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

using model chemistry: PBE1PBE/aug-cc-pVTZ

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 no C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at PBE1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-244.982594
Energy at 298.15K 
HF Energy-244.982594
Nuclear repulsion energy124.088127
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 PBE1PBE/aug-cc-pVTZ
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' 3841 3693 96.11      
2 A' 3795 3649 73.54      
3 A' 3658 3517 59.26      
4 A' 1848 1777 570.45      
5 A' 1618 1556 133.93      
6 A' 1445 1389 142.48      
7 A' 1235 1187 189.89      
8 A' 1082 1041 38.11      
9 A' 975 938 40.28      
10 A' 590 567 34.95      
11 A' 490 471 7.16      
12 A" 796 765 23.42      
13 A" 592 569 54.21      
14 A" 487 469 65.49      
15 A" 55i 52i 206.43      

Unscaled Zero Point Vibrational Energy (zpe) 11198.8 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 10767.6 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 PBE1PBE/aug-cc-pVTZ
ABC
0.39063 0.36517 0.18873

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.127 0.000
O2 -0.059 1.333 0.000
N3 1.133 -0.606 0.000
O4 -1.091 -0.672 0.000
H5 2.010 -0.123 0.000
H6 1.104 -1.607 0.000
H7 -1.849 -0.078 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20691.34951.35222.02602.05561.8601
O21.20692.27572.25472.53043.16122.2788
N31.34952.27572.22481.00111.00163.0282
O41.35222.25472.22483.14922.38520.9632
H52.02602.53041.00113.14921.73853.8594
H62.05563.16121.00162.38521.73853.3249
H71.86012.27883.02820.96323.85943.3249

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 118.305 C1 N3 H6 121.217
C1 O4 H7 105.672 O2 C1 N3 125.701
O2 C1 O4 123.434 N3 C1 O4 110.865
H5 N3 H6 120.478
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.461      
2 O -0.510      
3 N -0.108      
4 O -0.243      
5 H 0.110      
6 H 0.095      
7 H 0.195      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.822 -2.429 0.000 2.564
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.639 -2.377 0.000
y -2.377 -26.433 0.000
z 0.000 0.000 -24.206
Traceless
 xyz
x 9.681 -2.377 0.000
y -2.377 -6.510 0.000
z 0.000 0.000 -3.171
Polar
3z2-r2-6.342
x2-y210.794
xy-2.377
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.230 -0.317 0.000
y -0.317 5.167 0.000
z 0.000 0.000 3.328


<r2> (average value of r2) Å2
<r2> 64.100
(<r2>)1/2 8.006

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBE1PBE/aug-cc-pVTZ
 hartrees
Energy at 0K-244.982594
Energy at 298.15K-244.987009
HF Energy-244.982594
Nuclear repulsion energy124.087069
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 PBE1PBE/aug-cc-pVTZ
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 3843 3695 95.95      
2 A 3794 3648 73.18      
3 A 3658 3517 58.89      
4 A 1849 1777 569.92      
5 A 1619 1556 133.10      
6 A 1445 1389 142.29      
7 A 1235 1188 189.56      
8 A 1083 1041 38.48      
9 A 975 938 40.72      
10 A 795 765 24.01      
11 A 594 571 56.44      
12 A 590 567 36.51      
13 A 493 474 37.33      
14 A 487 468 30.97      
15 A 55 53 207.40      

Unscaled Zero Point Vibrational Energy (zpe) 11256.3 cm-1
Scaled (by 0.9615) Zero Point Vibrational Energy (zpe) 10823.0 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 PBE1PBE/aug-cc-pVTZ
ABC
0.39056 0.36520 0.18874

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/aug-cc-pVTZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.038 0.121 -0.000
O2 -0.458 1.253 0.001
N3 1.263 -0.236 -0.010
O4 -0.837 -0.970 0.001
H5 1.954 0.488 0.026
H6 1.536 -1.199 0.029
H7 -1.739 -0.632 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20681.34951.35252.02552.05491.8600
O21.20682.27582.25482.53033.16052.2785
N31.34952.27582.22481.00111.00163.0280
O41.35252.25482.22483.14872.38450.9631
H52.02552.53031.00113.14871.73783.8586
H62.05493.16051.00162.38451.73783.3239
H71.86002.27853.02800.96313.85863.3239

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 118.254 C1 N3 H6 121.144
C1 O4 H7 105.647 O2 C1 N3 125.719
O2 C1 O4 123.431 N3 C1 O4 110.849
H5 N3 H6 120.383
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/aug-cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.460      
2 O -0.510      
3 N -0.109      
4 O -0.243      
5 H 0.111      
6 H 0.095      
7 H 0.195      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.513 -2.065 0.109 2.563
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.266 1.158 0.223
y 1.158 -26.820 -0.058
z 0.223 -0.058 -24.203
Traceless
 xyz
x 10.246 1.158 0.223
y 1.158 -7.086 -0.058
z 0.223 -0.058 -3.159
Polar
3z2-r2-6.319
x2-y211.555
xy1.158
xz0.223
yz-0.058


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.405 -0.241 -0.005
y -0.241 4.991 0.002
z -0.005 0.002 3.328


<r2> (average value of r2) Å2
<r2> 64.100
(<r2>)1/2 8.006