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

using model chemistry: BLYP/6-31G(2df,p)

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 BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-245.103871
Energy at 298.15K 
HF Energy-245.103871
Nuclear repulsion energy122.259026
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 BLYP/6-31G(2df,p)
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' 3673 3653 47.77      
2 A' 3653 3633 46.39      
3 A' 3536 3517 38.97      
4 A' 1784 1775 385.01      
5 A' 1565 1556 91.41      
6 A' 1380 1372 89.63      
7 A' 1193 1186 188.55      
8 A' 1034 1029 41.89      
9 A' 903 899 47.75      
10 A' 557 554 27.89      
11 A' 467 465 6.57      
12 A" 742 738 18.04      
13 A" 582 579 51.09      
14 A" 463 460 55.61      
15 A" 259i 257i 194.31      

Unscaled Zero Point Vibrational Energy (zpe) 10636.6 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 10578.1 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 BLYP/6-31G(2df,p)
ABC
0.37560 0.35712 0.18306

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.137 0.000
O2 -0.072 1.355 0.000
N3 1.151 -0.603 0.000
O4 -1.099 -0.702 0.000
H5 2.036 -0.114 0.000
H6 1.132 -1.614 0.000
H7 -1.863 -0.096 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22071.36861.38272.05102.08471.8778
O21.22072.30902.30002.56923.20402.3056
N31.36862.30902.25241.01021.01123.0572
O41.38272.30002.25243.18902.40950.9762
H52.05102.56921.01023.18901.75103.8990
H62.08473.20401.01122.40951.75103.3580
H71.87782.30563.05720.97623.89903.3580

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 118.348 C1 N3 H6 121.605
C1 O4 H7 104.185 O2 C1 N3 126.088
O2 C1 O4 124.009 N3 C1 O4 109.903
H5 N3 H6 120.047
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.408      
2 O -0.356      
3 N -0.488      
4 O -0.353      
5 H 0.254      
6 H 0.251      
7 H 0.285      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.857 -2.184 0.000 2.346
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.313 -2.237 0.000
y -2.237 -25.321 0.000
z 0.000 0.000 -23.349
Traceless
 xyz
x 9.022 -2.237 0.000
y -2.237 -5.990 0.000
z 0.000 0.000 -3.032
Polar
3z2-r2-6.065
x2-y210.008
xy-2.237
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.733 -0.327 0.000
y -0.327 4.380 0.000
z 0.000 0.000 2.221


<r2> (average value of r2) Å2
<r2> 65.127
(<r2>)1/2 8.070

Conformer 2 (C1)

Jump to S1C1
Energy calculated at BLYP/6-31G(2df,p)
 hartrees
Energy at 0K-245.104095
Energy at 298.15K-245.108811
HF Energy-245.104095
Nuclear repulsion energy122.178354
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 BLYP/6-31G(2df,p)
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 3653 3633 47.85      
2 A 3632 3612 36.16      
3 A 3506 3487 28.52      
4 A 1785 1775 366.85      
5 A 1573 1565 77.91      
6 A 1377 1369 89.92      
7 A 1199 1192 152.16      
8 A 1046 1041 77.50      
9 A 906 901 45.14      
10 A 740 736 27.01      
11 A 571 568 68.51      
12 A 556 553 34.09      
13 A 482 479 19.03      
14 A 441 438 20.88      
15 A 360 358 221.09      

Unscaled Zero Point Vibrational Energy (zpe) 10912.4 cm-1
Scaled (by 0.9945) Zero Point Vibrational Energy (zpe) 10852.4 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 BLYP/6-31G(2df,p)
ABC
0.37555 0.35575 0.18309

See section I.F.4 to change rotational constant units
Geometric Data calculated at BLYP/6-31G(2df,p)

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.040 0.131 -0.001
O2 -0.464 1.274 0.007
N3 1.284 -0.242 -0.060
O4 -0.845 -0.992 0.003
H5 1.957 0.483 0.158
H6 1.533 -1.195 0.181
H7 -1.755 -0.638 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.21961.37691.38182.03412.06581.8797
O21.21962.31532.29832.55183.18112.3077
N31.37692.31532.25821.01311.01413.0655
O41.38182.29832.25823.17052.39370.9763
H52.03412.55181.01313.17051.73093.8809
H62.06583.18111.01412.39371.73093.3399
H71.87972.30773.06550.97633.88093.3399

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 115.831 C1 N3 H6 118.750
C1 O4 H7 104.399 O2 C1 N3 126.070
O2 C1 O4 124.013 N3 C1 O4 109.884
H5 N3 H6 117.274
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-31G(2df,p) Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.399      
2 O -0.350      
3 N -0.487      
4 O -0.350      
5 H 0.252      
6 H 0.249      
7 H 0.286      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.263 -1.775 0.635 2.269
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.355 1.047 1.276
y 1.047 -25.780 -0.322
z 1.276 -0.322 -23.248
Traceless
 xyz
x 9.159 1.047 1.276
y 1.047 -6.479 -0.322
z 1.276 -0.322 -2.680
Polar
3z2-r2-5.360
x2-y210.425
xy1.047
xz1.276
yz-0.322


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.883 -0.161 0.027
y -0.161 4.238 -0.007
z 0.027 -0.007 2.256


<r2> (average value of r2) Å2
<r2> 65.186
(<r2>)1/2 8.074