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

using model chemistry: HF/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 HF/6-311G*
 hartrees
Energy at 0K-243.884457
Energy at 298.15K 
HF Energy-243.884457
Nuclear repulsion energy125.561022
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 HF/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' 4158 3761 105.88      
2 A' 4016 3632 70.52      
3 A' 3879 3509 60.58      
4 A' 2002 1811 739.62      
5 A' 1799 1627 147.69      
6 A' 1571 1421 186.16      
7 A' 1376 1244 251.79      
8 A' 1194 1080 54.61      
9 A' 1059 958 21.84      
10 A' 650 588 49.54      
11 A' 534 483 6.47      
12 A" 889 804 78.85      
13 A" 639 578 84.49      
14 A" 549 496 81.25      
15 A" 144i 130i 310.76      

Unscaled Zero Point Vibrational Energy (zpe) 12086.0 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 10930.5 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 HF/6-311G*
ABC
0.40371 0.36963 0.19296

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.128 0.000
O2 -0.044 1.314 0.000
N3 1.119 -0.617 0.000
O4 -1.088 -0.640 0.000
H5 1.994 -0.157 0.000
H6 1.077 -1.605 0.000
H7 -1.844 -0.078 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.18781.34391.33172.01442.03961.8552
O21.18782.25462.21602.51423.12702.2751
N31.34392.25462.20700.98880.98873.0113
O41.33172.21602.20703.11992.36980.9422
H52.01442.51420.98883.11991.71403.8388
H62.03963.12700.98872.36981.71403.2956
H71.85522.27513.01130.94223.83883.2956

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 118.646 C1 N3 H6 121.192
C1 O4 H7 108.119 O2 C1 N3 125.778
O2 C1 O4 123.073 N3 C1 O4 111.149
H5 N3 H6 120.162
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.785      
2 O -0.505      
3 N -0.883      
4 O -0.635      
5 H 0.394      
6 H 0.392      
7 H 0.450      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.634 -2.453 0.000 2.533
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.999 -2.662 0.000
y -2.662 -26.508 0.000
z 0.000 0.000 -23.708
Traceless
 xyz
x 10.109 -2.662 0.000
y -2.662 -7.154 0.000
z 0.000 0.000 -2.954
Polar
3z2-r2-5.909
x2-y211.509
xy-2.662
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.521 -0.262 0.000
y -0.262 3.622 0.000
z 0.000 0.000 1.849


<r2> (average value of r2) Å2
<r2> 62.831
(<r2>)1/2 7.927

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HF/6-311G*
 hartrees
Energy at 0K-243.884479
Energy at 298.15K-243.889343
HF Energy-243.884479
Nuclear repulsion energy125.540990
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 HF/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 4158 3760 105.93      
2 A 4005 3622 64.71      
3 A 3873 3502 56.16      
4 A 2004 1813 727.57      
5 A 1804 1631 141.55      
6 A 1571 1420 185.89      
7 A 1378 1246 238.70      
8 A 1200 1086 66.16      
9 A 1059 957 21.47      
10 A 889 804 85.27      
11 A 651 589 55.36      
12 A 633 572 92.54      
13 A 551 499 55.34      
14 A 528 477 19.08      
15 A 213 192 316.32      

Unscaled Zero Point Vibrational Energy (zpe) 12257.1 cm-1
Scaled (by 0.9044) Zero Point Vibrational Energy (zpe) 11085.3 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 HF/6-311G*
ABC
0.40365 0.36927 0.19298

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.121 -0.002
O2 -0.456 1.233 0.004
N3 1.258 -0.233 -0.032
O4 -0.830 -0.951 0.002
H5 1.934 0.480 0.086
H6 1.522 -1.177 0.100
H7 -1.725 -0.656 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.18741.34641.33132.00892.03411.8552
O21.18742.25622.21562.50763.11982.2756
N31.34642.25622.20880.98940.98943.0135
O41.33132.21562.20883.11382.36550.9423
H52.00892.50760.98943.11381.70753.8324
H62.03413.11980.98942.36551.70753.2905
H71.85522.27563.01350.94233.83243.2905

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 117.826 C1 N3 H6 120.345
C1 O4 H7 108.152 O2 C1 N3 125.744
O2 C1 O4 123.104 N3 C1 O4 111.146
H5 N3 H6 119.285
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HF/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.778      
2 O -0.502      
3 N -0.873      
4 O -0.632      
5 H 0.390      
6 H 0.388      
7 H 0.450      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.303 -2.101 0.451 2.513
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.715 1.349 0.883
y 1.349 -26.979 -0.229
z 0.883 -0.229 -23.669
Traceless
 xyz
x 10.609 1.349 0.883
y 1.349 -7.787 -0.229
z 0.883 -0.229 -2.822
Polar
3z2-r2-5.644
x2-y212.264
xy1.349
xz0.883
yz-0.229


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.686 -0.235 0.008
y -0.235 3.473 0.001
z 0.008 0.001 1.859


<r2> (average value of r2) Å2
<r2> 62.851
(<r2>)1/2 7.928