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: B97D3/aug-cc-pVTZ

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 B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-245.107478
Energy at 298.15K 
HF Energy-245.107478
Nuclear repulsion energy122.922489
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 B97D3/aug-cc-pVTZ
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' 3715 3658 70.61      
2 A' 3706 3649 55.03      
3 A' 3569 3514 42.16      
4 A' 1771 1744 519.91      
5 A' 1584 1560 90.44      
6 A' 1379 1358 122.64      
7 A' 1199 1181 192.48      
8 A' 1048 1032 51.05      
9 A' 910 896 61.46      
10 A' 569 560 25.99      
11 A' 479 471 7.10      
12 A" 755 744 14.90      
13 A" 576 567 48.22      
14 A" 464 457 65.91      
15 A" 166i 164i 192.91      

Unscaled Zero Point Vibrational Energy (zpe) 10778.2 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 10613.3 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 B97D3/aug-cc-pVTZ
ABC
0.38094 0.35977 0.18503

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.132 0.000
O2 -0.080 1.345 0.000
N3 1.152 -0.590 0.000
O4 -1.091 -0.703 0.000
H5 2.025 -0.093 0.000
H6 1.142 -1.595 0.000
H7 -1.860 -0.114 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21591.35941.37432.03742.07041.8763
O21.21592.29412.28472.54993.18412.3017
N31.35942.29412.24581.00421.00513.0493
O41.37432.28472.24583.17502.40440.9690
H52.03742.54991.00423.17501.74163.8850
H62.07043.18411.00512.40441.74163.3475
H71.87632.30173.04930.96903.88503.3475

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 118.310 C1 N3 H6 121.517
C1 O4 H7 105.084 O2 C1 N3 125.858
O2 C1 O4 123.665 N3 C1 O4 110.477
H5 N3 H6 120.174
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.504      
2 O -0.530      
3 N -0.020      
4 O -0.254      
5 H 0.062      
6 H 0.055      
7 H 0.183      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.930 -2.337 0.000 2.515
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.770 -2.222 0.000
y -2.222 -26.538 0.000
z 0.000 0.000 -24.254
Traceless
 xyz
x 9.626 -2.222 0.000
y -2.222 -6.526 0.000
z 0.000 0.000 -3.100
Polar
3z2-r2-6.201
x2-y210.768
xy-2.222
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.658 -0.324 -0.000
y -0.324 5.484 -0.000
z -0.000 -0.000 3.513


<r2> (average value of r2) Å2
<r2> 65.128
(<r2>)1/2 8.070

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B97D3/aug-cc-pVTZ
 hartrees
Energy at 0K-245.107516
Energy at 298.15K-245.112123
HF Energy-245.107516
Nuclear repulsion energy122.895973
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 B97D3/aug-cc-pVTZ
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 3717 3661 69.18      
2 A 3690 3634 52.03      
3 A 3557 3503 37.08      
4 A 1772 1745 509.11      
5 A 1588 1563 85.01      
6 A 1378 1356 121.69      
7 A 1202 1184 175.78      
8 A 1054 1038 69.25      
9 A 911 897 60.47      
10 A 754 743 18.57      
11 A 575 566 51.99      
12 A 566 557 38.29      
13 A 485 478 19.60      
14 A 458 451 38.14      
15 A 230 226 204.05      

Unscaled Zero Point Vibrational Energy (zpe) 10968.3 cm-1
Scaled (by 0.9847) Zero Point Vibrational Energy (zpe) 10800.5 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 B97D3/aug-cc-pVTZ
ABC
0.38089 0.35929 0.18506

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.036 0.128 -0.001
O2 -0.440 1.274 0.004
N3 1.271 -0.258 -0.039
O4 -0.860 -0.971 0.002
H5 1.965 0.455 0.104
H6 1.521 -1.220 0.117
H7 -1.761 -0.613 0.002

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21521.36291.37392.03022.06221.8772
O21.21522.29672.28392.54263.17422.3030
N31.36292.29672.24791.00531.00623.0526
O41.37392.28392.24793.16682.39680.9689
H52.03022.54261.00533.16681.73313.8772
H62.06223.17421.00622.39681.73313.3389
H71.87722.30303.05260.96893.87723.3389

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 117.227 C1 N3 H6 120.273
C1 O4 H7 105.192 O2 C1 N3 125.858
O2 C1 O4 123.684 N3 C1 O4 110.444
H5 N3 H6 118.997
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.499      
2 O -0.531      
3 N -0.035      
4 O -0.256      
5 H 0.075      
6 H 0.063      
7 H 0.184      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.444 -1.971 0.418 2.479
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.580 0.946 0.866
y 0.946 -26.927 -0.230
z 0.866 -0.230 -24.200
Traceless
 xyz
x 9.984 0.946 0.866
y 0.946 -7.038 -0.230
z 0.866 -0.230 -2.946
Polar
3z2-r2-5.893
x2-y211.348
xy0.946
xz0.866
yz-0.230


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.809 -0.226 -0.018
y -0.226 5.328 0.008
z -0.018 0.008 3.516


<r2> (average value of r2) Å2
<r2> 65.142
(<r2>)1/2 8.071