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S1C2
S1C3
Energy calculated at MP2/CEP-121G*
| hartrees |
Energy at 0K | -43.549039 |
Energy at 298.15K | -43.555326 |
HF Energy | -42.909173 |
Nuclear repulsion energy | 68.923285 |
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 MP2/CEP-121G*
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 |
3694 |
3520 |
32.01 |
|
|
|
2 |
A |
3572 |
3404 |
2.91 |
|
|
|
3 |
A |
1806 |
1721 |
378.37 |
|
|
|
4 |
A |
1675 |
1596 |
7.91 |
|
|
|
5 |
A |
1211 |
1153 |
5.13 |
|
|
|
6 |
A |
941 |
897 |
5.52 |
|
|
|
7 |
A |
719 |
685 |
155.61 |
|
|
|
8 |
A |
469 |
447 |
2.95 |
|
|
|
9 |
A |
399 |
380 |
81.41 |
|
|
|
10 |
B |
3694 |
3520 |
22.68 |
|
|
|
11 |
B |
3570 |
3401 |
43.80 |
|
|
|
12 |
B |
1686 |
1607 |
190.33 |
|
|
|
13 |
B |
1420 |
1353 |
197.92 |
|
|
|
14 |
B |
1082 |
1031 |
31.11 |
|
|
|
15 |
B |
799 |
761 |
211.84 |
|
|
|
16 |
B |
608 |
580 |
291.85 |
|
|
|
17 |
B |
556 |
530 |
16.82 |
|
|
|
18 |
B |
455 |
434 |
11.55 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14177.9 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 13508.7 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 MP2/CEP-121G*
Point Group is C2
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.000 |
0.000 |
0.147 |
O2 |
0.000 |
0.000 |
1.380 |
N3 |
-0.142 |
1.162 |
-0.629 |
N4 |
0.142 |
-1.162 |
-0.629 |
H5 |
0.000 |
1.995 |
-0.066 |
H6 |
0.401 |
1.168 |
-1.488 |
H7 |
0.000 |
-1.995 |
-0.066 |
H8 |
-0.401 |
-1.168 |
-1.488 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.2328 | 1.4049 | 1.4049 | 2.0068 | 2.0484 | 2.0068 | 2.0484 |
O2 | 1.2328 | | 2.3254 | 2.3254 | 2.4643 | 3.1218 | 2.4643 | 3.1218 | N3 | 1.4049 | 2.3254 | | 2.3422 | 1.0153 | 1.0156 | 3.2107 | 2.4966 | N4 | 1.4049 | 2.3254 | 2.3422 | | 3.2107 | 2.4966 | 1.0153 | 1.0156 | H5 | 2.0068 | 2.4643 | 1.0153 | 3.2107 | | 1.6929 | 3.9908 | 3.4907 | H6 | 2.0484 | 3.1218 | 1.0156 | 2.4966 | 1.6929 | | 3.4907 | 2.4688 | H7 | 2.0068 | 2.4643 | 3.2107 | 1.0153 | 3.9908 | 3.4907 | | 1.6929 | H8 | 2.0484 | 3.1218 | 2.4966 | 1.0156 | 3.4907 | 2.4688 | 1.6929 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
111.000 |
|
C1 |
N3 |
H6 |
114.655 |
C1 |
N4 |
H7 |
111.000 |
|
C1 |
N4 |
H8 |
114.655 |
O2 |
C1 |
N3 |
123.535 |
|
O2 |
C1 |
N4 |
123.535 |
N3 |
C1 |
N4 |
112.929 |
|
H5 |
N3 |
H6 |
112.936 |
H7 |
N4 |
H8 |
112.936 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
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S1C1
S1C3
Energy calculated at MP2/CEP-121G*
| hartrees |
Energy at 0K | -43.546228 |
Energy at 298.15K | -43.552244 |
