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

using model chemistry: PBEPBEultrafine/cc-pVTZ

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 PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-244.978091
Energy at 298.15K 
HF Energy-244.978091
Nuclear repulsion energy122.741098
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 PBEPBEultrafine/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' 3684 3659 61.11      
2 A' 3680 3655 58.40      
3 A' 3548 3523 42.73      
4 A' 1786 1774 449.00      
5 A' 1558 1547 110.48      
6 A' 1384 1375 107.28      
7 A' 1189 1181 186.41      
8 A' 1039 1031 36.94      
9 A' 916 910 52.00      
10 A' 562 558 29.46      
11 A' 469 466 7.15      
12 A" 751 746 15.75      
13 A" 579 575 53.03      
14 A" 463 460 56.70      
15 A" 209i 207i 191.93      

Unscaled Zero Point Vibrational Energy (zpe) 10699.1 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 10625.3 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 PBEPBEultrafine/cc-pVTZ
ABC
0.37969 0.35937 0.18463

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.132 0.000
O2 -0.078 1.349 0.000
N3 1.151 -0.594 0.000
O4 -1.092 -0.702 0.000
H5 2.029 -0.097 0.000
H6 1.136 -1.604 0.000
H7 -1.856 -0.098 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21901.36081.37442.04172.07491.8706
O21.21902.29912.28782.55563.19282.2920
N31.36082.29912.24531.00901.01003.0478
O41.37442.28782.24533.17892.40350.9746
H52.04172.55561.00903.17891.75163.8852
H62.07493.19281.01002.40351.75163.3501
H71.87062.29203.04780.97463.88523.3501

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 118.223 C1 N3 H6 121.421
C1 O4 H7 104.272 O2 C1 N3 125.953
O2 C1 O4 123.699 N3 C1 O4 110.348
H5 N3 H6 120.356
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.245      
2 O -0.324      
3 N -0.204      
4 O -0.263      
5 H 0.166      
6 H 0.160      
7 H 0.220      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.918 -2.307 0.000 2.483
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.489 -2.270 0.000
y -2.270 -25.982 0.000
z 0.000 0.000 -23.969
Traceless
 xyz
x 9.486 -2.270 0.000
y -2.270 -6.253 0.000
z 0.000 0.000 -3.233
Polar
3z2-r2-6.466
x2-y210.493
xy-2.270
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.976 -0.326 0.000
y -0.326 4.718 0.000
z 0.000 0.000 2.593


<r2> (average value of r2) Å2
<r2> 65.001
(<r2>)1/2 8.062

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBEPBEultrafine/cc-pVTZ
 hartrees
Energy at 0K-244.978185
Energy at 298.15K-244.982856
HF Energy-244.978185
Nuclear repulsion energy122.696561
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 PBEPBEultrafine/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 3680 3655 63.72      
2 A 3660 3634 48.51      
3 A 3531 3506 35.82      
4 A 1786 1774 435.22      
5 A 1563 1552 99.24      
6 A 1383 1373 109.82      
7 A 1192 1184 164.08      
8 A 1047 1040 59.95      
9 A 919 912 50.43      
10 A 750 745 21.19      
11 A 572 568 61.54      
12 A 560 557 34.73      
13 A 479 476 23.05      
14 A 449 446 28.79      
15 A 294 292 215.21      

Unscaled Zero Point Vibrational Energy (zpe) 10932.0 cm-1
Scaled (by 0.9931) Zero Point Vibrational Energy (zpe) 10856.6 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 PBEPBEultrafine/cc-pVTZ
ABC
0.37967 0.35856 0.18467

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.038 0.127 -0.001
O2 -0.459 1.270 0.005
N3 1.276 -0.243 -0.048
O4 -0.846 -0.984 0.002
H5 1.957 0.484 0.127
H6 1.533 -1.202 0.147
H7 -1.752 -0.625 0.005

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21831.36591.37382.03032.06251.8720
O21.21832.30272.28672.54353.17752.2936
N31.36592.30272.24901.01061.01173.0532
O41.37382.28672.24903.16662.39360.9746
H52.03032.54351.01063.16661.73813.8731
H62.06253.17751.01172.39361.73813.3386
H71.87202.29363.05320.97463.87313.3386

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 116.573 C1 N3 H6 119.588
C1 O4 H7 104.421 O2 C1 N3 125.927
O2 C1 O4 123.704 N3 C1 O4 110.348
H5 N3 H6 118.512
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBEPBEultrafine/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.247      
2 O -0.321      
3 N -0.207      
4 O -0.261      
5 H 0.164      
6 H 0.159      
7 H 0.220      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.410 -1.906 0.516 2.426
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.384 1.038 1.043
y 1.038 -26.408 -0.276
z 1.043 -0.276 -23.896
Traceless
 xyz
x 9.769 1.038 1.043
y 1.038 -6.769 -0.276
z 1.043 -0.276 -3.000
Polar
3z2-r2-6.000
x2-y211.025
xy1.038
xz1.043
yz-0.276


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.139 -0.195 0.011
y -0.195 4.578 0.001
z 0.011 0.001 2.615


<r2> (average value of r2) Å2
<r2> 65.030
(<r2>)1/2 8.064