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

using model chemistry: B1B95/3-21G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes CS 1A'
1 2 no C1 1A

Conformer 1 (CS)

Jump to S1C2
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-243.685327
Energy at 298.15K-243.690305
HF Energy-243.685327
Nuclear repulsion energy122.465346
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 B1B95/3-21G
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' 3748 3586 61.96      
2 A' 3618 3461 13.45      
3 A' 3613 3457 86.52      
4 A' 1846 1766 375.52      
5 A' 1669 1597 109.45      
6 A' 1470 1407 125.42      
7 A' 1216 1163 181.61      
8 A' 1090 1043 62.80      
9 A' 940 900 58.86      
10 A' 570 546 36.29      
11 A' 479 458 9.97      
12 A" 790 755 132.49      
13 A" 601 575 84.80      
14 A" 544 521 329.97      
15 A" 483 462 65.89      

Unscaled Zero Point Vibrational Energy (zpe) 11338.6 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 10847.6 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 B1B95/3-21G
ABC
0.37535 0.36083 0.18397

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.141 0.000
O2 -0.200 1.350 0.000
N3 1.191 -0.498 0.000
O4 -1.017 -0.799 0.000
H5 2.040 0.043 0.000
H6 1.227 -1.505 0.000
H7 -1.871 -0.304 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22511.35171.38472.04222.05271.9226
O21.22512.31282.29862.59313.19112.3501
N31.35172.31282.22831.00641.00733.0679
O41.38472.29862.22833.17042.35210.9872
H52.04222.59311.00643.17041.74813.9257
H62.05273.19111.00732.35211.74813.3223
H71.92262.35013.06790.98723.92573.3223

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 119.275 C1 N3 H6 120.249
C1 O4 H7 107.115 O2 C1 N3 127.610
O2 C1 O4 123.352 N3 C1 O4 109.038
H5 N3 H6 120.476
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.857      
2 O -0.529      
3 N -0.805      
4 O -0.599      
5 H 0.344      
6 H 0.348      
7 H 0.384      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.034 -2.049 0.000 2.295
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.083 -1.390 0.000
y -1.390 -26.253 0.000
z 0.000 0.000 -23.174
Traceless
 xyz
x 10.631 -1.390 0.000
y -1.390 -7.625 0.000
z 0.000 0.000 -3.006
Polar
3z2-r2-6.012
x2-y212.170
xy-1.390
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.760 -0.301 0.000
y -0.301 3.476 0.000
z 0.000 0.000 0.995


<r2> (average value of r2) Å2
<r2> 64.802
(<r2>)1/2 8.050

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B1B95/3-21G
 hartrees
Energy at 0K-243.685322
Energy at 298.15K-243.690296
HF Energy-243.685322
Nuclear repulsion energy122.465344
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 B1B95/3-21G
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 3749 3587 61.81      
2 A 3618 3461 30.57      
3 A 3610 3454 69.35      
4 A 1847 1767 375.00      
5 A 1669 1596 109.75      
6 A 1470 1406 126.00      
7 A 1215 1162 180.33      
8 A 1090 1042 63.66      
9 A 941 900 58.86      
10 A 790 756 132.22      
11 A 601 575 97.87      
12 A 570 545 36.50      
13 A 541 517 311.17      
14 A 483 462 71.96      
15 A 478 457 10.14      

Unscaled Zero Point Vibrational Energy (zpe) 11334.8 cm-1
Scaled (by 0.9567) Zero Point Vibrational Energy (zpe) 10844.0 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 B1B95/3-21G
ABC
0.37526 0.36090 0.18397

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/3-21G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.034 0.137 -0.000
O2 -0.518 1.262 0.000
N3 1.276 -0.198 -0.000
O4 -0.796 -1.020 0.000
H5 1.970 0.531 0.001
H6 1.552 -1.166 0.001
H7 -1.743 -0.744 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22491.35181.38482.04192.05301.9229
O21.22492.31262.29872.59243.19112.3508
N31.35182.31262.22841.00651.00733.0680
O41.38482.29872.22843.17042.35250.9871
H52.04192.59241.00653.17041.74813.9257
H62.05303.19111.00732.35251.74813.3227
H71.92292.35083.06800.98713.92573.3227

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 119.244 C1 N3 H6 120.279
C1 O4 H7 107.137 O2 C1 N3 127.595
O2 C1 O4 123.374 N3 C1 O4 109.031
H5 N3 H6 120.478
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/3-21G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.857      
2 O -0.529      
3 N -0.805      
4 O -0.599      
5 H 0.344      
6 H 0.348      
7 H 0.384      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.493 -1.741 0.003 2.293
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.135 1.603 0.006
y 1.603 -26.200 -0.002
z 0.006 -0.002 -23.174
Traceless
 xyz
x 10.551 1.603 0.006
y 1.603 -7.545 -0.002
z 0.006 -0.002 -3.006
Polar
3z2-r2-6.013
x2-y212.064
xy1.603
xz0.006
yz-0.002


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.884 -0.199 0.000
y -0.199 3.353 0.000
z 0.000 0.000 0.995


<r2> (average value of r2) Å2
<r2> 64.802
(<r2>)1/2 8.050