Jump to
S1C2
Energy calculated at M06-2X/6-31G(2df,p)
| hartrees |
Energy at 0K | -454.664539 |
Energy at 298.15K | -454.668288 |
HF Energy | -454.664539 |
Nuclear repulsion energy | 58.010003 |
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 M06-2X/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' |
3551 |
3382 |
11.71 |
|
|
|
2 |
A' |
2692 |
2564 |
12.19 |
|
|
|
3 |
A' |
1630 |
1553 |
11.81 |
|
|
|
4 |
A' |
1063 |
1013 |
9.47 |
|
|
|
5 |
A' |
905 |
862 |
36.09 |
|
|
|
6 |
A' |
669 |
637 |
93.16 |
|
|
|
7 |
A" |
3649 |
3475 |
28.31 |
|
|
|
8 |
A" |
1141 |
1087 |
1.39 |
|
|
|
9 |
A" |
415 |
395 |
45.41 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7857.7 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 7483.7 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.
Geometric Data calculated at M06-2X/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.015 |
1.099 |
0.000 |
S2 |
0.015 |
-0.612 |
0.000 |
H3 |
-1.317 |
-0.783 |
0.000 |
H4 |
0.488 |
1.444 |
0.825 |
H5 |
0.488 |
1.444 |
-0.825 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.7116 | 2.3064 | 1.0114 | 1.0114 |
S2 | 1.7116 | | 1.3433 | 2.2658 | 2.2658 | H3 | 2.3064 | 1.3433 | | 2.9836 | 2.9836 | H4 | 1.0114 | 2.2658 | 2.9836 | | 1.6496 | H5 | 1.0114 | 2.2658 | 2.9836 | 1.6496 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
97.315 |
|
S2 |
N1 |
H4 |
109.948 |
S2 |
N1 |
H5 |
109.948 |
|
H4 |
N1 |
H5 |
109.267 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.557 |
|
|
|
2 |
S |
-0.163 |
|
|
|
3 |
H |
0.159 |
|
|
|
4 |
H |
0.281 |
|
|
|
5 |
H |
0.281 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.497 |
1.014 |
0.000 |
1.129 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-18.870 |
3.451 |
0.000 |
y |
3.451 |
-18.701 |
0.000 |
z |
0.000 |
0.000 |
-20.068 |
|
Traceless |
| x | y | z |
x |
0.514 |
3.451 |
0.000 |
y |
3.451 |
0.768 |
0.000 |
z |
0.000 |
0.000 |
-1.282 |
|
Polar |
3z2-r2 | -2.565 |
x2-y2 | -0.170 |
xy | 3.451 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.441 |
0.461 |
0.000 |
y |
0.461 |
4.462 |
0.000 |
z |
0.000 |
0.000 |
3.198 |
<r2> (average value of r
2) Å
2
<r2> |
34.821 |
(<r2>)1/2 |
5.901 |
Jump to
S1C1
Energy calculated at M06-2X/6-31G(2df,p)
| hartrees |
Energy at 0K | -454.664204 |
Energy at 298.15K | -454.668009 |
HF Energy | -454.664204 |
Nuclear repulsion energy | 58.250385 |
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 M06-2X/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' |
3562 |
3393 |
6.13 |
|
|
|
2 |
A' |
2585 |
2461 |
36.72 |
|
|
|
3 |
A' |
1614 |
1537 |
12.81 |
|
|
|
4 |
A' |
1033 |
984 |
28.54 |
|
|
|
5 |
A' |
898 |
856 |
15.79 |
|
|
|
6 |
A' |
624 |
594 |
142.95 |
|
|
|
7 |
A" |
3669 |
3494 |
27.35 |
|
|
|
8 |
A" |
1116 |
1063 |
1.83 |
|
|
|
9 |
A" |
522 |
497 |
2.50 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 7811.7 cm
-1
Scaled (by 0.9524) Zero Point Vibrational Energy (zpe) 7439.8 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.
Geometric Data calculated at M06-2X/6-31G(2df,p)
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
0.083 |
1.089 |
0.000 |
S2 |
0.083 |
-0.605 |
0.000 |
H3 |
-1.236 |
-0.906 |
0.000 |
H4 |
-0.336 |
1.481 |
0.832 |
H5 |
-0.336 |
1.481 |
-0.832 |
Atom - Atom Distances (Å)
|
N1 |
S2 |
H3 |
H4 |
H5 |
N1 | | 1.6940 | 2.3917 | 1.0105 | 1.0105 |
S2 | 1.6940 | | 1.3529 | 2.2843 | 2.2843 | H3 | 2.3917 | 1.3529 | | 2.6830 | 2.6830 | H4 | 1.0105 | 2.2843 | 2.6830 | | 1.6636 | H5 | 1.0105 | 2.2843 | 2.6830 | 1.6636 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
S2 |
H3 |
102.861 |
|
S2 |
N1 |
H4 |
112.808 |
S2 |
N1 |
H5 |
112.808 |
|
H4 |
N1 |
H5 |
110.798 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at M06-2X/6-31G(2df,p)
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
N |
-0.546 |
|
|
|
2 |
S |
-0.143 |
|
|
|
3 |
H |
0.131 |
|
|
|
4 |
H |
0.279 |
|
|
|
5 |
H |
0.279 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
-2.009 |
1.134 |
0.000 |
2.307 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-19.709 |
-0.995 |
0.000 |
y |
-0.995 |
-18.021 |
0.000 |
z |
0.000 |
0.000 |
-19.992 |
|
Traceless |
| x | y | z |
x |
-0.702 |
-0.995 |
0.000 |
y |
-0.995 |
1.829 |
0.000 |
z |
0.000 |
0.000 |
-1.127 |
|
Polar |
3z2-r2 | -2.254 |
x2-y2 | -1.688 |
xy | -0.995 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
3.392 |
0.202 |
0.000 |
y |
0.202 |
4.433 |
0.000 |
z |
0.000 |
0.000 |
3.201 |
<r2> (average value of r
2) Å
2
<r2> |
34.678 |
(<r2>)1/2 |
5.889 |