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: HSEh1PBE/3-21G*

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 HSEh1PBE/3-21G*
 hartrees
Energy at 0K-243.534173
Energy at 298.15K-243.539144
HF Energy-243.534173
Nuclear repulsion energy122.316965
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 HSEh1PBE/3-21G*
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' 3744 3594 62.20      
2 A' 3613 3468 31.42      
3 A' 3605 3460 67.57      
4 A' 1845 1771 370.22      
5 A' 1669 1602 109.64      
6 A' 1474 1415 119.82      
7 A' 1221 1172 186.67      
8 A' 1093 1049 60.30      
9 A' 940 902 57.81      
10 A' 574 551 35.89      
11 A' 484 464 9.66      
12 A" 791 759 127.59      
13 A" 602 578 91.04      
14 A" 536 514 322.99      
15 A" 482 463 70.24      

Unscaled Zero Point Vibrational Energy (zpe) 11336.3 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 10881.8 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 HSEh1PBE/3-21G*
ABC
0.37424 0.36020 0.18354

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.140 0.000
O2 -0.194 1.352 0.000
N3 1.191 -0.503 0.000
O4 -1.022 -0.796 0.000
H5 2.041 0.038 0.000
H6 1.225 -1.511 0.000
H7 -1.874 -0.294 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22711.35301.38582.04352.05611.9234
O21.22712.31442.30192.59243.19542.3517
N31.35302.31442.23151.00811.00893.0712
O41.38582.30192.23153.17442.35790.9888
H52.04352.59241.00813.17441.75113.9288
H62.05613.19541.00892.35791.75113.3292
H71.92342.35173.07120.98883.92883.3292

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 119.165 C1 N3 H6 120.342
C1 O4 H7 106.999 O2 C1 N3 127.470
O2 C1 O4 123.401 N3 C1 O4 109.129
H5 N3 H6 120.494
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.861      
2 O -0.532      
3 N -0.812      
4 O -0.598      
5 H 0.347      
6 H 0.350      
7 H 0.384      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.022 -2.063 0.000 2.302
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.132 -1.442 0.000
y -1.442 -26.296 0.000
z 0.000 0.000 -23.245
Traceless
 xyz
x 10.638 -1.442 0.000
y -1.442 -7.607 0.000
z 0.000 0.000 -3.031
Polar
3z2-r2-6.061
x2-y212.164
xy-1.442
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.767 -0.299 0.000
y -0.299 3.482 0.000
z 0.000 0.000 0.998


<r2> (average value of r2) Å2
<r2> 64.955
(<r2>)1/2 8.059

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HSEh1PBE/3-21G*
 hartrees
Energy at 0K-243.534172
Energy at 298.15K-243.539148
HF Energy-243.534172
Nuclear repulsion energy122.312201
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 HSEh1PBE/3-21G*
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 3744 3594 62.20      
2 A 3614 3469 32.74      
3 A 3605 3460 66.40      
4 A 1847 1772 370.16      
5 A 1670 1603 109.53      
6 A 1474 1415 119.53      
7 A 1222 1173 185.66      
8 A 1094 1050 61.24      
9 A 939 902 58.35      
10 A 791 759 128.23      
11 A 603 579 84.76      
12 A 574 551 35.85      
13 A 538 516 339.94      
14 A 485 465 57.16      
15 A 484 464 11.43      

Unscaled Zero Point Vibrational Energy (zpe) 11340.8 cm-1
Scaled (by 0.9599) Zero Point Vibrational Energy (zpe) 10886.1 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 HSEh1PBE/3-21G*
ABC
0.37423 0.36014 0.18352

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/3-21G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.033 0.136 0.000
O2 0.512 1.266 -0.000
N3 -1.276 -0.203 -0.000
O4 0.802 -1.018 0.000
H5 -1.973 0.526 0.001
H6 -1.552 -1.174 0.000
H7 1.749 -0.734 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22691.35301.38622.04362.05631.9237
O21.22692.31442.30182.59253.19542.3518
N31.35302.31442.23201.00811.00893.0716
O41.38622.30182.23203.17482.35850.9887
H52.04362.59251.00813.17481.75113.9291
H62.05633.19541.00892.35851.75113.3297
H71.92372.35183.07160.98873.92913.3297

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 119.159 C1 N3 H6 120.357
C1 O4 H7 107.007 O2 C1 N3 127.485
O2 C1 O4 123.382 N3 C1 O4 109.134
H5 N3 H6 120.484
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/3-21G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.861      
2 O -0.532      
3 N -0.812      
4 O -0.598      
5 H 0.347      
6 H 0.350      
7 H 0.384      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.488 -1.756 0.003 2.301
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.158 -1.549 -0.010
y -1.549 -26.269 0.001
z -0.010 0.001 -23.245
Traceless
 xyz
x 10.599 -1.549 -0.010
y -1.549 -7.567 0.001
z -0.010 0.001 -3.031
Polar
3z2-r2-6.063
x2-y212.111
xy-1.549
xz-0.010
yz0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.890 0.198 -0.000
y 0.198 3.359 0.000
z -0.000 0.000 0.997


<r2> (average value of r2) Å2
<r2> 64.961
(<r2>)1/2 8.060