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

using model chemistry: PBE1PBE/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 PBE1PBE/6-311G*
 hartrees
Energy at 0K-244.937365
Energy at 298.15K 
HF Energy-244.937365
Nuclear repulsion energy124.051098
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/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' 3842 3683 63.64      
2 A' 3815 3657 56.81      
3 A' 3679 3526 49.97      
4 A' 1889 1811 545.90      
5 A' 1659 1590 145.12      
6 A' 1466 1405 134.12      
7 A' 1264 1211 226.14      
8 A' 1098 1053 37.62      
9 A' 982 942 36.28      
10 A' 595 571 39.05      
11 A' 491 471 7.09      
12 A" 801 768 38.74      
13 A" 612 587 73.96      
14 A" 498 477 73.59      
15 A" 108i 103i 274.27      

Unscaled Zero Point Vibrational Energy (zpe) 11292.4 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 10823.7 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 PBE1PBE/6-311G*
ABC
0.39024 0.36505 0.18861

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.130 0.000
O2 -0.067 1.334 0.000
N3 1.135 -0.602 0.000
O4 -1.086 -0.678 0.000
H5 2.014 -0.122 0.000
H6 1.111 -1.605 0.000
H7 -1.848 -0.090 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20611.35091.35302.02942.05981.8607
O21.20612.27962.25482.53973.16612.2797
N31.35092.27962.22191.00171.00243.0266
O41.35302.25482.22193.14882.38390.9626
H52.02942.53971.00173.14881.73643.8616
H62.05983.16611.00242.38391.73643.3238
H71.86072.27973.02660.96263.86163.3238

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 118.470 C1 N3 H6 121.440
C1 O4 H7 105.700 O2 C1 N3 126.032
O2 C1 O4 123.450 N3 C1 O4 110.518
H5 N3 H6 120.090
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.583      
2 O -0.398      
3 N -0.807      
4 O -0.547      
5 H 0.378      
6 H 0.376      
7 H 0.416      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.800 -2.268 0.000 2.405
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.909 -2.522 0.000
y -2.522 -25.976 0.000
z 0.000 0.000 -23.810
Traceless
 xyz
x 9.984 -2.522 0.000
y -2.522 -6.616 0.000
z 0.000 0.000 -3.368
Polar
3z2-r2-6.735
x2-y211.067
xy-2.522
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.132 -0.314 0.000
y -0.314 4.016 0.000
z 0.000 0.000 1.954


<r2> (average value of r2) Å2
<r2> 63.810
(<r2>)1/2 7.988

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBE1PBE/6-311G*
 hartrees
Energy at 0K-244.937372
Energy at 298.15K-244.942044
HF Energy-244.937372
Nuclear repulsion energy124.036431
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/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 3843 3683 63.57      
2 A 3805 3647 52.60      
3 A 3672 3520 46.30      
4 A 1890 1811 537.87      
5 A 1662 1593 139.42      
6 A 1466 1405 135.38      
7 A 1265 1213 216.06      
8 A 1103 1057 47.79      
9 A 984 943 35.52      
10 A 800 767 43.12      
11 A 609 584 83.20      
12 A 595 570 40.96      
13 A 504 483 42.96      
14 A 483 463 26.48      
15 A 200 192 280.96      

Unscaled Zero Point Vibrational Energy (zpe) 11440.1 cm-1
Scaled (by 0.9585) Zero Point Vibrational Energy (zpe) 10965.4 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/6-311G*
ABC
0.39021 0.36476 0.18865

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/6-311G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.123 -0.001
O2 -0.478 1.247 0.004
N3 1.268 -0.221 -0.032
O4 -0.821 -0.981 0.002
H5 1.944 0.509 0.086
H6 1.548 -1.175 0.098
H7 -1.729 -0.659 0.003

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20581.35321.35262.02382.05411.8610
O21.20582.28112.25442.53323.15912.2804
N31.35322.28112.22351.00241.00313.0288
O41.35262.25442.22353.14272.37920.9627
H52.02382.53321.00243.14271.73053.8554
H62.05413.15911.00312.37921.73053.3184
H71.86102.28043.02880.96273.85543.3184

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 117.669 C1 N3 H6 120.602
C1 O4 H7 105.759 O2 C1 N3 126.002
O2 C1 O4 123.470 N3 C1 O4 110.520
H5 N3 H6 119.293
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.576      
2 O -0.396      
3 N -0.798      
4 O -0.545      
5 H 0.374      
6 H 0.372      
7 H 0.416      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.398 -1.888 0.419 2.386
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.639 1.264 0.832
y 1.264 -26.419 -0.199
z 0.832 -0.199 -23.775
Traceless
 xyz
x 10.457 1.264 0.832
y 1.264 -7.211 -0.199
z 0.832 -0.199 -3.246
Polar
3z2-r2-6.492
x2-y211.779
xy1.264
xz0.832
yz-0.199


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.305 -0.215 0.004
y -0.215 3.857 0.002
z 0.004 0.002 1.966


<r2> (average value of r2) Å2
<r2> 63.822
(<r2>)1/2 7.989