HF Energy | -42.906757 |
Nuclear repulsion energy | 68.908259 |
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 MP2/CEP-121G*
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' |
3717 |
3542 |
30.44 |
|
|
|
2 |
A' |
3591 |
3422 |
9.36 |
|
|
|
3 |
A' |
1798 |
1714 |
410.77 |
|
|
|
4 |
A' |
1688 |
1608 |
34.50 |
|
|
|
5 |
A' |
1209 |
1152 |
7.08 |
|
|
|
6 |
A' |
948 |
903 |
11.67 |
|
|
|
7 |
A' |
762 |
726 |
88.58 |
|
|
|
8 |
A' |
594 |
566 |
300.93 |
|
|
|
9 |
A' |
517 |
493 |
60.47 |
|
|
|
10 |
A' |
464 |
442 |
45.28 |
|
|
|
11 |
A" |
3714 |
3539 |
26.27 |
|
|
|
12 |
A" |
3583 |
3414 |
40.04 |
|
|
|
13 |
A" |
1674 |
1595 |
178.90 |
|
|
|
14 |
A" |
1426 |
1359 |
210.26 |
|
|
|
15 |
A" |
1044 |
995 |
30.52 |
|
|
|
16 |
A" |
572 |
545 |
89.94 |
|
|
|
17 |
A" |
514 |
490 |
133.88 |
|
|
|
18 |
A" |
242 |
230 |
4.69 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 14028.2 cm
-1
Scaled (by 0.9528) Zero Point Vibrational Energy (zpe) 13366.0 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 MP2/CEP-121G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
0.003 |
0.141 |
0.000 |
O2 |
0.050 |
1.374 |
0.000 |
N3 |
0.050 |
-0.616 |
1.178 |
N4 |
0.050 |
-0.616 |
-1.178 |
H5 |
-0.199 |
-0.064 |
1.991 |
H6 |
-0.362 |
-1.542 |
1.163 |
H7 |
-0.199 |
-0.064 |
-1.991 |
H8 |
-0.362 |
-1.542 |
-1.163 |
Atom - Atom Distances (Å)
|
C1 |
O2 |
N3 |
N4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.2342 | 1.4006 | 1.4006 | 2.0113 | 2.0784 | 2.0113 | 2.0784 |
O2 | 1.2342 | | 2.3125 | 2.3125 | 2.4681 | 3.1668 | 2.4681 | 3.1668 | N3 | 1.4006 | 2.3125 | | 2.3553 | 1.0140 | 1.0138 | 3.2258 | 2.5511 | N4 | 1.4006 | 2.3125 | 2.3553 | | 3.2258 | 2.5511 | 1.0140 | 1.0138 | H5 | 2.0113 | 2.4681 | 1.0140 | 3.2258 | | 1.7023 | 3.9815 | 3.4874 | H6 | 2.0784 | 3.1668 | 1.0138 | 2.5511 | 1.7023 | | 3.4874 | 2.3269 | H7 | 2.0113 | 2.4681 | 3.2258 | 1.0140 | 3.9815 | 3.4874 | | 1.7023 | H8 | 2.0784 | 3.1668 | 2.5511 | 1.0138 | 3.4874 | 2.3269 | 1.7023 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
N3 |
H5 |
111.812 |
|
C1 |
N3 |
H6 |
117.925 |
C1 |
N4 |
H7 |
111.812 |
|
C1 |
N4 |
H8 |
117.925 |
O2 |
C1 |
N3 |
122.595 |
|
O2 |
C1 |
N4 |
122.595 |
N3 |
C1 |
N4 |
114.445 |
|
H5 |
N3 |
H6 |
114.168 |
H7 |
N4 |
H8 |
114.168 |
|
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
S1C2
Energy calculated at MP2/CEP-121G*
| hartrees |
Energy at 0K | -43.543339 |
Energy at 298.15K | |
HF Energy | -42.906113 |
Nuclear repulsion energy | 69.012117 |
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 MP2/CEP-121G*
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