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

using model chemistry: PBE1PBE/6-31G

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/6-31G
 hartrees
Energy at 0K-244.786560
Energy at 298.15K-244.791585
HF Energy-244.786560
Nuclear repulsion energy122.280762
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/6-31G
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' 3826 3658 67.02      
2 A' 3731 3567 61.53      
3 A' 3683 3521 69.29      
4 A' 1819 1739 474.16      
5 A' 1675 1602 109.14      
6 A' 1485 1419 167.49      
7 A' 1225 1171 173.28      
8 A' 1111 1062 46.43      
9 A' 959 916 59.50      
10 A' 576 550 37.01      
11 A' 489 467 10.58      
12 A" 773 739 155.08      
13 A" 605 578 150.21      
14 A" 580 555 277.13      
15 A" 504 482 83.54      

Unscaled Zero Point Vibrational Energy (zpe) 11520.4 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 11012.4 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/6-31G
ABC
0.37419 0.35894 0.18320

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.130 0.000
O2 -0.179 1.353 0.000
N3 1.190 -0.510 0.000
O4 -1.036 -0.782 0.000
H5 2.033 0.034 0.000
H6 1.234 -1.513 0.000
H7 -1.884 -0.302 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.23681.35111.37972.03542.05441.9324
O21.23682.31212.30092.57543.19562.3762
N31.35112.31212.24231.00341.00413.0808
O41.37972.30092.24233.17542.38420.9746
H52.03542.57541.00343.17541.74163.9312
H62.05443.19561.00412.38421.74163.3444
H71.93242.37623.08080.97463.93123.3444

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 118.909 C1 N3 H6 120.741
C1 O4 H7 109.118 O2 C1 N3 126.560
O2 C1 O4 123.052 N3 C1 O4 110.388
H5 N3 H6 120.350
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.669      
2 O -0.457      
3 N -0.767      
4 O -0.600      
5 H 0.370      
6 H 0.372      
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
  1.072 -2.291 0.000 2.529
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.125 -1.589 0.000
y -1.589 -27.355 0.000
z 0.000 0.000 -23.903
Traceless
 xyz
x 11.504 -1.589 0.000
y -1.589 -8.341 0.000
z 0.000 0.000 -3.163
Polar
3z2-r2-6.325
x2-y213.230
xy-1.589
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.024 -0.331 0.000
y -0.331 3.949 0.000
z 0.000 0.000 1.333


<r2> (average value of r2) Å2
<r2> 65.416
(<r2>)1/2 8.088

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBE1PBE/6-31G
 hartrees
Energy at 0K-244.786551
Energy at 298.15K-244.791574
HF Energy-244.786551
Nuclear repulsion energy122.271636
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/6-31G
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 3826 3657 66.96      
2 A 3730 3565 61.24      
3 A 3683 3521 69.53      
4 A 1820 1740 474.30      
5 A 1676 1602 108.48      
6 A 1484 1419 167.45      
7 A 1225 1171 172.82      
8 A 1111 1062 46.36      
9 A 957 915 60.56      
10 A 773 739 156.60      
11 A 604 577 181.43      
12 A 582 556 232.36      
13 A 575 550 36.98      
14 A 502 479 95.49      
15 A 488 467 10.66      

Unscaled Zero Point Vibrational Energy (zpe) 11517.5 cm-1
Scaled (by 0.9559) Zero Point Vibrational Energy (zpe) 11009.5 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/6-31G
ABC
0.37414 0.35886 0.18317

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-31G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.027 0.127 0.000
O2 0.461 1.285 0.000
N3 -1.271 -0.247 -0.000
O4 0.847 -0.983 0.000
H5 -1.980 0.463 0.000
H6 -1.526 -1.218 0.000
H7 1.777 -0.693 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.23671.35091.38042.03552.05451.9326
O21.23672.31212.30122.57613.19572.3757
N31.35092.31212.24261.00341.00413.0808
O41.38042.30122.24263.17602.38460.9746
H52.03552.57611.00343.17601.74123.9314
H62.05453.19571.00412.38461.74123.3447
H71.93262.37573.08080.97463.93143.3447

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 118.935 C1 N3 H6 120.765
C1 O4 H7 109.079 O2 C1 N3 126.594
O2 C1 O4 123.022 N3 C1 O4 110.384
H5 N3 H6 120.300
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-31G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.669      
2 O -0.457      
3 N -0.767      
4 O -0.600      
5 H 0.370      
6 H 0.372      
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
  -1.538 -2.008 0.001 2.530
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.058 -1.281 -0.003
y -1.281 -27.423 -0.001
z -0.003 -0.001 -23.903
Traceless
 xyz
x 11.606 -1.281 -0.003
y -1.281 -8.443 -0.001
z -0.003 -0.001 -3.163
Polar
3z2-r2-6.325
x2-y213.366
xy-1.281
xz-0.003
yz-0.001


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.158 0.286 0.000
y 0.286 3.815 -0.000
z 0.000 -0.000 1.333


<r2> (average value of r2) Å2
<r2> 65.424
(<r2>)1/2 8.089