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

using model chemistry: PBE1PBE/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 PBE1PBE/cc-pVTZ
 hartrees
Energy at 0K-244.976736
Energy at 298.15K 
HF Energy-244.976736
Nuclear repulsion energy124.114118
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/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' 3848 3698 89.87      
2 A' 3802 3653 69.87      
3 A' 3663 3520 57.32      
4 A' 1865 1793 524.49      
5 A' 1617 1554 143.08      
6 A' 1452 1395 129.57      
7 A' 1238 1190 192.77      
8 A' 1083 1041 36.46      
9 A' 977 939 37.54      
10 A' 591 568 35.84      
11 A' 489 470 7.04      
12 A" 797 766 25.19      
13 A" 594 571 54.78      
14 A" 486 468 62.96      
15 A" 150i 144i 208.61      

Unscaled Zero Point Vibrational Energy (zpe) 11175.7 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 10739.9 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/cc-pVTZ
ABC
0.39064 0.36543 0.18881

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.128 0.000
O2 -0.060 1.333 0.000
N3 1.133 -0.605 0.000
O4 -1.090 -0.673 0.000
H5 2.010 -0.123 0.000
H6 1.103 -1.606 0.000
H7 -1.845 -0.076 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20611.34981.35262.02552.05541.8562
O21.20612.27602.25462.53063.16082.2736
N31.34982.27602.22381.00081.00133.0248
O41.35262.25462.22383.14812.38300.9629
H52.02552.53061.00083.14811.73863.8551
H62.05543.16081.00132.38301.73863.3216
H71.85622.27363.02480.96293.85513.3216

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 118.258 C1 N3 H6 121.195
C1 O4 H7 105.333 O2 C1 N3 125.779
O2 C1 O4 123.463 N3 C1 O4 110.758
H5 N3 H6 120.547
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.287      
2 O -0.354      
3 N -0.233      
4 O -0.277      
5 H 0.177      
6 H 0.171      
7 H 0.229      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.816 -2.401 0.000 2.535
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.290 -2.387 0.000
y -2.387 -25.900 0.000
z 0.000 0.000 -23.777
Traceless
 xyz
x 9.548 -2.387 0.000
y -2.387 -6.366 0.000
z 0.000 0.000 -3.182
Polar
3z2-r2-6.363
x2-y210.610
xy-2.387
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.563 -0.307 0.000
y -0.307 4.463 0.000
z 0.000 0.000 2.519


<r2> (average value of r2) Å2
<r2> 63.800
(<r2>)1/2 7.987

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBE1PBE/cc-pVTZ
 hartrees
Energy at 0K-244.976758
Energy at 298.15K-244.981413
HF Energy-244.976758
Nuclear repulsion energy124.106634
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/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 3848 3698 89.57      
2 A 3790 3642 65.62      
3 A 3655 3513 53.20      
4 A 1866 1793 516.66      
5 A 1619 1556 136.41      
6 A 1452 1395 130.91      
7 A 1240 1192 184.34      
8 A 1088 1045 45.64      
9 A 979 940 36.74      
10 A 797 766 29.19      
11 A 594 571 52.02      
12 A 587 564 49.98      
13 A 498 478 29.67      
14 A 478 459 28.79      
15 A 199 191 220.99      

Unscaled Zero Point Vibrational Energy (zpe) 11345.0 cm-1
Scaled (by 0.961) Zero Point Vibrational Energy (zpe) 10902.5 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/cc-pVTZ
ABC
0.39055 0.36529 0.18888

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.039 0.122 -0.001
O2 -0.464 1.251 0.004
N3 1.265 -0.232 -0.033
O4 -0.832 -0.973 0.002
H5 1.943 0.495 0.087
H6 1.534 -1.188 0.101
H7 -1.733 -0.634 0.005

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20591.35191.35202.01942.04971.8551
O21.20592.27762.25432.52393.15372.2726
N31.35192.27762.22481.00151.00213.0256
O41.35202.25432.22483.14122.37790.9629
H52.01942.52391.00153.14121.73233.8471
H62.04973.15371.00212.37791.73233.3154
H71.85512.27263.02560.96293.84713.3154

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 117.427 C1 N3 H6 120.354
C1 O4 H7 105.276 O2 C1 N3 125.764
O2 C1 O4 123.499 N3 C1 O4 110.729
H5 N3 H6 119.671
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/cc-pVTZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.288      
2 O -0.353      
3 N -0.234      
4 O -0.276      
5 H 0.176      
6 H 0.170      
7 H 0.229      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.448 -2.015 0.372 2.509
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.038 1.167 0.743
y 1.167 -26.319 -0.196
z 0.743 -0.196 -23.740
Traceless
 xyz
x 9.992 1.167 0.743
y 1.167 -6.930 -0.196
z 0.743 -0.196 -3.062
Polar
3z2-r2-6.123
x2-y211.281
xy1.167
xz0.743
yz-0.196


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.734 -0.218 0.003
y -0.218 4.304 0.003
z 0.003 0.003 2.528


<r2> (average value of r2) Å2
<r2> 63.800
(<r2>)1/2 7.987