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

using model chemistry: B97D3/6-311+G(3df,2p)

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 B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-245.101383
Energy at 298.15K 
HF Energy-245.101383
Nuclear repulsion energy123.027706
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 B97D3/6-311+G(3df,2p)
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' 3736 3687 68.88      
2 A' 3709 3660 57.01      
3 A' 3571 3525 41.53      
4 A' 1778 1754 521.82      
5 A' 1583 1562 93.52      
6 A' 1379 1361 120.76      
7 A' 1200 1184 196.28      
8 A' 1048 1034 49.47      
9 A' 913 901 60.03      
10 A' 570 563 26.57      
11 A' 479 473 7.11      
12 A" 757 747 15.98      
13 A" 576 568 49.32      
14 A" 463 457 64.35      
15 A" 162i 160i 195.04      

Unscaled Zero Point Vibrational Energy (zpe) 10799.2 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 10658.8 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 B97D3/6-311+G(3df,2p)
ABC
0.38208 0.36002 0.18536

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.132 0.000
O2 -0.074 1.344 0.000
N3 1.149 -0.595 0.000
O4 -1.093 -0.697 0.000
H5 2.025 -0.103 0.000
H6 1.135 -1.601 0.000
H7 -1.859 -0.104 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21421.35941.37202.03812.07151.8744
O21.21422.29242.28102.54913.18342.2989
N31.35942.29242.24431.00481.00583.0477
O41.37202.28102.24433.17402.40490.9682
H52.03812.54911.00483.17401.74213.8839
H62.07153.18341.00582.40491.74213.3475
H71.87442.29893.04770.96823.88393.3475

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 118.081 C1 N3 H6 121.342
C1 O4 H7 106.373 O2 C1 N3 125.314
O2 C1 O4 124.047 N3 C1 O4 110.639
H5 N3 H6 120.577
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.320      
2 O -0.737      
3 N -0.680      
4 O -0.510      
5 H 0.190      
6 H 0.188      
7 H 0.230      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.924 -2.347 0.000 2.522
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.747 -2.305 0.000
y -2.305 -26.534 0.000
z 0.000 0.000 -24.304
Traceless
 xyz
x 9.672 -2.305 0.000
y -2.305 -6.509 0.000
z 0.000 0.000 -3.164
Polar
3z2-r2-6.327
x2-y210.787
xy-2.305
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.450 -0.317 0.000
y -0.317 5.329 0.000
z 0.000 0.000 3.398


<r2> (average value of r2) Å2
<r2> 65.050
(<r2>)1/2 8.065

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B97D3/6-311+G(3df,2p)
 hartrees
Energy at 0K-245.101416
Energy at 298.15K-245.105949
HF Energy-245.101416
Nuclear repulsion energy123.013927
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 B97D3/6-311+G(3df,2p)
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 3737 3689 68.88      
2 A 3698 3650 53.82      
3 A 3563 3517 37.61      
4 A 1778 1755 513.56      
5 A 1585 1564 89.56      
6 A 1378 1360 120.45      
7 A 1202 1186 184.37      
8 A 1052 1039 61.47      
9 A 914 902 59.36      
10 A 756 746 18.69      
11 A 575 567 46.87      
12 A 567 560 39.86      
13 A 483 477 17.11      
14 A 458 452 44.10      
15 A 183 181 204.38      

Unscaled Zero Point Vibrational Energy (zpe) 10964.2 cm-1
Scaled (by 0.987) Zero Point Vibrational Energy (zpe) 10821.6 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 B97D3/6-311+G(3df,2p)
ABC
0.38206 0.35973 0.18541

See section I.F.4 to change rotational constant units
Geometric Data calculated at B97D3/6-311+G(3df,2p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.037 0.127 -0.001
O2 -0.443 1.271 0.004
N3 1.270 -0.255 -0.034
O4 -0.858 -0.972 0.002
H5 1.966 0.461 0.090
H6 1.527 -1.219 0.102
H7 -1.758 -0.615 0.003

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21381.36181.37162.03232.06521.8747
O21.21382.29412.28052.54293.17582.2996
N31.36182.29412.24581.00561.00663.0499
O41.37162.28052.24583.16752.39930.9681
H52.03232.54291.00563.16751.73593.8774
H62.06523.17581.00662.39931.73593.3411
H71.87472.29963.04990.96813.87743.3411

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 117.662 C1 N3 H6 120.882
C1 O4 H7 106.381 O2 C1 N3 125.308
O2 C1 O4 124.036 N3 C1 O4 110.639
H5 N3 H6 119.117
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B97D3/6-311+G(3df,2p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 1.318      
2 O -0.735      
3 N -0.682      
4 O -0.512      
5 H 0.191      
6 H 0.190      
7 H 0.230      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.475 -1.979 0.365 2.495
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.487 0.949 0.754
y 0.949 -26.949 -0.202
z 0.754 -0.202 -24.262
Traceless
 xyz
x 10.118 0.949 0.754
y 0.949 -7.075 -0.202
z 0.754 -0.202 -3.044
Polar
3z2-r2-6.088
x2-y211.462
xy0.949
xz0.754
yz-0.202


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 5.609 -0.230 -0.021
y -0.230 5.184 0.008
z -0.021 0.008 3.404


<r2> (average value of r2) Å2
<r2> 65.055
(<r2>)1/2 8.066