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: HF/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 HF/cc-pVDZ
 hartrees
Energy at 0K-243.849401
Energy at 298.15K 
HF Energy-243.849401
Nuclear repulsion energy125.292451
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 HF/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' 4121 3742 147.25      
2 A' 3991 3624 95.52      
3 A' 3842 3489 71.81      
4 A' 2008 1823 699.05      
5 A' 1744 1584 190.69      
6 A' 1570 1425 170.11      
7 A' 1360 1235 216.22      
8 A' 1177 1068 39.68      
9 A' 1063 965 22.37      
10 A' 648 589 47.12      
11 A' 533 484 5.34      
12 A" 886 804 67.06      
13 A" 623 566 65.67      
14 A" 536 487 71.88      
15 A" 267i 242i 256.55      

Unscaled Zero Point Vibrational Energy (zpe) 11917.2 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 10820.8 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 HF/cc-pVDZ
ABC
0.40159 0.36910 0.19233

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.126 0.000
O2 -0.029 1.317 0.000
N3 1.113 -0.630 0.000
O4 -1.097 -0.631 0.000
H5 1.996 -0.171 0.000
H6 1.058 -1.624 0.000
H7 -1.841 -0.042 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.19171.34531.33282.01832.04501.8489
O21.19172.25732.22232.51323.13562.2660
N31.34532.25732.20950.99550.99533.0119
O41.33282.22232.20953.12712.37260.9493
H52.01832.51320.99553.12711.72923.8397
H62.04503.13560.99532.37261.72923.3027
H71.84892.26603.01190.94933.83973.3027

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 118.362 C1 N3 H6 121.050
C1 O4 H7 107.029 O2 C1 N3 125.567
O2 C1 O4 123.252 N3 C1 O4 111.181
H5 N3 H6 120.588
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.480      
2 O -0.414      
3 N -0.228      
4 O -0.290      
5 H 0.137      
6 H 0.133      
7 H 0.182      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.627 -2.514 0.000 2.591
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.247 -2.666 0.000
y -2.666 -26.031 0.000
z 0.000 0.000 -23.309
Traceless
 xyz
x 9.422 -2.666 0.000
y -2.666 -6.753 0.000
z 0.000 0.000 -2.669
Polar
3z2-r2-5.338
x2-y210.784
xy-2.666
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.514 -0.256 0.000
y -0.256 3.575 0.000
z 0.000 0.000 1.719


<r2> (average value of r2) Å2
<r2> 62.854
(<r2>)1/2 7.928

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/cc-pVDZ
 hartrees
Energy at 0K-243.849611
Energy at 298.15K-243.854649
HF Energy-243.849611
Nuclear repulsion energy125.236589
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 HF/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 4119 3740 146.96      
2 A 3959 3595 78.99      
3 A 3823 3471 58.68      
4 A 2013 1828 671.17      
5 A 1752 1591 161.87      
6 A 1570 1425 180.65      
7 A 1365 1239 188.45      
8 A 1195 1085 67.95      
9 A 1062 964 20.52      
10 A 886 805 85.77      
11 A 651 591 54.72      
12 A 609 553 91.17      
13 A 548 497 24.93      
14 A 513 466 18.02      
15 A 368 334 276.08      

Unscaled Zero Point Vibrational Energy (zpe) 12215.9 cm-1
Scaled (by 0.908) Zero Point Vibrational Energy (zpe) 11092.0 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 HF/cc-pVDZ
ABC
0.40165 0.36790 0.19240

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.119 -0.004
O2 -0.453 1.236 0.008
N3 1.262 -0.237 -0.055
O4 -0.834 -0.952 0.003
H5 1.922 0.484 0.142
H6 1.510 -1.175 0.177
H7 -1.729 -0.637 0.008

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.19061.35231.33192.00282.02881.8496
O21.19062.26192.22082.49503.11412.2668
N31.35232.26192.21500.99750.99743.0188
O41.33192.22082.21503.11082.36110.9494
H52.00282.49500.99753.11081.71023.8224
H62.02883.11410.99742.36111.71023.2885
H71.84962.26683.01880.94943.82243.2885

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 116.111 C1 N3 H6 118.626
C1 O4 H7 107.146 O2 C1 N3 125.499
O2 C1 O4 123.277 N3 C1 O4 111.210
H5 N3 H6 118.025
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.476      
2 O -0.409      
3 N -0.228      
4 O -0.288      
5 H 0.135      
6 H 0.131      
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
  1.229 -2.101 0.686 2.528
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.152 1.292 1.314
y 1.292 -26.596 -0.370
z 1.314 -0.370 -23.209
Traceless
 xyz
x 9.750 1.292 1.314
y 1.292 -7.416 -0.370
z 1.314 -0.370 -2.335
Polar
3z2-r2-4.669
x2-y211.444
xy1.292
xz1.314
yz-0.370


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.673 -0.212 0.022
y -0.212 3.432 -0.007
z 0.022 -0.007 1.748


<r2> (average value of r2) Å2
<r2> 62.898
(<r2>)1/2 7.931