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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -296.736875 |
Energy at 298.15K | -296.744497 |
HF Energy | -295.791856 |
Nuclear repulsion energy | 232.201189 |
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 | 3359 | 3152 | 0.20 | |||
2 | A | 3257 | 3056 | 0.42 | |||
3 | A | 3230 | 3031 | 4.65 | |||
4 | A | 3144 | 2950 | 14.06 | |||
5 | A | 1577 | 1480 | 3.47 | |||
6 | A | 1550 | 1454 | 11.03 | |||
7 | A | 1536 | 1441 | 11.06 | |||
8 | A | 1504 | 1411 | 0.92 | |||
9 | A | 1492 | 1400 | 19.15 | |||
10 | A | 1414 | 1327 | 10.64 | |||
11 | A | 1370 | 1286 | 20.63 | |||
12 | A | 1297 | 1217 | 13.93 | |||
13 | A | 1209 | 1134 | 11.00 | |||
14 | A | 1187 | 1114 | 0.01 | |||
15 | A | 1104 | 1036 | 18.57 | |||
16 | A | 1087 | 1020 | 16.72 | |||
17 | A | 1054 | 989 | 4.76 | |||
18 | A | 904 | 848 | 12.33 | |||
19 | A | 742 | 696 | 16.26 | |||
20 | A | 732 | 687 | 5.77 | |||
21 | A | 700 | 657 | 6.29 | |||
22 | A | 382 | 359 | 5.32 | |||
23 | A | 242 | 227 | 5.78 | |||
24 | A | 69 | 65 | 0.02 |
A | B | C |
---|---|---|
0.32806 | 0.13144 | 0.09555 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 2.307 | -1.198 | 0.000 |
C2 | 1.409 | -0.601 | 0.000 |
N3 | 0.186 | -1.115 | -0.000 |
N4 | 1.405 | 0.755 | 0.000 |
N5 | 0.145 | 1.106 | -0.000 |
N6 | -0.552 | -0.013 | -0.000 |
H7 | -2.354 | -0.557 | -0.891 |
H8 | -2.337 | 1.000 | -0.004 |
H9 | -2.354 | -0.550 | 0.895 |
C10 | -2.001 | -0.036 | 0.000 |
H1 | C2 | N3 | N4 | N5 | N6 | H7 | H8 | H9 | C10 | |
---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0789 | 2.1223 | 2.1512 | 3.1592 | 3.0944 | 4.7889 | 5.1376 | 4.7904 | 4.4620 | C2 | 1.0789 | 1.3260 | 1.3552 | 2.1231 | 2.0463 | 3.8672 | 4.0730 | 3.8682 | 3.4561 | N3 | 2.1223 | 1.3260 | 2.2313 | 2.2208 | 1.3259 | 2.7495 | 3.2920 | 2.7523 | 2.4389 | N4 | 2.1512 | 1.3552 | 2.2313 | 1.3074 | 2.1014 | 4.0796 | 3.7494 | 4.0782 | 3.4962 | N5 | 3.1592 | 2.1231 | 2.2208 | 1.3074 | 1.3181 | 3.1312 | 2.4843 | 3.1289 | 2.4310 | N6 | 3.0944 | 2.0463 | 1.3259 | 2.1014 | 1.3181 | 2.0829 | 2.0525 | 2.0832 | 1.4497 | H7 | 4.7889 | 3.8672 | 2.7495 | 4.0796 | 3.1312 | 2.0829 | 1.7914 | 1.7857 | 1.0907 | H8 | 5.1376 | 4.0730 | 3.2920 | 3.7494 | 2.4843 | 2.0525 | 1.7914 | 1.7914 | 1.0887 | H9 | 4.7904 | 3.8682 | 2.7523 | 4.0782 | 3.1289 | 2.0832 | 1.7857 | 1.7914 | 1.0907 | C10 | 4.4620 | 3.4561 | 2.4389 | 3.4962 | 2.4310 | 1.4497 | 1.0907 | 1.0887 | 1.0907 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C2 | N3 | 123.558 | H1 | C2 | N4 | 123.798 | |
C2 | N3 | N6 | 101.001 | C2 | N4 | N5 | 105.746 | |
N3 | C2 | N4 | 112.644 | N3 | N6 | N5 | 114.271 | |
N3 | N6 | C10 | 122.913 | N4 | N5 | N6 | 106.338 | |
N5 | N6 | C10 | 122.817 | N6 | C10 | H7 | 109.342 | |
N6 | C10 | H8 | 107.061 | N6 | C10 | H9 | 109.361 | |
H7 | C10 | H8 | 110.568 | H7 | C10 | H9 | 109.890 | |
H8 | C10 | H9 | 110.562 |