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: B3PW91/6-311G*

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 B3PW91/6-311G*
 hartrees
Energy at 0K-245.109030
Energy at 298.15K 
HF Energy-245.109030
Nuclear repulsion energy123.781716
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 B3PW91/6-311G*
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' 3810 3668 59.68      
2 A' 3790 3649 53.47      
3 A' 3656 3520 47.26      
4 A' 1870 1800 536.16      
5 A' 1651 1590 133.07      
6 A' 1451 1397 131.77      
7 A' 1254 1207 226.98      
8 A' 1091 1050 41.63      
9 A' 967 931 40.23      
10 A' 591 569 37.10      
11 A' 489 471 7.29      
12 A" 794 764 37.43      
13 A" 608 585 73.54      
14 A" 494 475 74.22      
15 A" 96i 92i 272.84      

Unscaled Zero Point Vibrational Energy (zpe) 11209.8 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 10791.6 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 B3PW91/6-311G*
ABC
0.38837 0.36348 0.18776

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.131 0.000
O2 -0.074 1.336 0.000
N3 1.141 -0.597 0.000
O4 -1.085 -0.685 0.000
H5 2.018 -0.112 0.000
H6 1.122 -1.601 0.000
H7 -1.852 -0.101 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20781.35341.35782.03292.06331.8668
O21.20782.28362.26052.54483.17132.2865
N31.35342.28362.22771.00271.00343.0340
O41.35782.26052.22773.15592.38980.9644
H52.03292.54481.00273.15591.73723.8706
H62.06333.17131.00342.38981.73723.3314
H71.86682.28653.03400.96443.87063.3314

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 118.514 C1 N3 H6 121.500
C1 O4 H7 105.752 O2 C1 N3 126.061
O2 C1 O4 123.435 N3 C1 O4 110.503
H5 N3 H6 119.986
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.580      
2 O -0.397      
3 N -0.798      
4 O -0.546      
5 H 0.375      
6 H 0.373      
7 H 0.413      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.827 -2.256 0.000 2.403
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.852 -2.481 0.000
y -2.481 -26.002 0.000
z 0.000 0.000 -23.786
Traceless
 xyz
x 10.042 -2.481 0.000
y -2.481 -6.683 0.000
z 0.000 0.000 -3.359
Polar
3z2-r2-6.718
x2-y211.149
xy-2.481
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.175 -0.317 0.000
y -0.317 4.045 0.000
z 0.000 0.000 1.960


<r2> (average value of r2) Å2
<r2> 64.026
(<r2>)1/2 8.002

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B3PW91/6-311G*
 hartrees
Energy at 0K-245.109032
Energy at 298.15K-245.113690
HF Energy-245.109032
Nuclear repulsion energy123.768126
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 B3PW91/6-311G*
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 3811 3669 59.54      
2 A 3780 3639 49.63      
3 A 3649 3513 43.71      
4 A 1870 1800 528.34      
5 A 1654 1593 128.22      
6 A 1451 1397 132.90      
7 A 1255 1209 216.08      
8 A 1095 1054 52.41      
9 A 969 933 39.20      
10 A 793 764 41.56      
11 A 605 583 83.31      
12 A 591 569 39.04      
13 A 500 482 40.84      
14 A 480 462 28.98      
15 A 203 196 279.43      

Unscaled Zero Point Vibrational Energy (zpe) 11353.5 cm-1
Scaled (by 0.9627) Zero Point Vibrational Energy (zpe) 10930.0 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 B3PW91/6-311G*
ABC
0.38831 0.36323 0.18780

See section I.F.4 to change rotational constant units
Geometric Data calculated at B3PW91/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.125 -0.001
O2 -0.472 1.252 0.004
N3 1.269 -0.227 -0.032
O4 -0.829 -0.979 0.002
H5 1.951 0.499 0.085
H6 1.545 -1.184 0.097
H7 -1.737 -0.654 0.003

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20761.35571.35722.02732.05791.8674
O21.20762.28502.26012.53823.16442.2881
N31.35572.28502.22911.00331.00403.0364
O41.35722.26012.22913.14982.38520.9644
H52.02732.53821.00333.14981.73153.8648
H62.05793.16441.00402.38521.73153.3262
H71.86742.28813.03640.96443.86483.3262

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 117.721 C1 N3 H6 120.678
C1 O4 H7 105.853 O2 C1 N3 126.018
O2 C1 O4 123.471 N3 C1 O4 110.503
H5 N3 H6 119.212
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3PW91/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.573      
2 O -0.395      
3 N -0.790      
4 O -0.543      
5 H 0.372      
6 H 0.370      
7 H 0.413      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.399 -1.885 0.415 2.384
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.584 1.202 0.824
y 1.202 -26.436 -0.201
z 0.824 -0.201 -23.752
Traceless
 xyz
x 10.510 1.202 0.824
y 1.202 -7.268 -0.201
z 0.824 -0.201 -3.242
Polar
3z2-r2-6.484
x2-y211.852
xy1.202
xz0.824
yz-0.201


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.344 -0.217 0.004
y -0.217 3.890 0.002
z 0.004 0.002 1.973


<r2> (average value of r2) Å2
<r2> 64.037
(<r2>)1/2 8.002