return to home page Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
You are here: Calculated > Energy > Optimized > Energy

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

using model chemistry: B1B95/cc-pVDZ

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 B1B95/cc-pVDZ
 hartrees
Energy at 0K-245.073948
Energy at 298.15K 
HF Energy-245.073948
Nuclear repulsion energy123.883679
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/cc-pVDZ
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' 3821 3673 91.78      
2 A' 3805 3658 73.75      
3 A' 3655 3513 58.74      
4 A' 1897 1824 500.33      
5 A' 1596 1534 191.81      
6 A' 1455 1399 101.40      
7 A' 1241 1193 191.95      
8 A' 1076 1034 24.14      
9 A' 983 945 34.65      
10 A' 587 564 38.11      
11 A' 483 465 6.16      
12 A" 795 764 30.16      
13 A" 598 575 58.26      
14 A" 491 472 59.84      
15 A" 236i 227i 213.12      

Unscaled Zero Point Vibrational Energy (zpe) 11123.7 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 10692.1 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 B1B95/cc-pVDZ
ABC
0.38932 0.36438 0.18822

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVDZ

Point Group is Cs

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.000 0.128 0.000
O2 -0.059 1.336 0.000
N3 1.133 -0.610 0.000
O4 -1.091 -0.672 0.000
H5 2.015 -0.128 0.000
H6 1.098 -1.616 0.000
H7 -1.841 -0.060 0.000

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20901.35231.35362.03172.06161.8505
O21.20902.28202.25822.53893.17082.2640
N31.35232.28202.22501.00591.00643.0240
O41.35362.25822.22503.15422.38470.9674
H52.03172.53891.00593.15421.74783.8569
H62.06163.17081.00642.38471.74783.3257
H71.85052.26403.02400.96743.85693.3257

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 118.242 C1 N3 H6 121.168
C1 O4 H7 104.509 O2 C1 N3 125.898
O2 C1 O4 123.476 N3 C1 O4 110.626
H5 N3 H6 120.590
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.235      
2 O -0.303      
3 N -0.130      
4 O -0.211      
5 H 0.122      
6 H 0.118      
7 H 0.169      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  0.809 -2.309 0.000 2.447
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.068 -2.449 0.000
y -2.449 -25.298 0.000
z 0.000 0.000 -23.201
Traceless
 xyz
x 9.182 -2.449 0.000
y -2.449 -6.164 0.000
z 0.000 0.000 -3.018
Polar
3z2-r2-6.036
x2-y210.231
xy-2.449
xz0.000
yz0.000


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.099 -0.317 0.000
y -0.317 3.934 0.000
z 0.000 0.000 1.792


<r2> (average value of r2) Å2
<r2> 63.662
(<r2>)1/2 7.979

Conformer 2 (C1)

Jump to S1C1
Energy calculated at B1B95/cc-pVDZ
 hartrees
Energy at 0K-245.074118
Energy at 298.15K-245.078931
HF Energy-245.074118
Nuclear repulsion energy123.844365
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/cc-pVDZ
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 3823 3674 90.88      
2 A 3771 3625 61.27      
3 A 3632 3492 46.99      
4 A 1899 1825 481.34      
5 A 1603 1541 160.54      
6 A 1457 1400 118.45      
7 A 1245 1197 168.05      
8 A 1090 1048 50.23      
9 A 987 948 32.51      
10 A 794 763 41.27      
11 A 593 570 59.12      
12 A 580 557 62.09      
13 A 500 481 20.13      
14 A 463 445 18.74      
15 A 336 323 239.75      

Unscaled Zero Point Vibrational Energy (zpe) 11385.3 cm-1
Scaled (by 0.9612) Zero Point Vibrational Energy (zpe) 10943.6 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/cc-pVDZ
ABC
0.38913 0.36366 0.18836

See section I.F.4 to change rotational constant units
Geometric Data calculated at B1B95/cc-pVDZ

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 -0.041 0.122 -0.003
O2 -0.481 1.247 0.007
N3 1.273 -0.219 -0.056
O4 -0.819 -0.985 0.003
H5 1.929 0.518 0.148
H6 1.538 -1.164 0.177
H7 -1.725 -0.647 0.007

Atom - Atom Distances (Å)
  C1 O2 N3 O4 H5 H6 H7
C11.20811.35841.35292.01552.04391.8513
O21.20812.28672.25722.52223.14892.2654
N31.35842.28672.22861.00801.00863.0292
O41.35292.25722.22863.13602.37010.9674
H52.01552.52221.00803.13601.72723.8384
H62.04393.14891.00862.37011.72723.3083
H71.85132.26543.02920.96743.83843.3083

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 116.011 C1 N3 H6 118.676
C1 O4 H7 104.627 O2 C1 N3 125.895
O2 C1 O4 123.516 N3 C1 O4 110.567
H5 N3 H6 117.839
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B1B95/cc-pVDZ Charges (e)
Number Element Mulliken CHELPG AIM ESP
1 C 0.232      
2 O -0.299      
3 N -0.134      
4 O -0.209      
5 H 0.122      
6 H 0.118      
7 H 0.169      


Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section VII.A.3)
  x y z Total
  1.330 -1.870 0.640 2.382
CHELPG        
AIM        
ESP        


Electric Quadrupole moment
Quadrupole components in D Å
Primitive
 xyz
x -15.025 1.232 1.248
y 1.232 -25.798 -0.313
z 1.248 -0.313 -23.104
Traceless
 xyz
x 9.426 1.232 1.248
y 1.232 -6.733 -0.313
z 1.248 -0.313 -2.693
Polar
3z2-r2-5.385
x2-y210.773
xy1.232
xz1.248
yz-0.313


Polarizabilities
Components of the polarizability tensor.
Units are Å3 (Angstrom cubed)
Change units.
  x y z
x 4.270 -0.194 0.023
y -0.194 3.775 -0.005
z 0.023 -0.005 1.828


<r2> (average value of r2) Å2
<r2> 63.682
(<r2>)1/2 7.980