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

using model chemistry: HSEh1PBE/TZVP

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 HSEh1PBE/TZVP
 hartrees
Energy at 0K-244.995174
Energy at 298.15K-244.999659
HF Energy-244.995174
Nuclear repulsion energy124.009514
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/TZVP
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' 3843 3690 95.27      
2 A' 3795 3644 77.58      
3 A' 3658 3512 63.62      
4 A' 1860 1786 583.06      
5 A' 1625 1561 140.98      
6 A' 1447 1389 155.72      
7 A' 1239 1189 202.24      
8 A' 1087 1044 36.82      
9 A' 972 933 44.84      
10 A' 594 570 34.24      
11 A' 494 474 7.54      
12 A" 786 755 27.30      
13 A" 592 568 65.00      
14 A" 475 456 74.78      
15 A" 101 97 245.94      

Unscaled Zero Point Vibrational Energy (zpe) 11283.5 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 10833.3 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/TZVP
ABC
0.38969 0.36515 0.18851

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.129 0.000
O2 -0.066 1.334 0.000
N3 1.136 -0.600 0.000
O4 -1.087 -0.679 0.000
H5 2.013 -0.114 0.000
H6 1.113 -1.602 0.000
H7 -1.852 -0.093 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20661.34961.35452.02732.05761.8657
O21.20662.27652.25702.53323.16352.2861
N31.34962.27652.22461.00221.00283.0312
O41.35452.25702.22463.15102.38530.9641
H52.02732.53321.00223.15101.73933.8653
H62.05763.16351.00282.38531.73933.3269
H71.86572.28613.03120.96413.86533.3269

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 118.347 C1 N3 H6 121.314
C1 O4 H7 105.925 O2 C1 N3 125.807
O2 C1 O4 123.483 N3 C1 O4 110.710
H5 N3 H6 120.339
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.275      
2 O -0.371      
3 N -0.414      
4 O -0.320      
5 H 0.266      
6 H 0.261      
7 H 0.302      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.824 -2.392 0.000 2.529
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.326 -2.464 0.000
y -2.464 -26.576 0.000
z 0.000 0.000 -24.144
Traceless
 xyz
x 10.033 -2.464 0.000
y -2.464 -6.840 0.000
z 0.000 0.000 -3.193
Polar
3z2-r2-6.387
x2-y211.249
xy-2.464
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.412 -0.336 0.000
y -0.336 4.499 0.000
z 0.000 0.000 2.491


<r2> (average value of r2) Å2
<r2> 64.119
(<r2>)1/2 8.007

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HSEh1PBE/TZVP
 hartrees
Energy at 0K-244.995173
Energy at 298.15K-244.999647
HF Energy-244.995173
Nuclear repulsion energy124.002453
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/TZVP
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 3844 3691 95.58      
2 A 3796 3645 77.57      
3 A 3659 3513 63.64      
4 A 1860 1785 582.94      
5 A 1626 1561 140.66      
6 A 1446 1389 156.75      
7 A 1238 1189 201.27      
8 A 1087 1044 37.28      
9 A 972 933 44.77      
10 A 786 755 27.03      
11 A 594 570 34.43      
12 A 591 567 64.83      
13 A 494 474 7.59      
14 A 473 454 75.40      
15 A 97 93 245.83      

Unscaled Zero Point Vibrational Energy (zpe) 11280.8 cm-1
Scaled (by 0.9601) Zero Point Vibrational Energy (zpe) 10830.7 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/TZVP
ABC
0.38974 0.36500 0.18848

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.038 0.123 -0.000
O2 0.455 1.255 0.000
N3 -1.262 -0.239 -0.001
O4 0.840 -0.969 0.000
H5 -1.958 0.482 0.004
H6 -1.534 -1.205 0.004
H7 1.744 -0.634 -0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20661.34971.35462.02742.05751.8667
O21.20662.27652.25692.53313.16332.2872
N31.34972.27652.22521.00211.00273.0322
O41.35462.25692.22523.15142.38580.9641
H52.02742.53311.00213.15141.73933.8663
H62.05753.16331.00272.38581.73933.3275
H71.86672.28723.03220.96413.86633.3275

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 118.349 C1 N3 H6 121.300
C1 O4 H7 106.006 O2 C1 N3 125.796
O2 C1 O4 123.466 N3 C1 O4 110.738
H5 N3 H6 120.347
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.275      
2 O -0.371      
3 N -0.414      
4 O -0.320      
5 H 0.266      
6 H 0.261      
7 H 0.303      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  -1.489 -2.045 0.015 2.529
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.908 -1.122 -0.035
y -1.122 -26.988 -0.007
z -0.035 -0.007 -24.145
Traceless
 xyz
x 10.659 -1.122 -0.035
y -1.122 -7.462 -0.007
z -0.035 -0.007 -3.196
Polar
3z2-r2-6.393
x2-y212.080
xy-1.122
xz-0.035
yz-0.007


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.609 0.302 0.000
y 0.302 4.302 0.000
z 0.000 0.000 2.491


<r2> (average value of r2) Å2
<r2> 64.126
(<r2>)1/2 8.008