417 -25.208 0.000
z 0.000 0.000 -23.388
Traceless
 xyz
x 9.034 -2.417 0.000
y -2.417 -5.883 0.000
z 0.000 0.000 -3.152
Polar
3z2-r2-6.303
x2-y29.945
xy-2.417
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.513 -0.341 0.000
y -0.341 4.176 0.000
z 0.000 0.000 1.837


<r2> (average value of r2) Å2
<r2> 64.968
(<r2>)1/2 8.060

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/cc-pVDZ
 hartrees
Energy at 0K-244.893677
Energy at 298.15K-244.898434
HF Energy-244.893677
Nuclear repulsion energy122.277499
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 PBEPBE/cc-pVDZ
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 3641 3620 59.65      
2 A 3632 3611 42.05      
3 A 3497 3477 28.41      
4 A 1811 1801 389.61      
5 A 1540 1532 113.62      
6 A 1392 1384 99.49      
7 A 1198 1191 149.12      
8 A 1049 1043 64.21      
9 A 931 925 40.25      
10 A 747 743 29.58      
11 A 572 569 71.47      
12 A 559 555 40.13      
13 A 484 481 14.37      
14 A 441 439 16.99      
15 A 379 377 227.11      

Unscaled Zero Point Vibrational Energy (zpe) 10936.2 cm-1
Scaled (by 0.9942) Zero Point Vibrational Energy (zpe) 10872.8 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 PBEPBE/cc-pVDZ
ABC
0.37722 0.35625 0.18371

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBEPBE/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.042 0.125 -0.002
O2 -0.484 1.266 0.008
N3 1.287 -0.224 -0.066
O4 -0.829 -1.001 0.003
H5 1.941 0.519 0.174
H6 1.547 -1.173 0.206
H7 -1.742 -0.641 0.007

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22341.37481.37432.02882.06191.8650
O21.22342.31522.29302.54233.17972.2844
N31.37482.31522.25491.01911.02033.0579
O41.37432.29302.25493.16452.39100.9812
H52.02882.54231.01913.16451.73783.8648
H62.06193.17971.02032.39101.73783.3376
H71.86502.28443.05790.98123.86483.3376

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 115.063 C1 N3 H6 118.067
C1 O4 H7 103.437 O2 C1 N3 125.916
O2 C1 O4 123.836 N3 C1 O4 110.211
H5 N3 H6 116.878
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.156      
2 O -0.259      
3 N -0.098      
4 O -0.178      
5 H 0.113      
6 H 0.109      
7 H 0.157      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.293 -1.771 0.707 2.304
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.328 1.141 1.393
y 1.141 -25.747 -0.343
z 1.393 -0.343 -23.263
Traceless
 xyz
x 9.177 1.141 1.393
y 1.141 -6.451 -0.343
z 1.393 -0.343 -2.726
Polar
3z2-r2-5.451
x2-y210.418
xy1.141
xz1.393
yz-0.343


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.680 -0.161 0.037
y -0.161 4.021 -0.010
z 0.037 -0.010 1.891


<r2> (average value of r2) Å2
<r2> 65.001
(<r2>)1/2 8.062