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: B3PW91/6-31G(2df,p)

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 B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-245.067670
Energy at 298.15K 
HF Energy-245.067670
Nuclear repulsion energy123.810146
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 B3PW91/6-31G(2df,p)
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' 3834 3686 76.70      
2 A' 3806 3659 65.99      
3 A' 3664 3523 55.94      
4 A' 1872 1800 451.94      
5 A' 1612 1550 136.55      
6 A' 1449 1393 113.25      
7 A' 1234 1187 192.01      
8 A' 1075 1033 32.59      
9 A' 969 932 34.08      
10 A' 584 562 36.00      
11 A' 484 465 6.88      
12 A" 793 762 27.24      
13 A" 599 575 57.87      
14 A" 490 471 56.72      
15 A" 191i 184i 214.06      

Unscaled Zero Point Vibrational Energy (zpe) 11137.2 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 10707.3 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 B3PW91/6-31G(2df,p)
ABC
0.38796 0.36414 0.18784

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.130 0.000
O2 -0.053 1.337 0.000
N3 1.132 -0.614 0.000
O4 -1.095 -0.671 0.000
H5 2.013 -0.137 0.000
H6 1.098 -1.616 0.000
H7 -1.844 -0.063 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20821.35431.35702.03072.06241.8542
O21.20822.28262.26252.53843.16942.2735
N31.35432.28262.22751.00211.00263.0262
O41.35702.26252.22753.15382.38770.9644
H52.03072.53841.00213.15381.73913.8579
H62.06243.16941.00262.38771.73913.3262
H71.85422.27353.02620.96443.85793.3262

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 118.276 C1 N3 H6 121.384
C1 O4 H7 104.755 O2 C1 N3 125.850
O2 C1 O4 123.662 N3 C1 O4 110.488
H5 N3 H6 120.340
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.517      
2 O -0.414      
3 N -0.593      
4 O -0.420      
5 H 0.295      
6 H 0.293      
7 H 0.323      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.775 -2.288 0.000 2.415
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.997 -2.397 0.000
y -2.397 -25.149 0.000
z 0.000 0.000 -23.249
Traceless
 xyz
x 9.202 -2.397 0.000
y -2.397 -6.026 0.000
z 0.000 0.000 -3.177
Polar
3z2-r2-6.354
x2-y210.152
xy-2.397
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.382 -0.310 0.000
y -0.310 4.182 0.000
z 0.000 0.000 2.218


<r2> (average value of r2) Å2
<r2> 63.718
(<r2>)1/2 7.982

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/6-31G(2df,p)
 hartrees
Energy at 0K-245.067735
Energy at 298.15K-245.072453
HF Energy-245.067735
Nuclear repulsion energy123.775946
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 B3PW91/6-31G(2df,p)
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 3835 3687 76.64      
2 A 3785 3639 59.08      
3 A 3649 3508 48.74      
4 A 1873 1801 440.68      
5 A 1616 1553 125.03      
6 A 1448 1392 116.52      
7 A 1237 1189 175.67      
8 A 1082 1041 48.85      
9 A 971 934 33.01      
10 A 792 762 33.09      
11 A 593 570 66.69      
12 A 582 559 42.33      
13 A 498 479 26.60      
14 A 469 451 22.56      
15 A 264 254 229.84      

Unscaled Zero Point Vibrational Energy (zpe) 11346.8 cm-1
Scaled (by 0.9614) Zero Point Vibrational Energy (zpe) 10908.8 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 B3PW91/6-31G(2df,p)
ABC
0.38782 0.36361 0.18788

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.124 -0.002
O2 -0.471 1.252 0.005
N3 1.270 -0.228 -0.043
O4 -0.828 -0.981 0.002
H5 1.941 0.502 0.115
H6 1.539 -1.179 0.134
H7 -1.731 -0.642 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20751.35841.35662.02132.05211.8550
O21.20752.28562.26192.52843.15672.2749
N31.35842.28562.23011.00351.00413.0299
O41.35662.26192.23013.14332.37870.9644
H52.02132.52841.00353.14331.72823.8474
H62.05213.15671.00412.37871.72823.3158
H71.85502.27493.02990.96443.84743.3158

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 116.902 C1 N3 H6 119.851
C1 O4 H7 104.853 O2 C1 N3 125.839
O2 C1 O4 123.696 N3 C1 O4 110.452
H5 N3 H6 118.821
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.512      
2 O -0.410      
3 N -0.591      
4 O -0.418      
5 H 0.294      
6 H 0.291      
7 H 0.323      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.347 -1.892 0.494 2.375
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.817 1.167 0.984
y 1.167 -25.612 -0.249
z 0.984 -0.249 -23.188
Traceless
 xyz
x 9.583 1.167 0.984
y 1.167 -6.609 -0.249
z 0.984 -0.249 -2.974
Polar
3z2-r2-5.948
x2-y210.794
xy1.167
xz0.984
yz-0.249


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.544 -0.183 0.009
y -0.183 4.025 -0.002
z 0.009 -0.002 2.234


<r2> (average value of r2) Å2
<r2> 63.742
(<r2>)1/2 7.984