Jump to
S1C2
Energy calculated at B3LYPultrafine/6-31G*
| hartrees |
Energy at 0K | -113.103299 |
Energy at 298.15K | -113.108831 |
HF Energy | -113.103299 |
Counterpoise corrected energy | -113.101392 |
CP Energy at 298.15K | -113.106744 |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 40.509824 |
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 B3LYPultrafine/6-31G*
Mode Number |
Symmetry |
Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P |
Dep U |
1 |
Ag |
3560 |
3410 |
0.00 |
|
|
|
2 |
Ag |
3430 |
3286 |
0.00 |
|
|
|
3 |
Ag |
1734 |
1661 |
0.00 |
|
|
|
4 |
Ag |
1172 |
1123 |
0.00 |
|
|
|
5 |
Ag |
498 |
477 |
0.00 |
|
|
|
6 |
Ag |
158 |
151 |
0.00 |
|
|
|
7 |
Au |
3569 |
3419 |
0.42 |
|
|
|
8 |
Au |
1750 |
1676 |
29.62 |
|
|
|
9 |
Au |
265 |
254 |
120.92 |
|
|
|
10 |
Au |
111 |
107 |
31.34 |
|
|
|
11 |
Bg |
3569 |
3419 |
0.00 |
|
|
|
12 |
Bg |
1737 |
1664 |
0.00 |
|
|
|
13 |
Bg |
145 |
139 |
0.00 |
|
|
|
14 |
Bu |
3559 |
3409 |
20.95 |
|
|
|
15 |
Bu |
3432 |
3288 |
28.09 |
|
|
|
16 |
Bu |
1706 |
1634 |
15.39 |
|
|
|
17 |
Bu |
1144 |
1096 |
346.03 |
|
|
|
18 |
Bu |
102 |
97 |
325.45 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15819.7 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 15155.2 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.
Geometric Data calculated at B3LYPultrafine/6-31G*
Point Group is C2h
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.666 |
0.776 |
0.000 |
N2 |
0.000 |
1.550 |
0.000 |
N3 |
0.000 |
-1.550 |
0.000 |
H4 |
0.223 |
2.122 |
0.814 |
H5 |
0.223 |
2.122 |
-0.814 |
H6 |
-0.666 |
-0.776 |
0.000 |
H7 |
-0.223 |
-2.122 |
-0.814 |
H8 |
-0.223 |
-2.122 |
0.814 |
Atom - Atom Distances (Å)
|
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H1 | | 1.0207 | 2.4198 | 1.6337 | 1.6337 | 2.0450 | 3.1388 | 3.1388 |
N2 | 1.0207 | | 3.1004 | 1.0194 | 1.0194 | 2.4198 | 3.7679 | 3.7679 | N3 | 2.4198 | 3.1004 | | 3.7679 | 3.7679 | 1.0207 | 1.0194 | 1.0194 | H4 | 1.6337 | 1.0194 | 3.7679 | | 1.6278 | 3.1388 | 4.5673 | 4.2673 | H5 | 1.6337 | 1.0194 | 3.7679 | 1.6278 | | 3.1388 | 4.2673 | 4.5673 | H6 | 2.0450 | 2.4198 | 1.0207 | 3.1388 | 3.1388 | | 1.6337 | 1.6337 | H7 | 3.1388 | 3.7679 | 1.0194 | 4.5673 | 4.2673 | 1.6337 | | 1.6278 | H8 | 3.1388 | 3.7679 | 1.0194 | 4.2673 | 4.5673 | 1.6337 | 1.6278 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
N2 |
H4 |
106.416 |
|
H1 |
N2 |
H5 |
106.416 |
H1 |
H3 |
N6 |
56.657 |
|
H1 |
H3 |
H7 |
126.832 |
H1 |
H3 |
H8 |
126.832 |
|
N2 |
H1 |
H3 |
123.343 |
H4 |
N2 |
H5 |
105.960 |
|
N6 |
H3 |
H7 |
106.416 |
N6 |
H3 |
H8 |
106.416 |
|
H7 |
H3 |
H8 |
105.960 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.327 |
|
|
|
2 |
N |
-0.917 |
|
|
|
3 |
N |
-0.917 |
|
|
|
4 |
H |
0.295 |
|
|
|
5 |
H |
0.295 |
|
|
|
6 |
H |
0.327 |
|
|
|
7 |
H |
0.295 |
|
|
|
8 |
H |
0.295 |
|
|
|
Electric dipole moments
Electric dipole components in Debye
(What's a Debye? See section
VII.A.3)
|
x |
y |
z |
Total |
|
0.000 |
0.000 |
0.000 |
0.000 |
CHELPG |
|
|
|
|
AIM |
|
|
|
|
ESP |
|
|
|
|
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.294 |
4.395 |
0.000 |
y |
4.395 |
-9.191 |
0.000 |
z |
0.000 |
0.000 |
-12.334 |
|
Traceless |
| x | y | z |
x |
-5.531 |
4.395 |
0.000 |
y |
4.395 |
5.123 |
0.000 |
z |
0.000 |
0.000 |
0.408 |
|
Polar |
3z2-r2 | 0.816 |
x2-y2 | -7.103 |
xy | 4.395 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.790 |
-0.022 |
0.000 |
y |
-0.022 |
3.498 |
0.000 |
z |
0.000 |
0.000 |
2.774 |
<r2> (average value of r
2) Å
2
<r2> |
64.468 |
(<r2>)1/2 |
8.029 |
Jump to
S1C1
Energy calculated at B3LYPultrafine/6-31G*
| hartrees |
Energy at 0K | -113.103299 |
Energy at 298.15K | -113.108828 |
HF Energy | -113.103299 |
Counterpoise corrected energy | -113.101392 |
CP Energy at 298.15K | -113.106744 |
Counterpoise optimized geometry corrected energy | |
CP opt. Energy at 298.15K | |
Nuclear repulsion energy | 40.509984 |
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 B3LYPultrafine/6-31G*
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' |
3560 |
3410 |
0.03 |
|
|
|
2 |
A' |
3559 |
3409 |
20.81 |
|
|
|
3 |
A' |
3432 |
3288 |
28.17 |
|
|
|
4 |
A' |
3430 |
3286 |
0.00 |
|
|
|
5 |
A' |
1734 |
1661 |
0.00 |
|
|
|
6 |
A' |
1706 |
1634 |
15.40 |
|
|
|
7 |
A' |
1172 |
1123 |
0.00 |
|
|
|
8 |
A' |
1144 |
1096 |
346.13 |
|
|
|
9 |
A' |
497 |
477 |
0.00 |
|
|
|
10 |
A' |
158 |
151 |
0.00 |
|
|
|
11 |
A' |
102 |
97 |
325.42 |
|
|
|
12 |
A" |
3570 |
3420 |
0.42 |
|
|
|
13 |
A" |
3569 |
3419 |
0.00 |
|
|
|
14 |
A" |
1750 |
1676 |
29.63 |
|
|
|
15 |
A" |
1737 |
1665 |
0.00 |
|
|
|
16 |
A" |
265 |
254 |
120.65 |
|
|
|
17 |
A" |
145 |
139 |
0.00 |
|
|
|
18 |
A" |
110 |
106 |
31.58 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15818.9 cm
-1
Scaled (by 0.958) Zero Point Vibrational Energy (zpe) 15154.5 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 B3LYPultrafine/6-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
H1 |
0.168 |
0.685 |
0.000 |
N2 |
-0.028 |
1.680 |
0.000 |
N3 |
-0.028 |
-1.588 |
0.000 |
H4 |
0.357 |
2.119 |
0.822 |
H5 |
0.357 |
2.119 |
-0.822 |
H6 |
-1.026 |
-1.434 |
0.000 |
H7 |
0.268 |
-2.068 |
-0.837 |
H8 |
0.268 |
-2.068 |
0.837 |
Atom - Atom Distances (Å)
|
H1 |
N2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H1 | | 1.0141 | 2.2812 | 1.6631 | 1.6631 | 2.4319 | 2.8795 | 2.8795 |
N2 | 1.0141 | | 3.2679 | 1.0078 | 1.0078 | 3.2699 | 3.8520 | 3.8520 | N3 | 2.2812 | 3.2679 | | 3.8158 | 3.8158 | 1.0098 | 1.0094 | 1.0094 | H4 | 1.6631 | 1.0078 | 3.8158 | | 1.6433 | 3.8997 | 4.5043 | 4.1878 | H5 | 1.6631 | 1.0078 | 3.8158 | 1.6433 | | 3.8997 | 4.1878 | 4.5043 | H6 | 2.4319 | 3.2699 | 1.0098 | 3.8997 | 3.8997 | | 1.6663 | 1.6663 | H7 | 2.8795 | 3.8520 | 1.0094 | 4.5043 | 4.1878 | 1.6663 | | 1.6742 | H8 | 2.8795 | 3.8520 | 1.0094 | 4.1878 | 4.5043 | 1.6663 | 1.6742 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
H1 |
N2 |
H4 |
110.682 |
|
H1 |
N2 |
H5 |
110.682 |
H1 |
H3 |
N6 |
86.146 |
|
H1 |
H3 |
H7 |
116.688 |
H1 |
H3 |
H8 |
116.688 |
|
N2 |
H1 |
H3 |
163.967 |
H4 |
N2 |
H5 |
109.226 |
|
N6 |
H3 |
H7 |
111.218 |
N6 |
H3 |
H8 |
111.218 |
|
H7 |
H3 |
H8 |
112.054 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Charges from optimized geometry at B3LYPultrafine/6-31G*
Charges (e)
Number |
Element |
Mulliken |
CHELPG |
AIM |
ESP |
1 |
H |
0.327 |
|
|
|
2 |
N |
-0.917 |
|
|
|
3 |
N |
-0.917 |
|
|
|
4 |
H |
0.295 |
|
|
|
5 |
H |
0.295 |
|
|
|
6 |
H |
0.327 |
|
|
|
7 |
H |
0.295 |
|
|
|
8 |
H |
0.295 |
|
|
|
Electric dipole moments
Electric Quadrupole moment
Quadrupole components in D Å
Primitive |
| x | y | z |
x |
-16.293 |
4.394 |
0.000 |
y |
4.394 |
-9.191 |
0.000 |
z |
0.000 |
0.000 |
-12.333 |
|
Traceless |
| x | y | z |
x |
-5.531 |
4.394 |
0.000 |
y |
4.394 |
5.123 |
0.000 |
z |
0.000 |
0.000 |
0.409 |
|
Polar |
3z2-r2 | 0.817 |
x2-y2 | -7.103 |
xy | 4.394 |
xz | 0.000 |
yz | 0.000 |
|
Polarizabilities
Components of the polarizability tensor.
Units are
Å
3 (Angstrom cubed)
Change units.
|
x |
y |
z |
x |
1.791 |
-0.022 |
0.000 |
y |
-0.022 |
3.498 |
0.000 |
z |
0.000 |
0.000 |
2.774 |
<r2> (average value of r
2) Å
2
<r2> |
64.467 |
(<r2>)1/2 |
8.029 |