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

using model chemistry: BLYP/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 BLYP/6-311G*
 hartrees
Energy at 0K-245.155537
Energy at 298.15K 
HF Energy-245.155537
Nuclear repulsion energy122.139262
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/6-311G*
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' 3659 3650 38.69      
2 A' 3626 3617 33.25      
3 A' 3528 3519 31.80      
4 A' 1775 1771 455.18      
5 A' 1601 1597 93.98      
6 A' 1379 1375 88.69      
7 A' 1206 1203 220.86      
8 A' 1047 1044 55.62      
9 A' 895 892 59.16      
10 A' 562 561 28.38      
11 A' 472 471 6.97      
12 A" 746 744 25.25      
13 A" 590 589 64.49      
14 A" 467 466 71.52      
15 A" 194i 194i 249.74      

Unscaled Zero Point Vibrational Energy (zpe) 10679.8 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 10653.1 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/6-311G*
ABC
0.37564 0.35568 0.18269

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

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.137 0.000
O2 -0.097 1.354 0.000
N3 1.164 -0.583 0.000
O4 -1.088 -0.721 0.000
H5 2.042 -0.081 0.000
H6 1.162 -1.595 0.000
H7 -1.871 -0.136 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22111.36841.38552.05332.08561.8906
O21.22112.31102.29952.57553.20652.3168
N31.36842.31102.25621.01111.01223.0674
O41.38552.29952.25623.19452.41390.9771
H52.05332.57551.01113.19451.75093.9129
H62.08563.20651.01222.41391.75093.3655
H71.89062.31683.06740.97713.91293.3655

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 118.523 C1 N3 H6 121.622
C1 O4 H7 104.989 O2 C1 N3 126.278
O2 C1 O4 123.699 N3 C1 O4 110.023
H5 N3 H6 119.855
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.492      
2 O -0.345      
3 N -0.719      
4 O -0.504      
5 H 0.347      
6 H 0.346      
7 H 0.383      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.940 -2.141 0.000 2.339
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.205 -2.298 0.000
y -2.298 -26.196 0.000
z 0.000 0.000 -24.007
Traceless
 xyz
x 9.897 -2.298 0.000
y -2.298 -6.590 0.000
z 0.000 0.000 -3.307
Polar
3z2-r2-6.614
x2-y210.991
xy-2.298
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.640 -0.324 0.000
y -0.324 4.275 0.000
z 0.000 0.000 1.996


<r2> (average value of r2) Å2
<r2> 65.549
(<r2>)1/2 8.096

Conformer 2 (C1)

Jump to S1C1
Energy calculated at BLYP/6-311G*
 hartrees
Energy at 0K-245.155618
Energy at 298.15K-245.160261
HF Energy-245.155618
Nuclear repulsion energy122.099823
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/6-311G*
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 3636 3627 32.83      
2 A 3627 3618 32.63      
3 A 3512 3503 25.91      
4 A 1776 1772 440.80      
5 A 1609 1605 87.67      
6 A 1377 1374 88.21      
7 A 1210 1207 192.23      
8 A 1054 1051 82.81      
9 A 896 894 57.98      
10 A 744 742 32.25      
11 A 582 581 80.64      
12 A 563 561 31.28      
13 A 482 481 25.39      
14 A 452 450 34.88      
15 A 279 278 263.51      

Unscaled Zero Point Vibrational Energy (zpe) 10899.5 cm-1
Scaled (by 0.9975) Zero Point Vibrational Energy (zpe) 10872.2 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 BLYP/6-311G*
ABC
0.37560 0.35494 0.18274

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

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.037 0.132 -0.001
O2 -0.459 1.277 0.005
N3 1.282 -0.248 -0.047
O4 -0.853 -0.987 0.003
H5 1.972 0.473 0.125
H6 1.537 -1.210 0.143
H7 -1.766 -0.639 0.004

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.22011.37341.38502.04222.07371.8926
O21.22012.31442.29852.56353.19172.3195
N31.37342.31442.25971.01251.01373.0729
O41.38502.29852.25973.18252.40430.9770
H52.04222.56351.01253.18251.73813.9018
H62.07373.19171.01372.40431.73813.3545
H71.89262.31953.07290.97703.90183.3545

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 116.921 C1 N3 H6 119.864
C1 O4 H7 105.196 O2 C1 N3 126.251
O2 C1 O4 123.719 N3 C1 O4 110.011
H5 N3 H6 118.141
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at BLYP/6-311G* Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.479      
2 O -0.341      
3 N -0.704      
4 O -0.500      
5 H 0.342      
6 H 0.341      
7 H 0.383      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.350 -1.765 0.576 2.296
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.107 0.976 1.152
y 0.976 -26.634 -0.297
z 1.152 -0.297 -23.938
Traceless
 xyz
x 10.179 0.976 1.152
y 0.976 -7.111 -0.297
z 1.152 -0.297 -3.068
Polar
3z2-r2-6.136
x2-y211.527
xy0.976
xz1.152
yz-0.297


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.782 -0.170 0.015
y -0.170 4.159 -0.001
z 0.015 -0.001 2.024


<r2> (average value of r2) Å2
<r2> 65.583
(<r2>)1/2 8.098