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

using model chemistry: HSEh1PBE/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 HSEh1PBE/6-311G**
 hartrees
Energy at 0K-244.971558
Energy at 298.15K 
HF Energy-244.971558
Nuclear repulsion energy124.024139
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 HSEh1PBE/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' 3861 3708 89.71      
2 A' 3804 3653 72.03      
3 A' 3665 3520 58.50      
4 A' 1882 1807 531.21      
5 A' 1625 1561 156.87      
6 A' 1454 1396 130.74      
7 A' 1247 1198 210.34      
8 A' 1087 1044 33.96      
9 A' 977 939 39.09      
10 A' 595 571 37.80      
11 A' 491 471 6.16      
12 A" 796 764 31.22      
13 A" 596 573 59.45      
14 A" 482 462 68.97      
15 A" 129i 124i 238.78      

Unscaled Zero Point Vibrational Energy (zpe) 11216.4 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 10772.3 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 HSEh1PBE/6-311G**
ABC
0.39009 0.36485 0.18853

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.130 0.000
O2 -0.063 1.334 0.000
N3 1.134 -0.606 0.000
O4 -1.089 -0.675 0.000
H5 2.013 -0.123 0.000
H6 1.104 -1.608 0.000
H7 -1.845 -0.078 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20581.35181.35392.02862.05871.8562
O21.20582.27912.25572.53573.16472.2735
N31.35182.27912.22451.00231.00293.0253
O41.35392.25572.22453.15052.38340.9628
H52.02862.53571.00233.15051.74103.8576
H62.05873.16471.00292.38341.74103.3219
H71.85622.27353.02530.96283.85763.3219

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 118.267 C1 N3 H6 121.217
C1 O4 H7 105.245 O2 C1 N3 125.924
O2 C1 O4 123.478 N3 C1 O4 110.598
H5 N3 H6 120.516
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.472      
2 O -0.396      
3 N -0.478      
4 O -0.359      
5 H 0.250      
6 H 0.246      
7 H 0.267      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.808 -2.314 0.000 2.451
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.187 -2.443 0.000
y -2.443 -25.875 0.000
z 0.000 0.000 -23.631
Traceless
 xyz
x 9.566 -2.443 0.000
y -2.443 -6.466 0.000
z 0.000 0.000 -3.099
Polar
3z2-r2-6.199
x2-y210.688
xy-2.443
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.200 -0.318 0.000
y -0.318 4.083 0.000
z 0.000 0.000 2.042


<r2> (average value of r2) Å2
<r2> 63.819
(<r2>)1/2 7.989

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HSEh1PBE/6-311G**
 hartrees
Energy at 0K-244.971570
Energy at 298.15K-244.976226
HF Energy-244.971570
Nuclear repulsion energy124.023526
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 HSEh1PBE/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 3861 3708 89.48      
2 A 3794 3643 66.78      
3 A 3658 3514 54.41      
4 A 1882 1807 523.65      
5 A 1627 1563 150.39      
6 A 1455 1397 132.38      
7 A 1249 1200 201.09      
8 A 1091 1048 43.54      
9 A 980 941 38.22      
10 A 796 764 35.94      
11 A 598 574 49.78      
12 A 590 566 56.81      
13 A 497 477 23.38      
14 A 475 457 41.57      
15 A 201 193 248.50      

Unscaled Zero Point Vibrational Energy (zpe) 11376.5 cm-1
Scaled (by 0.9604) Zero Point Vibrational Energy (zpe) 10926.0 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 HSEh1PBE/6-311G**
ABC
0.38999 0.36482 0.18862

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-311G**

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.123 -0.001
O2 -0.473 1.248 0.004
N3 1.268 -0.224 -0.032
O4 -0.825 -0.980 0.002
H5 1.943 0.507 0.086
H6 1.542 -1.180 0.100
H7 -1.728 -0.647 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20561.35381.35322.02252.05301.8551
O21.20562.28062.25552.52893.15772.2728
N31.35382.28062.22501.00291.00363.0258
O41.35322.25552.22503.14342.37790.9628
H52.02252.52891.00293.14341.73493.8495
H62.05303.15771.00362.37791.73493.3154
H71.85512.27283.02580.96283.84953.3154

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 117.447 C1 N3 H6 120.393
C1 O4 H7 105.198 O2 C1 N3 125.910
O2 C1 O4 123.528 N3 C1 O4 110.555
H5 N3 H6 119.688
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-311G** Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.466      
2 O -0.394      
3 N -0.472      
4 O -0.357      
5 H 0.247      
6 H 0.243      
7 H 0.267      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.424 -1.929 0.394 2.430
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.923 1.211 0.777
y 1.211 -26.309 -0.199
z 0.777 -0.199 -23.596
Traceless
 xyz
x 10.029 1.211 0.777
y 1.211 -7.049 -0.199
z 0.777 -0.199 -2.980
Polar
3z2-r2-5.961
x2-y211.385
xy1.211
xz0.777
yz-0.199


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.374 -0.218 0.005
y -0.218 3.922 0.001
z 0.005 0.001 2.053


<r2> (average value of r2) Å2
<r2> 63.814
(<r2>)1/2 7.988