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: LSDA/6-31G**

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 LSDA/6-31G**
 hartrees
Energy at 0K-243.911964
Energy at 298.15K-243.916340
HF Energy-243.911964
Nuclear repulsion energy123.572165
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 LSDA/6-31G**
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' 3710 3641 79.43      
2 A' 3707 3638 69.72      
3 A' 3565 3498 59.26      
4 A' 1869 1834 409.74      
5 A' 1560 1531 226.87      
6 A' 1431 1404 63.71      
7 A' 1186 1164 185.03      
8 A' 1043 1024 16.21      
9 A' 963 945 32.42      
10 A' 564 553 42.66      
11 A' 465 456 8.62      
12 A" 761 747 33.54      
13 A" 595 584 69.89      
14 A" 478 469 54.39      
15 A" 84 82 257.10      

Unscaled Zero Point Vibrational Energy (zpe) 10990.3 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 10784.8 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 LSDA/6-31G**
ABC
0.38693 0.36407 0.18758

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.125 0.000
O2 -0.064 1.341 0.000
N3 1.134 -0.608 0.000
O4 -1.089 -0.680 0.000
H5 2.018 -0.112 0.000
H6 1.105 -1.622 0.000
H7 -1.840 -0.051 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21731.35021.35392.03202.06701.8482
O21.21732.28712.26542.53893.18472.2564
N31.35022.28712.22431.01321.01453.0255
O41.35392.26542.22433.15842.38800.9790
H52.03202.53891.01323.15841.76373.8583
H62.06703.18471.01452.38801.76373.3377
H71.84822.25643.02550.97903.85833.3377

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 117.885 C1 N3 H6 121.235
C1 O4 H7 103.621 O2 C1 N3 125.867
O2 C1 O4 123.450 N3 C1 O4 110.684
H5 N3 H6 120.880
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.574      
2 O -0.442      
3 N -0.622      
4 O -0.474      
5 H 0.311      
6 H 0.307      
7 H 0.346      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.830 -2.267 0.000 2.414
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.843 -2.470 0.000
y -2.470 -25.300 0.000
z 0.000 0.000 -23.576
Traceless
 xyz
x 9.595 -2.470 0.000
y -2.470 -6.090 0.000
z 0.000 0.000 -3.505
Polar
3z2-r2-7.010
x2-y210.457
xy-2.470
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.337 -0.345 0.000
y -0.345 4.122 0.000
z 0.000 0.000 1.733


<r2> (average value of r2) Å2
<r2> 63.864
(<r2>)1/2 7.991

Conformer 2 (C1)

Jump to S1C1
Energy calculated at LSDA/6-31G**
 hartrees
Energy at 0K-243.911965
Energy at 298.15K-243.916360
HF Energy-243.911965
Nuclear repulsion energy123.576179
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 LSDA/6-31G**
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 3710 3641 81.04      
2 A 3708 3639 67.98      
3 A 3565 3498 59.25      
4 A 1869 1834 410.05      
5 A 1561 1532 226.23      
6 A 1431 1404 64.35      
7 A 1186 1164 184.73      
8 A 1044 1024 16.27      
9 A 963 945 32.50      
10 A 761 747 33.49      
11 A 595 584 69.11      
12 A 564 553 42.62      
13 A 478 469 55.44      
14 A 465 456 8.80      
15 A 95 93 256.79      

Unscaled Zero Point Vibrational Energy (zpe) 10997.4 cm-1
Scaled (by 0.9813) Zero Point Vibrational Energy (zpe) 10791.8 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 LSDA/6-31G**
ABC
0.38685 0.36419 0.18759

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.118 0.000
O2 -0.502 1.245 0.000
N3 1.271 -0.200 -0.002
O4 -0.804 -1.001 0.000
H5 1.942 0.559 0.006
H6 1.578 -1.166 0.005
H7 -1.720 -0.656 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21731.35001.35392.03202.06711.8482
O21.21732.28702.26562.53893.18472.2569
N31.35002.28702.22391.01311.01453.0252
O41.35392.26562.22393.15812.38790.9789
H52.03202.53891.01313.15811.76343.8582
H62.06713.18471.01452.38791.76343.3375
H71.84822.25693.02520.97893.85823.3375

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 117.895 C1 N3 H6 121.258
C1 O4 H7 103.633 O2 C1 N3 125.865
O2 C1 O4 123.471 N3 C1 O4 110.664
H5 N3 H6 120.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at LSDA/6-31G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.574      
2 O -0.442      
3 N -0.622      
4 O -0.474      
5 H 0.311      
6 H 0.307      
7 H 0.346      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.531 -1.867 0.025 2.415
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.441 1.323 0.048
y 1.323 -25.701 -0.008
z 0.048 -0.008 -23.575
Traceless
 xyz
x 10.198 1.323 0.048
y 1.323 -6.694 -0.008
z 0.048 -0.008 -3.504
Polar
3z2-r2-7.008
x2-y211.261
xy1.323
xz0.048
yz-0.008


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.528 -0.203 0.001
y -0.203 3.931 0.000
z 0.001 0.000 1.733


<r2> (average value of r2) Å2
<r2> 63.861
(<r2>)1/2 7.991