Jump to
S1C2
Energy calculated at MP2/CEP-31G*
| hartrees |
Energy at 0K | -23.938151 |
Energy at 298.15K | -23.943587 |
HF Energy | -23.540648 |
Nuclear repulsion energy | 39.899746 |
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-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' |
3473 |
3297 |
4.28 |
|
|
|
2 |
A' |
3214 |
3052 |
16.35 |
|
|
|
3 |
A' |
3093 |
2937 |
38.40 |
|
|
|
4 |
A' |
3085 |
2929 |
50.14 |
|
|
|
5 |
A' |
1687 |
1601 |
47.37 |
|
|
|
6 |
A' |
1502 |
1426 |
11.66 |
|
|
|
7 |
A' |
1451 |
1377 |
16.23 |
|
|
|
8 |
A' |
1403 |
1332 |
14.93 |
|
|
|
9 |
A' |
1301 |
1235 |
26.33 |
|
|
|
10 |
A' |
1089 |
1034 |
21.34 |
|
|
|
11 |
A' |
947 |
899 |
4.94 |
|
|
|
12 |
A' |
477 |
453 |
18.59 |
|
|
|
13 |
A" |
3175 |
3014 |
25.28 |
|
|
|
14 |
A" |
1504 |
1428 |
13.53 |
|
|
|
15 |
A" |
1116 |
1059 |
1.20 |
|
|
|
16 |
A" |
1095 |
1040 |
16.87 |
|
|
|
17 |
A" |
685 |
650 |
75.76 |
|
|
|
18 |
A" |
182 |
173 |
1.83 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15238.3 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 14467.3 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-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.058 |
-0.628 |
0.000 |
C2 |
0.000 |
0.462 |
0.000 |
N3 |
1.269 |
0.162 |
0.000 |
H4 |
-0.568 |
-1.615 |
0.000 |
H5 |
-1.705 |
-0.533 |
0.892 |
H6 |
-1.705 |
-0.533 |
-0.892 |
H7 |
-0.369 |
1.507 |
0.000 |
H8 |
1.815 |
1.039 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5196 | 2.4580 | 1.1020 | 1.1058 | 1.1058 | 2.2442 | 3.3219 |
C2 | 1.5196 | | 1.3041 | 2.1539 | 2.1664 | 2.1664 | 1.1087 | 1.9042 | N3 | 2.4580 | 1.3041 | | 2.5564 | 3.1818 | 3.1818 | 2.1202 | 1.0331 | H4 | 1.1020 | 2.1539 | 2.5564 | | 1.8050 | 1.8050 | 3.1293 | 3.5674 | H5 | 1.1058 | 2.1664 | 3.1818 | 1.8050 | | 1.7842 | 2.5970 | 3.9567 | H6 | 1.1058 | 2.1664 | 3.1818 | 1.8050 | 1.7842 | | 2.5970 | 3.9567 | H7 | 2.2442 | 1.1087 | 2.1202 | 3.1293 | 2.5970 | 2.5970 | | 2.2336 | H8 | 3.3219 | 1.9042 | 1.0331 | 3.5674 | 3.9567 | 3.9567 | 2.2336 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
120.837 |
|
C1 |
C2 |
H7 |
116.395 |
C2 |
C1 |
H4 |
109.456 |
|
C2 |
C1 |
H5 |
110.215 |
C2 |
C1 |
H6 |
110.215 |
|
C2 |
N3 |
H8 |
108.566 |
N3 |
C2 |
H7 |
122.768 |
|
H4 |
C1 |
H5 |
109.685 |
H4 |
C1 |
H6 |
109.685 |
|
H5 |
C1 |
H6 |
107.559 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/CEP-31G*
| hartrees |
Energy at 0K | -23.936943 |
Energy at 298.15K | -23.942352 |
HF Energy | -23.539298 |
Nuclear repulsion energy | 39.918689 |
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-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' |
3447 |
3273 |
5.93 |
|
|
|
2 |
A' |
3193 |
3031 |
42.70 |
|
|
|
3 |
A' |
3163 |
3003 |
21.10 |
|
|
|
4 |
A' |
3084 |
2928 |
13.87 |
|
|
|
5 |
A' |
1678 |
1593 |
45.23 |
|
|
|
6 |
A' |
1506 |
1430 |
29.02 |
|
|
|
7 |
A' |
1445 |
1372 |
17.24 |
|
|
|
8 |
A' |
1419 |
1347 |
5.92 |
|
|
|
9 |
A' |
1299 |
1233 |
34.88 |
|
|
|
10 |
A' |
1084 |
1029 |
25.60 |
|
|
|
11 |
A' |
925 |
878 |
3.74 |
|
|
|
12 |
A' |
478 |
454 |
9.45 |
|
|
|
13 |
A" |
3176 |
3016 |
19.05 |
|
|
|
14 |
A" |
1499 |
1423 |
10.89 |
|
|
|
15 |
A" |
1158 |
1100 |
51.62 |
|
|
|
16 |
A" |
1085 |
1030 |
8.55 |
|
|
|
17 |
A" |
679 |
644 |
6.94 |
|
|
|
18 |
A" |
168 |
159 |
0.52 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15242.6 cm
-1
Scaled (by 0.9494) Zero Point Vibrational Energy (zpe) 14471.3 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-31G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.046 |
-0.622 |
0.000 |
C2 |
0.000 |
0.491 |
0.000 |
N3 |
1.298 |
0.369 |
0.000 |
H4 |
-0.565 |
-1.616 |
0.000 |
H5 |
-1.694 |
-0.533 |
0.892 |
H6 |
-1.694 |
-0.533 |
-0.892 |
H7 |
-0.388 |
1.524 |
0.000 |
H8 |
1.532 |
-0.639 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5277 | 2.5449 | 1.1046 | 1.1056 | 1.1056 | 2.2445 | 2.5787 |
C2 | 1.5277 | | 1.3037 | 2.1821 | 2.1711 | 2.1711 | 1.1033 | 1.9041 | N3 | 2.5449 | 1.3037 | | 2.7224 | 3.2495 | 3.2495 | 2.0441 | 1.0345 | H4 | 1.1046 | 2.1821 | 2.7224 | | 1.8006 | 1.8006 | 3.1453 | 2.3141 | H5 | 1.1056 | 2.1711 | 3.2495 | 1.8006 | | 1.7835 | 2.5945 | 3.3488 | H6 | 1.1056 | 2.1711 | 3.2495 | 1.8006 | 1.7835 | | 2.5945 | 3.3488 | H7 | 2.2445 | 1.1033 | 2.0441 | 3.1453 | 2.5945 | 2.5945 | | 2.8927 | H8 | 2.5787 | 1.9041 | 1.0345 | 2.3141 | 3.3488 | 3.3488 | 2.8927 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
127.827 |
|
C1 |
C2 |
H7 |
116.167 |
C2 |
C1 |
H4 |
110.959 |
|
C2 |
C1 |
H5 |
110.036 |
C2 |
C1 |
H6 |
110.036 |
|
C2 |
N3 |
H8 |
108.496 |
N3 |
C2 |
H7 |
116.006 |
|
H4 |
C1 |
H5 |
109.106 |
H4 |
C1 |
H6 |
109.106 |
|
H5 |
C1 |
H6 |
107.524 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability