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S1C2
Energy calculated at MP2/CEP-121G
| hartrees |
Energy at 0K | -24.961852 |
Energy at 298.15K | -24.969936 |
HF Energy | -24.668488 |
Nuclear repulsion energy | 49.105871 |
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' |
3453 |
3371 |
3.67 |
|
|
|
2 |
A' |
3059 |
2985 |
67.50 |
|
|
|
3 |
A' |
2999 |
2927 |
41.73 |
|
|
|
4 |
A' |
2952 |
2881 |
35.33 |
|
|
|
5 |
A' |
1723 |
1682 |
33.04 |
|
|
|
6 |
A' |
1526 |
1489 |
3.79 |
|
|
|
7 |
A' |
1503 |
1467 |
0.10 |
|
|
|
8 |
A' |
1439 |
1405 |
5.29 |
|
|
|
9 |
A' |
1405 |
1371 |
17.19 |
|
|
|
10 |
A' |
1147 |
1120 |
14.17 |
|
|
|
11 |
A' |
1063 |
1037 |
26.27 |
|
|
|
12 |
A' |
879 |
858 |
11.16 |
|
|
|
13 |
A' |
750 |
732 |
280.43 |
|
|
|
14 |
A' |
391 |
382 |
10.73 |
|
|
|
15 |
A" |
3589 |
3503 |
0.19 |
|
|
|
16 |
A" |
3078 |
3004 |
92.83 |
|
|
|
17 |
A" |
3049 |
2976 |
1.99 |
|
|
|
18 |
A" |
1520 |
1484 |
7.05 |
|
|
|
19 |
A" |
1381 |
1348 |
0.33 |
|
|
|
20 |
A" |
1287 |
1256 |
0.00 |
|
|
|
21 |
A" |
1001 |
977 |
0.26 |
|
|
|
22 |
A" |
769 |
750 |
0.47 |
|
|
|
23 |
A" |
279 |
272 |
31.17 |
|
|
|
24 |
A" |
240 |
234 |
29.53 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 20241.9 cm
-1
Scaled (by 0.976) Zero Point Vibrational Energy (zpe) 19756.1 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.
Geometric Data calculated at MP2/CEP-121G
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
N1 |
-1.334 |
-0.087 |
0.000 |
C2 |
0.000 |
0.599 |
0.000 |
C3 |
1.244 |
-0.352 |
0.000 |
H4 |
2.186 |
0.226 |
0.000 |
H5 |
1.232 |
-0.999 |
0.895 |
H6 |
1.232 |
-0.999 |
-0.895 |
H7 |
0.028 |
1.251 |
-0.889 |
H8 |
0.028 |
1.251 |
0.889 |
H9 |
-1.505 |
-0.641 |
0.843 |
H10 |
-1.505 |
-0.641 |
-0.843 |
Atom - Atom Distances (Å)
|
N1 |
C2 |
C3 |
H4 |
H5 |
H6 |
H7 |
H8 |
H9 |
H10 |
N1 | | 1.5007 | 2.5917 | 3.5342 | 2.8670 | 2.8670 | 2.1067 | 2.1067 | 1.0225 | 1.0225 |
C2 | 1.5007 | | 1.5656 | 2.2175 | 2.2074 | 2.2074 | 1.1027 | 1.1027 | 2.1241 | 2.1241 | C3 | 2.5917 | 1.5656 | | 1.1051 | 1.1045 | 1.1045 | 2.1992 | 2.1992 | 2.8891 | 2.8891 | H4 | 3.5342 | 2.2175 | 1.1051 | | 1.7916 | 1.7916 | 2.5488 | 2.5488 | 3.8834 | 3.8834 | H5 | 2.8670 | 2.2074 | 1.1045 | 1.7916 | | 1.7905 | 3.1134 | 2.5514 | 2.7606 | 3.2616 | H6 | 2.8670 | 2.2074 | 1.1045 | 1.7916 | 1.7905 | | 2.5514 | 3.1134 | 3.2616 | 2.7606 | H7 | 2.1067 | 1.1027 | 2.1992 | 2.5488 | 3.1134 | 2.5514 | | 1.7781 | 2.9879 | 2.4353 | H8 | 2.1067 | 1.1027 | 2.1992 | 2.5488 | 2.5514 | 3.1134 | 1.7781 | | 2.4353 | 2.9879 | H9 | 1.0225 | 2.1241 | 2.8891 | 3.8834 | 2.7606 | 3.2616 | 2.9879 | 2.4353 | | 1.6852 | H10 | 1.0225 | 2.1241 | 2.8891 | 3.8834 | 3.2616 | 2.7606 | 2.4353 | 2.9879 | 1.6852 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
N1 |
C2 |
C3 |
115.375 |
|
N1 |
C2 |
H7 |
107.042 |
N1 |
C2 |
H8 |
107.042 |
|
C2 |
N1 |
H9 |
113.308 |
C2 |
N1 |
H10 |
113.308 |
|
C2 |
C3 |
H4 |
111.085 |
C2 |
C3 |
H5 |
110.331 |
|
C2 |
C3 |
H6 |
110.331 |
C3 |
C2 |
H7 |
109.798 |
|
C3 |
C2 |
H8 |
109.798 |
H4 |
C3 |
H5 |
108.357 |
|
H4 |
C3 |
H6 |
108.357 |
H5 |
C3 |
H6 |
108.298 |
|
H7 |
C2 |
H8 |
107.464 |
H9 |
N1 |
H10 |
110.986 |
|
Electronic energy levels
Electronic state
Charges, Dipole, Quadrupole and Polarizability
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S1C1
Energy calculated at MP2/CEP-121G
| hartrees |
Energy at 0K | -24.961789 |
Energy at 298.15K | |
Nuclear repulsion energy | |
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
Geometric Data calculated at MP2/CEP-121G
Point Group is Cs
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability