Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -213.739248 |
Energy at 298.15K | -213.751899 |
HF Energy | -213.739248 |
Nuclear repulsion energy | 189.549865 |
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' | 3538 | 3386 | 0.13 | |||
2 | A' | 3142 | 3008 | 41.23 | |||
3 | A' | 3123 | 2989 | 65.53 | |||
4 | A' | 3060 | 2929 | 64.32 | |||
5 | A' | 3054 | 2923 | 4.53 | |||
6 | A' | 2942 | 2816 | 176.54 | |||
7 | A' | 1529 | 1463 | 1.93 | |||
8 | A' | 1500 | 1436 | 2.34 | |||
9 | A' | 1489 | 1425 | 14.29 | |||
10 | A' | 1428 | 1366 | 3.85 | |||
11 | A' | 1394 | 1334 | 0.92 | |||
12 | A' | 1318 | 1261 | 4.29 | |||
13 | A' | 1233 | 1180 | 1.56 | |||
14 | A' | 1170 | 1120 | 13.82 | |||
15 | A' | 1076 | 1030 | 7.84 | |||
16 | A' | 902 | 863 | 4.59 | |||
17 | A' | 823 | 788 | 1.09 | |||
18 | A' | 756 | 723 | 74.87 | |||
19 | A' | 422 | 404 | 0.36 | |||
20 | A' | 253 | 242 | 0.78 | |||
21 | A' | 178 | 170 | 0.74 | |||
22 | A' | 106 | 102 | 0.98 | |||
23 | A" | 3142 | 3008 | 12.39 | |||
24 | A" | 3123 | 2989 | 14.50 | |||
25 | A" | 3059 | 2928 | 7.88 | |||
26 | A" | 3053 | 2922 | 23.66 | |||
27 | A" | 2939 | 2813 | 15.00 | |||
28 | A" | 1517 | 1452 | 5.39 | |||
29 | A" | 1504 | 1439 | 9.51 | |||
30 | A" | 1496 | 1432 | 10.27 | |||
31 | A" | 1477 | 1413 | 17.79 | |||
32 | A" | 1407 | 1346 | 12.69 | |||
33 | A" | 1356 | 1297 | 25.32 | |||
34 | A" | 1284 | 1229 | 3.80 | |||
35 | A" | 1186 | 1135 | 51.97 | |||
36 | A" | 1115 | 1067 | 7.43 | |||
37 | A" | 1070 | 1025 | 3.05 | |||
38 | A" | 953 | 912 | 0.19 | |||
39 | A" | 805 | 771 | 0.43 | |||
40 | A" | 417 | 399 | 0.50 | |||
41 | A" | 251 | 241 | 0.68 | |||
42 | A" | 115 | 110 | 0.85 |
A | B | C |
---|---|---|
0.59873 | 0.07093 | 0.06684 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.017 | -0.276 | 0.000 |
C2 | 0.017 | 0.515 | 1.212 |
C3 | 0.017 | 0.515 | -1.212 |
C4 | 0.017 | -0.371 | 2.438 |
C5 | 0.017 | -0.371 | -2.438 |
H6 | -0.781 | -0.897 | 0.000 |
H7 | -0.831 | 1.216 | 1.258 |
H8 | 0.919 | 1.130 | 1.204 |
H9 | -0.831 | 1.216 | -1.258 |
H10 | 0.919 | 1.130 | -1.204 |
H11 | 0.057 | 0.223 | 3.349 |
H12 | -0.887 | -0.979 | 2.480 |
H13 | 0.872 | -1.042 | 2.421 |
H14 | 0.057 | 0.223 | -3.349 |
H15 | -0.887 | -0.979 | -2.480 |
H16 | 0.872 | -1.042 | -2.421 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4470 | 1.4470 | 2.4400 | 2.4400 | 1.0111 | 2.1274 | 2.0587 | 2.1274 | 2.0587 | 3.3865 | 2.7317 | 2.6796 | 3.3865 | 2.7317 | 2.6796 | C2 | 1.4470 | 2.4235 | 1.5127 | 3.7558 | 2.0245 | 1.1008 | 1.0915 | 2.7033 | 2.6505 | 2.1579 | 2.1581 | 2.1491 | 4.5707 | 4.0840 | 4.0440 | C3 | 1.4470 | 2.4235 | 3.7558 | 1.5127 | 2.0245 | 2.7033 | 2.6505 | 1.1008 | 1.0915 | 4.5707 | 4.0840 | 4.0440 | 2.1579 | 2.1581 | 2.1491 | C4 | 2.4400 | 1.5127 | 3.7558 | 4.8764 | 2.6189 | 2.1514 | 2.1422 | 4.1104 | 4.0407 | 1.0880 | 1.0901 | 1.0875 | 5.8180 | 5.0376 | 4.9795 | C5 | 2.4400 | 3.7558 | 1.5127 | 4.8764 | 2.6189 | 4.1104 | 4.0407 | 2.1514 | 2.1422 | 5.8180 | 5.0376 | 4.9795 | 1.0880 | 1.0901 | 1.0875 | H6 | 1.0111 | 2.0245 | 2.0245 | 2.6189 | 2.6189 | 2.4595 | 2.9062 | 2.4595 | 2.9062 | 3.6296 | 2.4838 | 2.9352 | 3.6296 | 2.4838 | 2.9352 | H7 | 2.1274 | 1.1008 | 2.7033 | 2.1514 | 4.1104 | 2.4595 | 1.7523 | 2.5155 | 3.0209 | 2.4797 | 2.5132 | 3.0580 | 4.7958 | 4.3352 | 4.6403 | H8 | 2.0587 | 1.0915 | 2.6505 | 2.1422 | 4.0407 | 2.9062 | 1.7523 | 3.0209 | 2.4071 | 2.4841 | 3.0556 | 2.4903 | 4.7218 | 4.6127 | 4.2259 | H9 | 2.1274 | 2.7033 | 1.1008 | 4.1104 | 2.1514 | 2.4595 | 2.5155 | 3.0209 | 1.7523 | 4.7958 | 4.3352 | 4.6403 | 2.4797 | 2.5132 | 3.0580 | H10 | 2.0587 | 2.6505 | 1.0915 | 4.0407 | 2.1422 | 2.9062 | 3.0209 | 2.4071 | 1.7523 | 4.7218 | 4.6127 | 4.2259 | 2.4841 | 3.0556 | 2.4903 | H11 | 3.3865 | 2.1579 | 4.5707 | 1.0880 | 5.8180 | 3.6296 | 2.4797 | 2.4841 | 4.7958 | 4.7218 | 1.7576 | 1.7681 | 6.6988 | 6.0265 | 5.9635 | H12 | 2.7317 | 2.1581 | 4.0840 | 1.0901 | 5.0376 | 2.4838 | 2.5132 | 3.0556 | 4.3352 | 4.6127 | 1.7576 | 1.7608 | 6.0265 | 4.9604 | 5.2077 | H13 | 2.6796 | 2.1491 | 4.0440 | 1.0875 | 4.9795 | 2.9352 | 3.0580 | 2.4903 | 4.6403 | 4.2259 | 1.7681 | 1.7608 | 5.9635 | 5.2077 | 4.8423 | H14 | 3.3865 | 4.5707 | 2.1579 | 5.8180 | 1.0880 | 3.6296 | 4.7958 | 4.7218 | 2.4797 | 2.4841 | 6.6988 | 6.0265 | 5.9635 | 1.7576 | 1.7681 | H15 | 2.7317 | 4.0840 | 2.1581 | 5.0376 | 1.0901 | 2.4838 | 4.3352 | 4.6127 | 2.5132 | 3.0556 | 6.0265 | 4.9604 | 5.2077 | 1.7576 | 1.7608 | H16 | 2.6796 | 4.0440 | 2.1491 | 4.9795 | 1.0875 | 2.9352 | 4.6403 | 4.2259 | 3.0580 | 2.4903 | 5.9635 | 5.2077 | 4.8423 | 1.7681 | 1.7608 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 111.037 | N1 | C2 | H7 | 112.524 | |
N1 | C2 | H8 | 107.557 | N1 | C3 | C5 | 111.037 | |
N1 | C3 | H9 | 112.524 | N1 | C3 | H10 | 107.557 | |
C2 | N1 | C3 | 113.732 | C2 | N1 | H6 | 109.620 | |
C2 | C4 | H11 | 111.093 | C2 | C4 | H12 | 110.982 | |
C2 | C4 | H13 | 110.409 | C3 | N1 | H6 | 109.620 | |
C3 | C5 | H14 | 111.093 | C3 | C5 | H15 | 110.982 | |
C3 | C5 | H16 | 110.409 | C4 | C2 | H7 | 109.808 | |
C4 | C2 | H8 | 109.623 | C5 | C3 | H8 | 151.001 | |
C5 | C3 | H10 | 109.623 | H7 | C2 | H8 | 106.122 | |
H9 | C3 | H10 | 106.122 | H11 | C4 | H12 | 107.601 | |
H11 | C4 | H13 | 108.726 | H12 | C4 | H13 | 107.917 | |
H14 | C5 | H15 | 107.601 | H14 | C5 | H16 | 108.726 | |
H15 | C5 | H16 | 107.917 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.218 | |||
2 | C | -0.106 | |||
3 | C | -0.106 | |||
4 | C | -0.356 | |||
5 | C | -0.356 | |||
6 | H | 0.116 | |||
7 | H | 0.071 | |||
8 | H | 0.105 | |||
9 | H | 0.071 | |||
10 | H | 0.105 | |||
11 | H | 0.111 | |||
12 | H | 0.106 | |||
13 | H | 0.121 | |||
14 | H | 0.111 | |||
15 | H | 0.106 | |||
16 | H | 0.121 |
x | y | z | Total | |
---|---|---|---|---|
-0.727 | 0.349 | 0.000 | 0.806 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.702 | -0.020 | 0.000 |
y | -0.020 | 8.314 | 0.000 |
z | 0.000 | 0.000 | 10.573 |
<r2> | 185.282 |
---|---|
(<r2>)1/2 | 13.612 |