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

using model chemistry: PBE1PBE/STO-3G

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/STO-3G
 hartrees
Energy at 0K-241.566995
Energy at 298.15K 
HF Energy-241.566995
Nuclear repulsion energy119.175740
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/STO-3G
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' 4017 3543 19.64      
2 A' 3826 3375 10.98      
3 A' 3793 3346 48.79      
4 A' 1980 1747 146.41      
5 A' 1704 1503 55.29      
6 A' 1522 1342 44.39      
7 A' 1336 1178 200.22      
8 A' 1076 949 11.85      
9 A' 962 849 7.02      
10 A' 517 456 19.75      
11 A' 436 385 7.02      
12 A" 661 583 15.03      
13 A" 564 498 69.36      
14 A" 449 396 16.14      
15 A" 437i 386i 286.07      

Unscaled Zero Point Vibrational Energy (zpe) 11202.8 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 9882.0 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 PBE1PBE/STO-3G
ABC
0.35648 0.33981 0.17397

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.155 0.000
O2 -0.094 1.397 0.000
N3 1.180 -0.615 0.000
O4 -1.108 -0.741 0.000
H5 2.100 -0.151 0.000
H6 1.144 -1.645 0.000
H7 -1.887 -0.083 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.24631.40891.42482.12182.13201.9016
O21.24632.38152.36632.68503.28412.3248
N31.40892.38152.29221.02961.03053.1128
O41.42482.36632.29223.26182.42711.0190
H52.12182.68501.02963.26181.77303.9869
H62.13203.28411.03052.42711.77303.4095
H71.90162.32483.11281.01903.98693.4095

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 120.146 C1 N3 H6 121.075
C1 O4 H7 100.875 O2 C1 N3 127.417
O2 C1 O4 124.598 N3 C1 O4 107.985
H5 N3 H6 118.779
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.272      
2 O -0.258      
3 N -0.404      
4 O -0.242      
5 H 0.215      
6 H 0.215      
7 H 0.203      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.677 -1.483 0.000 1.630
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.705 -2.017 0.000
y -2.017 -22.809 0.000
z 0.000 0.000 -21.045
Traceless
 xyz
x 7.222 -2.017 0.000
y -2.017 -4.933 0.000
z 0.000 0.000 -2.289
Polar
3z2-r2-4.577
x2-y28.104
xy-2.017
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.009 -0.304 0.000
y -0.304 2.753 0.000
z 0.000 0.000 0.394


<r2> (average value of r2) Å2
<r2> 66.650
(<r2>)1/2 8.164

Conformer 2 (C1)

Jump to S1C1
Energy calculated at PBE1PBE/STO-3G
 hartrees
Energy at 0K-241.569541
Energy at 298.15K-241.574031
HF Energy-241.569541
Nuclear repulsion energy118.761092
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/STO-3G
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 3873 3417 2.52      
2 A 3823 3372 8.97      
3 A 3668 3236 10.20      
4 A 1971 1738 112.90      
5 A 1770 1561 23.96      
6 A 1523 1343 46.20      
7 A 1354 1194 104.13      
8 A 1155 1018 64.56      
9 A 964 850 11.40      
10 A 678 598 134.42      
11 A 591 521 158.41      
12 A 565 499 89.57      
13 A 514 453 22.56      
14 A 458 404 0.48      
15 A 342 302 38.97      

Unscaled Zero Point Vibrational Energy (zpe) 11623.4 cm-1
Scaled (by 0.8821) Zero Point Vibrational Energy (zpe) 10253.0 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 PBE1PBE/STO-3G
ABC
0.35590 0.33419 0.17360

See section I.F.4 to change rotational constant units
Geometric Data calculated at PBE1PBE/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.059 0.142 0.001
O2 -0.598 1.265 0.010
N3 1.351 -0.147 -0.111
O4 -0.763 -1.091 0.006
H5 1.923 0.617 0.311
H6 1.590 -1.061 0.335
H7 -1.730 -0.769 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.24491.44371.41912.06252.06871.9031
O21.24492.40892.36092.62003.20922.3280
N31.44372.40892.31731.04411.04483.1449
O41.41912.36092.31733.19782.37571.0193
H52.06252.62001.04413.19781.71163.9202
H62.06873.20921.04482.37571.71163.3494
H71.90312.32803.14491.01933.92023.3494

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 110.980 C1 N3 H6 111.459
C1 O4 H7 101.340 O2 C1 N3 127.109
O2 C1 O4 124.677 N3 C1 O4 108.083
H5 N3 H6 110.038
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at PBE1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.261      
2 O -0.245      
3 N -0.384      
4 O -0.236      
5 H 0.198      
6 H 0.198      
7 H 0.207      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.472 -0.979 1.344 1.729
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.023 1.507 2.441
y 1.507 -23.334 -0.356
z 2.441 -0.356 -20.790
Traceless
 xyz
x 6.039 1.507 2.441
y 1.507 -4.927 -0.356
z 2.441 -0.356 -1.112
Polar
3z2-r2-2.223
x2-y27.310
xy1.507
xz2.441
yz-0.356


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.149 -0.100 0.101
y -0.100 2.611 -0.019
z 0.101 -0.019 0.530


<r2> (average value of r2) Å2
<r2> 67.018
(<r2>)1/2 8.186