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All results from a given calculation for NH2COOH (Carbamic acid)

using model chemistry: B1B95/6-31G(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 B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-245.074334
Energy at 298.15K 
HF Energy-245.074334
Nuclear repulsion energy124.234649
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 B1B95/6-31G(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' 3863 3700 81.01      
2 A' 3830 3668 68.40      
3 A' 3687 3531 59.58      
4 A' 1894 1814 466.39      
5 A' 1619 1550 151.86      
6 A' 1461 1399 115.55      
7 A' 1239 1187 190.69      
8 A' 1080 1034 29.32      
9 A' 982 941 31.51      
10 A' 586 561 38.59      
11 A' 482 462 6.67      
12 A" 800 766 30.06      
13 A" 602 577 57.97      
14 A" 496 475 55.82      
15 A" 173i 166i 213.55      

Unscaled Zero Point Vibrational Energy (zpe) 11224.0 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 10749.3 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 B1B95/6-31G(2df,p)
ABC
0.39097 0.36647 0.18916

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.130 0.000
O2 -0.054 1.333 0.000
N3 1.128 -0.612 0.000
O4 -1.090 -0.668 0.000
H5 2.007 -0.137 0.000
H6 1.092 -1.612 0.000
H7 -1.837 -0.062 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20451.35011.35112.02512.05561.8469
O21.20452.27642.25342.53223.16012.2635
N31.35012.27642.21900.99971.00023.0155
O41.35112.25342.21903.14302.37770.9617
H52.02512.53220.99973.14301.73573.8451
H62.05563.16011.00022.37771.73573.3137
H71.84692.26353.01550.96173.84513.3137

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 118.279 C1 N3 H6 121.283
C1 O4 H7 104.727 O2 C1 N3 125.926
O2 C1 O4 123.609 N3 C1 O4 110.466
H5 N3 H6 120.437
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.523      
2 O -0.414      
3 N -0.583      
4 O -0.420      
5 H 0.288      
6 H 0.286      
7 H 0.320      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.770 -2.284 0.000 2.410
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.017 -2.383 0.000
y -2.383 -25.122 0.000
z 0.000 0.000 -23.202
Traceless
 xyz
x 9.145 -2.383 0.000
y -2.383 -6.012 0.000
z 0.000 0.000 -3.133
Polar
3z2-r2-6.266
x2-y210.105
xy-2.383
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.325 -0.308 0.000
y -0.308 4.141 0.000
z 0.000 0.000 2.198


<r2> (average value of r2) Å2
<r2> 63.356
(<r2>)1/2 7.960

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B1B95/6-31G(2df,p)
 hartrees
Energy at 0K-245.074375
Energy at 298.15K-245.078988
HF Energy-245.074375
Nuclear repulsion energy124.215088
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 B1B95/6-31G(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 3864 3701 81.02      
2 A 3817 3656 64.12      
3 A 3678 3522 55.01      
4 A 1894 1814 459.05      
5 A 1620 1552 144.29      
6 A 1460 1399 118.08      
7 A 1241 1188 181.83      
8 A 1084 1038 38.25      
9 A 984 942 30.86      
10 A 800 766 33.71      
11 A 598 573 66.63      
12 A 585 560 40.23      
13 A 500 478 35.66      
14 A 475 455 17.10      
15 A 178 170 223.69      

Unscaled Zero Point Vibrational Energy (zpe) 11388.1 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 10906.3 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 B1B95/6-31G(2df,p)
ABC
0.39094 0.36611 0.18919

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.042 0.123 -0.001
O2 -0.479 1.245 0.004
N3 1.267 -0.218 -0.034
O4 -0.818 -0.983 0.002
H5 1.937 0.515 0.089
H6 1.545 -1.170 0.103
H7 -1.720 -0.649 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20421.35261.35072.01902.04941.8472
O21.20422.27802.25292.52533.15242.2640
N31.35262.27802.22081.00051.00103.0180
O41.35072.25292.22083.13662.37280.9618
H52.01902.52531.00053.13661.72943.8385
H62.04943.15241.00102.37281.72943.3081
H71.84722.26403.01800.96183.83853.3081

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 117.415 C1 N3 H6 120.364
C1 O4 H7 104.784 O2 C1 N3 125.893
O2 C1 O4 123.620 N3 C1 O4 110.478
H5 N3 H6 119.551
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.520      
2 O -0.412      
3 N -0.582      
4 O -0.419      
5 H 0.287      
6 H 0.285      
7 H 0.320      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.397 -1.895 0.385 2.386
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.760 1.216 0.762
y 1.216 -25.549 -0.187
z 0.762 -0.187 -23.166
Traceless
 xyz
x 9.598 1.216 0.762
y 1.216 -6.587 -0.187
z 0.762 -0.187 -3.011
Polar
3z2-r2-6.022
x2-y210.789
xy1.216
xz0.762
yz-0.187


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.491 -0.185 0.007
y -0.185 3.977 -0.001
z 0.007 -0.001 2.208


<r2> (average value of r2) Å2
<r2> 63.369
(<r2>)1/2 7.960