Jump to
S1C2
Energy calculated at MP2/6-311G*
| hartrees |
Energy at 0K | -133.541156 |
Energy at 298.15K | -133.546647 |
HF Energy | -133.099666 |
Nuclear repulsion energy | 70.761296 |
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 MP2/6-311G*
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' |
3497 |
3323 |
1.71 |
|
|
|
2 |
A' |
3199 |
3040 |
9.24 |
|
|
|
3 |
A' |
3079 |
2926 |
14.52 |
|
|
|
4 |
A' |
3066 |
2914 |
57.34 |
|
|
|
5 |
A' |
1709 |
1624 |
37.93 |
|
|
|
6 |
A' |
1515 |
1439 |
13.51 |
|
|
|
7 |
A' |
1462 |
1389 |
24.74 |
|
|
|
8 |
A' |
1423 |
1352 |
19.00 |
|
|
|
9 |
A' |
1311 |
1246 |
33.28 |
|
|
|
10 |
A' |
1090 |
1035 |
27.79 |
|
|
|
11 |
A' |
949 |
902 |
5.26 |
|
|
|
12 |
A' |
495 |
470 |
17.68 |
|
|
|
13 |
A" |
3154 |
2997 |
14.44 |
|
|
|
14 |
A" |
1516 |
1441 |
11.96 |
|
|
|
15 |
A" |
1141 |
1084 |
6.27 |
|
|
|
16 |
A" |
1105 |
1050 |
14.52 |
|
|
|
17 |
A" |
696 |
661 |
62.90 |
|
|
|
18 |
A" |
191 |
182 |
1.33 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15298.2 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 14537.8 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 MP2/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.038 |
-0.630 |
0.000 |
C2 |
0.000 |
0.453 |
0.000 |
N3 |
1.246 |
0.177 |
0.000 |
H4 |
-0.548 |
-1.604 |
0.000 |
H5 |
-1.681 |
-0.544 |
0.881 |
H6 |
-1.681 |
-0.544 |
-0.881 |
H7 |
-0.391 |
1.482 |
0.000 |
H8 |
1.803 |
1.031 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.4996 | 2.4226 | 1.0902 | 1.0942 | 1.0942 | 2.2083 | 3.2903 |
C2 | 1.4996 | | 1.2765 | 2.1283 | 2.1438 | 2.1438 | 1.1010 | 1.8931 | N3 | 2.4226 | 1.2765 | | 2.5285 | 3.1411 | 3.1411 | 2.0937 | 1.0190 | H4 | 1.0902 | 2.1283 | 2.5285 | | 1.7838 | 1.7838 | 3.0896 | 3.5312 | H5 | 1.0942 | 2.1438 | 3.1411 | 1.7838 | | 1.7624 | 2.5583 | 3.9233 | H6 | 1.0942 | 2.1438 | 3.1411 | 1.7838 | 1.7624 | | 2.5583 | 3.9233 | H7 | 2.2083 | 1.1010 | 2.0937 | 3.0896 | 2.5583 | 2.5583 | | 2.2396 | H8 | 3.2903 | 1.8931 | 1.0190 | 3.5312 | 3.9233 | 3.9233 | 2.2396 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
121.336 |
|
C1 |
C2 |
H7 |
115.389 |
C2 |
C1 |
H4 |
109.524 |
|
C2 |
C1 |
H5 |
110.510 |
C2 |
C1 |
H6 |
110.510 |
|
C2 |
N3 |
H8 |
110.618 |
N3 |
C2 |
H7 |
123.275 |
|
H4 |
C1 |
H5 |
109.491 |
H4 |
C1 |
H6 |
109.491 |
|
H5 |
C1 |
H6 |
107.280 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability
Jump to
S1C1
Energy calculated at MP2/6-311G*
| hartrees |
