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

using model chemistry: B2PLYP/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 B2PLYP/STO-3G
 hartrees
Energy at 0K-241.451010
Energy at 298.15K 
HF Energy-241.373656
Nuclear repulsion energy118.539882
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 B2PLYP/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' 4008 4008 14.01      
2 A' 3803 3803 17.03      
3 A' 3783 3783 43.02      
4 A' 1932 1932 130.54      
5 A' 1715 1715 39.10      
6 A' 1517 1517 41.08      
7 A' 1328 1328 211.29      
8 A' 1070 1070 16.79      
9 A' 946 946 7.51      
10 A' 510 510 18.76      
11 A' 433 433 5.63      
12 A" 642 642 13.04      
13 A" 553 553 64.21      
14 A" 445 445 15.38      
15 A" 515i 515i 285.97      

Unscaled Zero Point Vibrational Energy (zpe) 11084.7 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11084.7 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 B2PLYP/STO-3G
ABC
0.35245 0.33595 0.17200

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.157 0.000
O2 -0.092 1.407 0.000
N3 1.186 -0.621 0.000
O4 -1.115 -0.743 0.000
H5 2.109 -0.161 0.000
H6 1.145 -1.652 0.000
H7 -1.895 -0.085 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.25321.41801.43302.13242.14071.9107
O21.25322.39672.38092.70223.29942.3404
N31.41802.39672.30391.03111.03183.1272
O41.43302.38092.30393.27572.43581.0207
H52.13242.70221.03113.27571.77514.0046
H62.14073.29941.03182.43581.77513.4202
H71.91072.34043.12721.02074.00463.4202

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 120.258 C1 N3 H6 121.000
C1 O4 H7 100.943 O2 C1 N3 127.482
O2 C1 O4 124.696 N3 C1 O4 107.821
H5 N3 H6 118.742
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.290      
2 O -0.249      
3 N -0.398      
4 O -0.242      
5 H 0.204      
6 H 0.205      
7 H 0.190      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.659 -1.340 0.000 1.493
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.082 -1.996 0.000
y -1.996 -22.854 0.000
z 0.000 0.000 -21.044
Traceless
 xyz
x 6.867 -1.996 0.000
y -1.996 -4.792 0.000
z 0.000 0.000 -2.076
Polar
3z2-r2-4.151
x2-y27.773
xy-1.996
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.076 -0.313 0.000
y -0.313 2.820 0.000
z 0.000 0.000 0.400


<r2> (average value of r2) Å2
<r2> 67.343
(<r2>)1/2 8.206

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B2PLYP/STO-3G
 hartrees
Energy at 0K-241.455202
Energy at 298.15K-241.459673
HF Energy-241.376109
Nuclear repulsion energy117.981683
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 B2PLYP/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 3835 3835 0.12      
2 A 3799 3799 12.80      
3 A 3633 3633 5.47      
4 A 1916 1916 91.01      
5 A 1794 1794 16.43      
6 A 1519 1519 40.74      
7 A 1354 1354 81.24      
8 A 1161 1161 79.82      
9 A 947 947 24.54      
10 A 732 732 225.56      
11 A 601 601 59.99      
12 A 556 556 75.24      
13 A 508 508 16.27      
14 A 448 448 0.79      
15 A 316 316 39.90      

Unscaled Zero Point Vibrational Energy (zpe) 11559.1 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 11559.1 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 B2PLYP/STO-3G
ABC
0.35185 0.32839 0.17129

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.062 0.143 0.001
O2 -0.608 1.269 0.010
N3 1.367 -0.144 -0.120
O4 -0.763 -1.099 0.005
H5 1.916 0.625 0.335
H6 1.590 -1.045 0.370
H7 -1.734 -0.785 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.25171.46251.42622.06362.06811.9122
O21.25172.43202.37382.62553.21192.3427
N31.46252.43202.33731.04891.04913.1690
O41.42622.37382.33733.20312.38191.0211
H52.06362.62551.04893.20311.70133.9273
H62.06813.21191.04912.38191.70133.3547
H71.91222.34273.16901.02113.92733.3547

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 109.406 C1 N3 H6 109.760
C1 O4 H7 101.484 O2 C1 N3 127.106
O2 C1 O4 124.724 N3 C1 O4 108.012
H5 N3 H6 108.367
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B2PLYP/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.276      
2 O -0.233      
3 N -0.370      
4 O -0.234      
5 H 0.182      
6 H 0.183      
7 H 0.195      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.277 -0.808 1.421 1.658
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.662 1.502 2.560
y 1.502 -23.436 -0.377
z 2.560 -0.377 -20.759
Traceless
 xyz
x 5.435 1.502 2.560
y 1.502 -4.726 -0.377
z 2.560 -0.377 -0.709
Polar
3z2-r2-1.419
x2-y26.774
xy1.502
xz2.560
yz-0.377


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.192 -0.082 0.123
y -0.082 2.672 -0.025
z 0.123 -0.025 0.563


<r2> (average value of r2) Å2
<r2> 67.866
(<r2>)1/2 8.238