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

using model chemistry: PBEPBE/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 PBEPBE/6-311G*
 hartrees
Energy at 0K-244.939474
Energy at 298.15K 
HF Energy-244.939474
Nuclear repulsion energy122.650236
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 PBEPBE/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' 3691 3653 45.01      
2 A' 3664 3626 38.64      
3 A' 3557 3520 35.77      
4 A' 1808 1789 460.49      
5 A' 1598 1582 114.85      
6 A' 1399 1384 105.16      
7 A' 1211 1199 215.05      
8 A' 1052 1041 39.99      
9 A' 921 912 50.18      
10 A' 567 561 32.13      
11 A' 472 467 7.23      
12 A" 755 747 24.85      
13 A" 597 591 68.26      
14 A" 472 467 69.70      
15 A" 180i 178i 253.82      

Unscaled Zero Point Vibrational Energy (zpe) 10791.5 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 10679.3 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 PBEPBE/6-311G*
ABC
0.37923 0.35877 0.18436

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.134 0.000
O2 -0.082 1.350 0.000
N3 1.152 -0.594 0.000
O4 -1.090 -0.704 0.000
H5 2.033 -0.100 0.000
H6 1.140 -1.606 0.000
H7 -1.861 -0.106 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21921.36261.37472.04642.07981.8761
O21.21922.30282.28832.56443.19862.2993
N31.36262.30282.24441.01031.01153.0517
O41.37472.28832.24443.18072.40540.9752
H52.04642.56441.01033.18071.75043.8936
H62.07983.19861.01152.40541.75043.3544
H71.87612.29933.05170.97523.89363.3544

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 118.422 C1 N3 H6 121.635
C1 O4 H7 104.669 O2 C1 N3 126.148
O2 C1 O4 123.700 N3 C1 O4 110.152
H5 N3 H6 119.943
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.503      
2 O -0.353      
3 N -0.753      
4 O -0.508      
5 H 0.360      
6 H 0.358      
7 H 0.393      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.892 -2.174 0.000 2.350
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.061 -2.418 0.000
y -2.418 -25.949 0.000
z 0.000 0.000 -23.972
Traceless
 xyz
x 9.899 -2.418 0.000
y -2.418 -6.432 0.000
z 0.000 0.000 -3.467
Polar
3z2-r2-6.933
x2-y210.887
xy-2.418
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.550 -0.330 0.000
y -0.330 4.252 0.000
z 0.000 0.000 2.004


<r2> (average value of r2) Å2
<r2> 64.997
(<r2>)1/2 8.062

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBE/6-311G*
 hartrees
Energy at 0K-244.939534
Energy at 298.15K-244.944177
HF Energy-244.939534
Nuclear repulsion energy122.615600
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 PBEPBE/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 3671 3633 39.46      
2 A 3664 3626 37.78      
3 A 3542 3505 30.26      
4 A 1808 1789 448.16      
5 A 1605 1588 106.80      
6 A 1397 1383 105.75      
7 A 1214 1202 194.23      
8 A 1060 1049 60.97      
9 A 923 913 49.25      
10 A 753 745 31.21      
11 A 590 584 83.32      
12 A 567 561 34.02      
13 A 483 478 27.88      
14 A 455 451 32.35      
15 A 260 257 265.75      

Unscaled Zero Point Vibrational Energy (zpe) 10996.4 cm-1
Scaled (by 0.9896) Zero Point Vibrational Energy (zpe) 10882.0 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 PBEPBE/6-311G*
ABC
0.37917 0.35815 0.18441

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.039 0.128 -0.001
O2 -0.474 1.266 0.005
N3 1.279 -0.231 -0.045
O4 -0.835 -0.993 0.002
H5 1.959 0.500 0.119
H6 1.549 -1.190 0.135
H7 -1.748 -0.650 0.003

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21851.36691.37442.03632.06881.8776
O21.21852.30592.28742.55393.18532.3011
N31.36692.30592.24741.01161.01283.0562
O41.37442.28742.24743.16982.39620.9752
H52.03632.55391.01163.16981.73893.8831
H62.06883.18531.01282.39621.73893.3439
H71.87762.30113.05620.97523.88313.3439

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 116.983 C1 N3 H6 120.036
C1 O4 H7 104.818 O2 C1 N3 126.136
O2 C1 O4 123.709 N3 C1 O4 110.137
H5 N3 H6 118.400
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.490      
2 O -0.349      
3 N -0.739      
4 O -0.504      
5 H 0.355      
6 H 0.353      
7 H 0.393      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.372 -1.780 0.552 2.314
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.914 1.121 1.107
y 1.121 -26.408 -0.268
z 1.107 -0.268 -23.908
Traceless
 xyz
x 10.244 1.121 1.107
y 1.121 -6.997 -0.268
z 1.107 -0.268 -3.247
Polar
3z2-r2-6.493
x2-y211.494
xy1.121
xz1.107
yz-0.268


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.709 -0.180 0.011
y -0.180 4.117 0.000
z 0.011 0.000 2.030


<r2> (average value of r2) Å2
<r2> 65.025
(<r2>)1/2 8.064