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

using model chemistry: HSEh1PBE/6-31G(2df,p)

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/6-31G(2df,p)
 hartrees
Energy at 0K-244.919172
Energy at 298.15K 
HF Energy-244.919172
Nuclear repulsion energy124.064084
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/6-31G(2df,p)
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' 3857 3693 80.86      
2 A' 3823 3662 68.73      
3 A' 3681 3525 58.13      
4 A' 1888 1808 461.03      
5 A' 1618 1550 148.20      
6 A' 1461 1399 110.86      
7 A' 1243 1191 192.92      
8 A' 1082 1036 29.78      
9 A' 980 939 32.27      
10 A' 589 564 37.51      
11 A' 486 466 6.63      
12 A" 801 767 28.69      
13 A" 603 577 58.95      
14 A" 495 474 55.23      
15 A" 192i 184i 215.13      

Unscaled Zero Point Vibrational Energy (zpe) 11206.5 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 10732.5 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 HSEh1PBE/6-31G(2df,p)
ABC
0.38982 0.36554 0.18865

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.129 0.000
O2 -0.050 1.335 0.000
N3 1.128 -0.615 0.000
O4 -1.094 -0.666 0.000
H5 2.009 -0.140 0.000
H6 1.091 -1.616 0.000
H7 -1.840 -0.058 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20621.35171.35292.02732.05861.8499
O21.20622.27832.25692.53323.16392.2678
N31.35172.27832.22271.00121.00173.0203
O41.35292.25692.22273.14772.38240.9631
H52.02732.53321.00123.14771.73863.8506
H62.05863.16391.00172.38241.73863.3198
H71.84992.26783.02030.96313.85063.3198

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 118.231 C1 N3 H6 121.305
C1 O4 H7 104.765 O2 C1 N3 125.829
O2 C1 O4 123.641 N3 C1 O4 110.530
H5 N3 H6 120.464
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.511      
2 O -0.411      
3 N -0.592      
4 O -0.417      
5 H 0.295      
6 H 0.292      
7 H 0.322      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.759 -2.297 0.000 2.419
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.044 -2.407 0.000
y -2.407 -25.159 0.000
z 0.000 0.000 -23.284
Traceless
 xyz
x 9.177 -2.407 0.000
y -2.407 -5.995 0.000
z 0.000 0.000 -3.182
Polar
3z2-r2-6.365
x2-y210.115
xy-2.407
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.347 -0.307 0.000
y -0.307 4.158 0.000
z 0.000 0.000 2.214


<r2> (average value of r2) Å2
<r2> 63.524
(<r2>)1/2 7.970

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HSEh1PBE/6-31G(2df,p)
 hartrees
Energy at 0K-244.919236
Energy at 298.15K-244.923971
HF Energy-244.919236
Nuclear repulsion energy124.029969
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/6-31G(2df,p)
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 3856 3693 80.86      
2 A 3803 3642 61.70      
3 A 3666 3511 50.91      
4 A 1889 1809 449.64      
5 A 1622 1553 135.60      
6 A 1460 1398 115.33      
7 A 1246 1193 177.12      
8 A 1089 1043 45.43      
9 A 982 941 31.13      
10 A 800 766 34.59      
11 A 597 572 66.63      
12 A 586 561 43.59      
13 A 502 481 27.65      
14 A 473 453 21.25      
15 A 263 252 230.79      

Unscaled Zero Point Vibrational Energy (zpe) 11417.0 cm-1
Scaled (by 0.9577) Zero Point Vibrational Energy (zpe) 10934.1 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/6-31G(2df,p)
ABC
0.38971 0.36499 0.18869

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.042 0.123 -0.002
O2 -0.473 1.248 0.005
N3 1.268 -0.224 -0.043
O4 -0.824 -0.980 0.002
H5 1.936 0.507 0.114
H6 1.538 -1.174 0.134
H7 -1.726 -0.643 0.005

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20561.35581.35252.01792.04841.8506
O21.20562.28132.25622.52303.15142.2690
N31.35582.28132.22531.00261.00313.0241
O41.35252.25622.22533.13732.37380.9631
H52.01792.52301.00263.13731.72783.8402
H62.04843.15141.00312.37381.72783.3098
H71.85062.26903.02410.96313.84023.3098

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 116.863 C1 N3 H6 119.792
C1 O4 H7 104.860 O2 C1 N3 125.813
O2 C1 O4 123.669 N3 C1 O4 110.505
H5 N3 H6 118.955
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.506      
2 O -0.408      
3 N -0.590      
4 O -0.416      
5 H 0.293      
6 H 0.291      
7 H 0.323      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.344 -1.899 0.493 2.379
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.863 1.196 0.979
y 1.196 -25.622 -0.248
z 0.979 -0.248 -23.223
Traceless
 xyz
x 9.559 1.196 0.979
y 1.196 -6.578 -0.248
z 0.979 -0.248 -2.981
Polar
3z2-r2-5.961
x2-y210.758
xy1.196
xz0.979
yz-0.248


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.511 -0.182 0.009
y -0.182 4.000 -0.002
z 0.009 -0.002 2.230


<r2> (average value of r2) Å2
<r2> 63.548
(<r2>)1/2 7.972