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

using model chemistry: HSEh1PBE/STO-3G

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 HSEh1PBE/STO-3G
 hartrees
Energy at 0K-241.584479
Energy at 298.15K 
HF Energy-241.584479
Nuclear repulsion energy119.114857
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 HSEh1PBE/STO-3G
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' 4013 3544 19.11      
2 A' 3818 3372 11.44      
3 A' 3789 3346 47.42      
4 A' 1976 1745 145.82      
5 A' 1703 1504 53.88      
6 A' 1520 1342 42.99      
7 A' 1334 1178 201.73      
8 A' 1074 949 12.12      
9 A' 959 847 7.22      
10 A' 515 455 19.63      
11 A' 435 384 6.98      
12 A" 659 582 14.68      
13 A" 561 496 68.26      
14 A" 447 395 16.91      
15 A" 441i 390i 285.15      

Unscaled Zero Point Vibrational Energy (zpe) 11181.7 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 9874.6 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 HSEh1PBE/STO-3G
ABC
0.35602 0.33951 0.17379

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.155 0.000
O2 -0.095 1.398 0.000
N3 1.181 -0.614 0.000
O4 -1.108 -0.742 0.000
H5 2.101 -0.150 0.000
H6 1.146 -1.644 0.000
H7 -1.888 -0.085 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.24671.40951.42592.12262.13291.9027
O21.24672.38272.36792.68653.28552.3262
N31.40952.38272.29331.02981.03083.1141
O41.42592.36792.29333.26322.42791.0194
H52.12262.68651.02983.26321.77333.9887
H62.13293.28551.03082.42791.77333.4106
H71.90272.32623.11411.01943.98873.4106

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 120.156 C1 N3 H6 121.084
C1 O4 H7 100.858 O2 C1 N3 127.434
O2 C1 O4 124.609 N3 C1 O4 107.957
H5 N3 H6 118.760
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.272      
2 O -0.258      
3 N -0.403      
4 O -0.242      
5 H 0.214      
6 H 0.214      
7 H 0.202      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.681 -1.481 0.000 1.630
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -14.712 -2.009 0.000
y -2.009 -22.811 0.000
z 0.000 0.000 -21.048
Traceless
 xyz
x 7.218 -2.009 0.000
y -2.009 -4.932 0.000
z 0.000 0.000 -2.286
Polar
3z2-r2-4.572
x2-y28.100
xy-2.009
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.021 -0.305 0.000
y -0.305 2.759 0.000
z 0.000 0.000 0.396


<r2> (average value of r2) Å2
<r2> 66.708
(<r2>)1/2 8.168

Conformer 2 (C1)

Jump to S1C1
Energy calculated at HSEh1PBE/STO-3G
 hartrees
Energy at 0K-241.587089
Energy at 298.15K-241.591571
HF Energy-241.587089
Nuclear repulsion energy118.695918
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 HSEh1PBE/STO-3G
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 3868 3415 2.19      
2 A 3815 3369 9.11      
3 A 3663 3235 9.55      
4 A 1966 1736 112.06      
5 A 1771 1564 23.17      
6 A 1521 1343 44.87      
7 A 1352 1194 103.09      
8 A 1153 1018 65.76      
9 A 962 849 11.97      
10 A 678 599 141.72      
11 A 592 523 151.77      
12 A 564 498 87.56      
13 A 513 453 21.38      
14 A 456 403 0.45      
15 A 338 298 39.16      

Unscaled Zero Point Vibrational Energy (zpe) 11605.3 cm-1
Scaled (by 0.8831) Zero Point Vibrational Energy (zpe) 10248.6 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 HSEh1PBE/STO-3G
ABC
0.35545 0.33383 0.17341

See section I.F.4 to change rotational constant units
Geometric Data calculated at HSEh1PBE/STO-3G

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.060 0.142 0.001
O2 -0.599 1.265 0.010
N3 1.352 -0.146 -0.112
O4 -0.762 -1.092 0.006
H5 1.923 0.618 0.313
H6 1.591 -1.059 0.338
H7 -1.730 -0.771 0.001

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.24541.44481.42012.06242.06901.9041
O21.24542.41052.36242.62083.20982.3295
N31.44482.41052.31851.04461.04523.1465
O41.42012.36242.31853.19802.37631.0198
H52.06242.62081.04463.19801.71013.9207
H62.06903.20981.04522.37631.71013.3503
H71.90412.32953.14651.01983.92073.3503

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 110.866 C1 N3 H6 111.376
C1 O4 H7 101.327 O2 C1 N3 127.124
O2 C1 O4 124.695 N3 C1 O4 108.044
H5 N3 H6 109.833
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at HSEh1PBE/STO-3G Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.261      
2 O -0.244      
3 N -0.382      
4 O -0.236      
5 H 0.197      
6 H 0.197      
7 H 0.206      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.466 -0.975 1.350 1.729
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -16.053 1.511 2.450
y 1.511 -23.337 -0.356
z 2.450 -0.356 -20.788
Traceless
 xyz
x 6.010 1.511 2.450
y 1.511 -4.916 -0.356
z 2.450 -0.356 -1.094
Polar
3z2-r2-2.187
x2-y27.284
xy1.511
xz2.450
yz-0.356


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 3.160 -0.098 0.103
y -0.098 2.617 -0.019
z 0.103 -0.019 0.534


<r2> (average value of r2) Å2
<r2> 67.081
(<r2>)1/2 8.190