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 | -410.999552 |
Energy at 298.15K | -411.007445 |
HF Energy | -409.506234 |
Nuclear repulsion energy | 412.602107 |
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' | 3697 | 3492 | 121.65 | |||
2 | A' | 3296 | 3113 | 0.11 | |||
3 | A' | 3239 | 3059 | 10.45 | |||
4 | A' | 3224 | 3045 | 6.52 | |||
5 | A' | 1656 | 1564 | 43.57 | |||
6 | A' | 1625 | 1535 | 32.01 | |||
7 | A' | 1509 | 1425 | 20.81 | |||
8 | A' | 1495 | 1412 | 14.54 | |||
9 | A' | 1446 | 1366 | 58.08 | |||
10 | A' | 1427 | 1348 | 15.38 | |||
11 | A' | 1408 | 1329 | 65.56 | |||
12 | A' | 1352 | 1277 | 36.02 | |||
13 | A' | 1329 | 1255 | 10.95 | |||
14 | A' | 1286 | 1214 | 26.66 | |||
15 | A' | 1207 | 1140 | 6.29 | |||
16 | A' | 1130 | 1067 | 7.53 | |||
17 | A' | 1105 | 1044 | 6.11 | |||
18 | A' | 941 | 889 | 0.64 | |||
19 | A' | 914 | 863 | 12.79 | |||
20 | A' | 803 | 758 | 12.84 | |||
21 | A' | 654 | 618 | 0.87 | |||
22 | A' | 565 | 533 | 4.60 | |||
23 | A' | 440 | 416 | 13.55 | |||
24 | A" | 993 | 938 | 0.53 | |||
25 | A" | 938 | 886 | 10.28 | |||
26 | A" | 882 | 833 | 6.12 | |||
27 | A" | 813 | 768 | 5.30 | |||
28 | A" | 672 | 634 | 2.04 | |||
29 | A" | 631 | 596 | 31.56 | |||
30 | A" | 547 | 517 | 90.54 | |||
31 | A" | 425 | 401 | 2.05 | |||
32 | A" | 247 | 233 | 0.88 | |||
33 | A" | 235 | 222 | 3.64 |
A | B | C |
---|---|---|
0.13741 | 0.05879 | 0.04117 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.811 | -1.261 | 0.000 |
C2 | -2.099 | 0.063 | 0.000 |
N3 | -1.271 | 1.104 | 0.000 |
C4 | 0.000 | 0.704 | 0.000 |
C5 | 0.454 | -0.626 | 0.000 |
C6 | -0.532 | -1.613 | 0.000 |
N7 | 1.832 | -0.693 | 0.000 |
C8 | 2.174 | 0.578 | 0.000 |
N9 | 1.124 | 1.470 | 0.000 |
H10 | -3.155 | 0.299 | 0.000 |
H11 | -0.303 | -2.673 | 0.000 |
H12 | 3.198 | 0.917 | 0.000 |
H13 | 1.165 | 2.477 | 0.000 |
N1 | C2 | N3 | C4 | C5 | C6 | N7 | C8 | N9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3559 | 2.4257 | 2.6726 | 2.3522 | 1.3262 | 3.6867 | 4.3893 | 4.0092 | 2.0598 | 2.0655 | 5.4616 | 4.7782 | C2 | 1.3559 | 1.3295 | 2.1949 | 2.6450 | 2.2951 | 4.0031 | 4.3046 | 3.5167 | 1.0819 | 3.2735 | 5.3653 | 4.0597 | N3 | 2.4257 | 1.3295 | 1.3324 | 2.4432 | 2.8155 | 3.5853 | 3.4853 | 2.4228 | 2.0485 | 3.8990 | 4.4727 | 2.7967 | C4 | 2.6726 | 2.1949 | 1.3324 | 1.4060 | 2.3778 | 2.3036 | 2.1780 | 1.3600 | 3.1811 | 3.3912 | 3.2047 | 2.1214 | C5 | 2.3522 | 2.6450 | 2.4432 | 1.4060 | 1.3951 | 1.3793 | 2.1003 | 2.2012 | 3.7261 | 2.1825 | 3.1479 | 3.1840 | C6 | 1.3262 | 2.2951 | 2.8155 | 2.3778 | 1.3951 | 2.5368 | 3.4826 | 3.5001 | 3.2462 | 1.0846 | 4.5069 | 4.4285 | N7 | 3.6867 | 4.0031 | 3.5853 | 2.3036 | 1.3793 | 2.5368 | 1.3165 | 2.2761 | 5.0846 | 2.9123 | 2.1110 | 3.2393 | C8 | 4.3893 | 4.3046 | 3.4853 | 2.1780 | 2.1003 | 3.4826 | 1.3165 | 1.3782 | 5.3368 | 4.0882 | 1.0778 | 2.1504 | N9 | 4.0092 | 3.5167 | 2.4228 | 1.3600 | 2.2012 | 3.5001 | 2.2761 | 1.3782 | 4.4363 | 4.3826 | 2.1466 | 1.0076 | H10 | 2.0598 | 1.0819 | 2.0485 | 3.1811 | 3.7261 | 3.2462 | 5.0846 | 5.3368 | 4.4363 | 4.1194 | 6.3828 | 4.8381 | H11 | 2.0655 | 3.2735 | 3.8990 | 3.3912 | 2.1825 | 1.0846 | 2.9123 | 4.0882 | 4.3826 | 4.1194 | 5.0146 | 5.3557 | H12 | 5.4616 | 5.3653 | 4.4727 | 3.2047 | 3.1479 | 4.5069 | 2.1110 | 1.0778 | 2.1466 | 6.3828 | 5.0146 | 2.5625 | H13 | 4.7782 | 4.0597 | 2.7967 | 2.1214 | 3.1840 | 4.4285 | 3.2393 | 2.1504 | 1.0076 | 4.8381 | 5.3557 | 2.5625 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N3 | 129.185 | N1 | C2 | H10 | 114.872 | |
N1 | C6 | C5 | 119.598 | N1 | C6 | H11 | 117.564 | |
C2 | N1 | C6 | 117.672 | C2 | N3 | C4 | 111.090 | |
N3 | C2 | H10 | 115.943 | N3 | C4 | C5 | 126.280 | |
N3 | C4 | N9 | 128.272 | C4 | C5 | C6 | 116.176 | |
C4 | C5 | N7 | 111.594 | C4 | N9 | C8 | 105.380 | |
C4 | N9 | H13 | 126.635 | C5 | C4 | N9 | 105.448 | |
C5 | C6 | H11 | 122.839 | C5 | N7 | C8 | 102.331 | |
C6 | C5 | N7 | 132.230 | N7 | C8 | N9 | 115.246 | |
N7 | C8 | H12 | 123.383 | C8 | N9 | H13 | 127.985 | |
N9 | C8 | H12 | 121.371 |