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

using model chemistry: B97D3/TZVP

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 B97D3/TZVP
 hartrees
Energy at 0K-245.098937
Energy at 298.15K 
HF Energy-245.098937
Nuclear repulsion energy122.816104
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 B97D3/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' 3723 3669 66.76      
2 A' 3708 3655 58.64      
3 A' 3571 3519 45.45      
4 A' 1784 1759 518.12      
5 A' 1590 1567 98.18      
6 A' 1383 1363 131.03      
7 A' 1202 1184 201.91      
8 A' 1051 1036 49.05      
9 A' 907 894 64.66      
10 A' 571 563 25.48      
11 A' 481 474 7.56      
12 A" 747 736 17.47      
13 A" 577 569 59.30      
14 A" 454 447 73.21      
15 A" 144i 141i 229.23      

Unscaled Zero Point Vibrational Energy (zpe) 10802.7 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 10647.2 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 B97D3/TZVP
ABC
0.37979 0.35963 0.18472

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.134 0.000
O2 -0.083 1.347 0.000
N3 1.153 -0.588 0.000
O4 -1.090 -0.707 0.000
H5 2.027 -0.090 0.000
H6 1.145 -1.594 0.000
H7 -1.864 -0.123 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21611.36021.37642.03932.07281.8811
O21.21612.29582.28772.55283.18722.3087
N31.36022.29582.24601.00561.00663.0524
O41.37642.28772.24603.17722.40410.9700
H52.03932.55281.00563.17721.74383.8907
H62.07283.18721.00662.40411.74383.3491
H71.88112.30873.05240.97003.89073.3491

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 118.314 C1 N3 H6 121.557
C1 O4 H7 105.266 O2 C1 N3 125.936
O2 C1 O4 123.752 N3 C1 O4 110.313
H5 N3 H6 120.130
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.248      
2 O -0.348      
3 N -0.387      
4 O -0.311      
5 H 0.255      
6 H 0.251      
7 H 0.292      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.922 -2.300 0.000 2.478
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.360 -2.334 0.000
y -2.334 -26.537 0.000
z 0.000 0.000 -24.129
Traceless
 xyz
x 9.973 -2.334 0.000
y -2.334 -6.792 0.000
z 0.000 0.000 -3.181
Polar
3z2-r2-6.362
x2-y211.177
xy-2.334
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.751 -0.345 0.000
y -0.345 4.722 0.000
z 0.000 0.000 2.568


<r2> (average value of r2) Å2
<r2> 65.106
(<r2>)1/2 8.069

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B97D3/TZVP
 hartrees
Energy at 0K-245.098955
Energy at 298.15K-245.103491
HF Energy-245.098955
Nuclear repulsion energy122.806120
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 B97D3/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 3724 3670 66.60      
2 A 3698 3645 54.46      
3 A 3564 3512 41.88      
4 A 1785 1759 510.54      
5 A 1593 1570 94.67      
6 A 1382 1362 130.83      
7 A 1204 1186 188.45      
8 A 1055 1040 61.78      
9 A 909 896 63.99      
10 A 747 736 20.21      
11 A 574 566 45.09      
12 A 567 559 45.53      
13 A 483 476 13.96      
14 A 446 440 62.22      
15 A 194 191 236.06      

Unscaled Zero Point Vibrational Energy (zpe) 10961.9 cm-1
Scaled (by 0.9856) Zero Point Vibrational Energy (zpe) 10804.0 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 B97D3/TZVP
ABC
0.37982 0.35936 0.18477

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/TZVP

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.036 0.129 -0.000
O2 -0.440 1.276 0.004
N3 1.270 -0.259 -0.033
O4 -0.861 -0.972 0.002
H5 1.970 0.454 0.086
H6 1.523 -1.225 0.098
H7 -1.763 -0.617 0.003

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21581.36241.37602.03392.06691.8814
O21.21582.29732.28702.54693.18012.3093
N31.36242.29732.24741.00631.00733.0544
O41.37602.28702.24743.17122.39900.9699
H52.03392.54691.00633.17121.73803.8847
H62.06693.18011.00732.39901.73803.3432
H71.88142.30933.05440.96993.88473.3432

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 117.537 C1 N3 H6 120.694
C1 O4 H7 105.333 O2 C1 N3 125.921
O2 C1 O4 123.761 N3 C1 O4 110.307
H5 N3 H6 119.335
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/TZVP Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.243      
2 O -0.346      
3 N -0.378      
4 O -0.310      
5 H 0.252      
6 H 0.247      
7 H 0.292      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.443 -1.950 0.382 2.456
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.090 0.912 0.776
y 0.912 -26.959 -0.209
z 0.776 -0.209 -24.094
Traceless
 xyz
x 10.437 0.912 0.776
y 0.912 -7.367 -0.209
z 0.776 -0.209 -3.070
Polar
3z2-r2-6.140
x2-y211.869
xy0.912
xz0.776
yz-0.209


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.929 -0.280 -0.005
y -0.280 4.564 0.005
z -0.005 0.005 2.583


<r2> (average value of r2) Å2
<r2> 65.111
(<r2>)1/2 8.069