Energy at 0K | -133.539247 |
Energy at 298.15K | -133.544676 |
HF Energy | -133.098051 |
Nuclear repulsion energy | 70.636612 |
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 MP2/6-311G*
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' |
3455 |
3283 |
6.53 |
|
|
|
2 |
A' |
3174 |
3016 |
26.29 |
|
|
|
3 |
A' |
3135 |
2980 |
24.69 |
|
|
|
4 |
A' |
3071 |
2919 |
8.49 |
|
|
|
5 |
A' |
1700 |
1615 |
37.94 |
|
|
|
6 |
A' |
1520 |
1444 |
29.34 |
|
|
|
7 |
A' |
1455 |
1383 |
23.43 |
|
|
|
8 |
A' |
1432 |
1361 |
9.14 |
|
|
|
9 |
A' |
1309 |
1244 |
56.04 |
|
|
|
10 |
A' |
1088 |
1034 |
21.67 |
|
|
|
11 |
A' |
927 |
881 |
2.93 |
|
|
|
12 |
A' |
496 |
471 |
8.47 |
|
|
|
13 |
A" |
3156 |
2999 |
10.66 |
|
|
|
14 |
A" |
1511 |
1436 |
12.36 |
|
|
|
15 |
A" |
1168 |
1110 |
52.83 |
|
|
|
16 |
A" |
1093 |
1039 |
9.56 |
|
|
|
17 |
A" |
685 |
651 |
8.50 |
|
|
|
18 |
A" |
157 |
149 |
0.67 |
|
|
|
Unscaled Zero Point Vibrational Energy (zpe) 15266.2 cm
-1
Scaled (by 0.9503) Zero Point Vibrational Energy (zpe) 14507.5 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 MP2/6-311G*
Point Group is Cs
Cartesians (Å)
Atom |
x (Å) |
y (Å) |
z (Å) |
C1 |
-1.028 |
-0.617 |
0.000 |
C2 |
0.000 |
0.482 |
0.000 |
N3 |
1.275 |
0.371 |
0.000 |
H4 |
-0.555 |
-1.602 |
0.000 |
H5 |
-1.673 |
-0.536 |
0.880 |
H6 |
-1.673 |
-0.536 |
-0.880 |
H7 |
-0.392 |
1.504 |
0.000 |
H8 |
1.532 |
-0.620 |
0.000 |
Atom - Atom Distances (Å)
|
C1 |
C2 |
N3 |
H4 |
H5 |
H6 |
H7 |
H8 |
C1 | | 1.5049 | 2.5063 | 1.0929 | 1.0941 | 1.0941 | 2.2144 | 2.5602 |
C2 | 1.5049 | | 1.2802 | 2.1573 | 2.1468 | 2.1468 | 1.0942 | 1.8876 | N3 | 2.5063 | 1.2802 | | 2.6918 | 3.2075 | 3.2075 | 2.0155 | 1.0238 | H4 | 1.0929 | 2.1573 | 2.6918 | | 1.7779 | 1.7779 | 3.1107 | 2.3071 | H5 | 1.0941 | 2.1468 | 3.2075 | 1.7779 | | 1.7605 | 2.5645 | 3.3247 | H6 | 1.0941 | 2.1468 | 3.2075 | 1.7779 | 1.7605 | | 2.5645 | 3.3247 | H7 | 2.2144 | 1.0942 | 2.0155 | 3.1107 | 2.5645 | 2.5645 | | 2.8658 | H8 | 2.5602 | 1.8876 | 1.0238 | 2.3071 | 3.3247 | 3.3247 | 2.8658 | |
More geometry information
Calculated Bond Angles
atom1 |
atom2 |
atom3 |
angle |
|
atom1 |
atom2 |
atom3 |
angle |
C1 |
C2 |
N3 |
128.098 |
|
C1 |
C2 |
H7 |
115.952 |
C2 |
C1 |
H4 |
111.294 |
|
C2 |
C1 |
H5 |
110.382 |
C2 |
C1 |
H6 |
110.382 |
|
C2 |
N3 |
H8 |
109.517 |
N3 |
C2 |
H7 |
115.950 |
|
H4 |
C1 |
H5 |
108.769 |
H4 |
C1 |
H6 |
108.769 |
|
H5 |
C1 |
H6 |
107.129 |
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability