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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 | -172.667385 |
| Energy at 298.15K | -172.675932 |
| HF Energy | -172.081282 |
| Nuclear repulsion energy | 125.145052 |
| 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 | 3528 | 3311 | 0.72 | |||
| 2 | A | 3303 | 3100 | 15.95 | |||
| 3 | A | 3212 | 3015 | 5.36 | |||
| 4 | A | 3147 | 2954 | 44.93 | |||
| 5 | A | 1732 | 1625 | 20.12 | |||
| 6 | A | 1575 | 1479 | 14.76 | |||
| 7 | A | 1473 | 1383 | 15.94 | |||
| 8 | A | 1289 | 1210 | 0.33 | |||
| 9 | A | 1221 | 1146 | 10.11 | |||
| 10 | A | 1116 | 1047 | 15.26 | |||
| 11 | A | 1056 | 991 | 10.17 | |||
| 12 | A | 915 | 858 | 136.24 | |||
| 13 | A | 854 | 801 | 18.40 | |||
| 14 | A | 804 | 754 | 2.55 | |||
| 15 | A | 421 | 396 | 7.20 | |||
| 16 | A | 3613 | 3391 | 0.15 | |||
| 17 | A | 3291 | 3089 | 0.28 | |||
| 18 | A | 3205 | 3009 | 15.09 | |||
| 19 | A | 1513 | 1420 | 1.77 | |||
| 20 | A | 1321 | 1240 | 1.12 | |||
| 21 | A | 1241 | 1165 | 0.12 | |||
| 22 | A | 1178 | 1106 | 0.54 | |||
| 23 | A | 1117 | 1048 | 1.33 | |||
| 24 | A | 949 | 891 | 10.46 | |||
| 25 | A | 878 | 824 | 2.69 | |||
| 26 | A | 410 | 385 | 9.89 | |||
| 27 | A | 292 | 274 | 40.96 |
| A | B | C |
|---|---|---|
| 0.54544 | 0.22432 | 0.19364 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | -0.323 | 0.420 | 0.000 |
| H2 | -1.263 | 0.976 | 0.000 |
| N3 | 0.916 | 1.166 | 0.000 |
| C4 | -0.323 | -0.879 | 0.754 |
| C5 | -0.323 | -0.879 | -0.754 |
| H6 | 0.955 | 1.771 | 0.818 |
| H7 | 0.955 | 1.771 | -0.818 |
| H8 | -1.228 | -1.178 | 1.273 |
| H9 | -1.228 | -1.178 | -1.273 |
| H10 | 0.603 | -1.146 | 1.251 |
| H11 | 0.603 | -1.146 | -1.251 |
| C1 | H2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.0923 | 1.4460 | 1.5025 | 1.5025 | 2.0311 | 2.0311 | 2.2348 | 2.2348 | 2.2084 | 2.2084 | H2 | 1.0923 | 2.1877 | 2.2125 | 2.2125 | 2.4942 | 2.4942 | 2.5024 | 2.5024 | 3.0910 | 3.0910 | N3 | 1.4460 | 2.1877 | 2.5071 | 2.5071 | 1.0178 | 1.0178 | 3.4220 | 3.4220 | 2.6472 | 2.6472 | C4 | 1.5025 | 2.2125 | 2.5071 | 1.5077 | 2.9428 | 3.3355 | 1.0853 | 2.2400 | 1.0845 | 2.2243 | C5 | 1.5025 | 2.2125 | 2.5071 | 1.5077 | 3.3355 | 2.9428 | 2.2400 | 1.0853 | 2.2243 | 1.0845 | H6 | 2.0311 | 2.4942 | 1.0178 | 2.9428 | 3.3355 | 1.6350 | 3.6970 | 4.2227 | 2.9701 | 3.5932 | H7 | 2.0311 | 2.4942 | 1.0178 | 3.3355 | 2.9428 | 1.6350 | 4.2227 | 3.6970 | 3.5932 | 2.9701 | H8 | 2.2348 | 2.5024 | 3.4220 | 1.0853 | 2.2400 | 3.6970 | 4.2227 | 2.5465 | 1.8318 | 3.1185 | H9 | 2.2348 | 2.5024 | 3.4220 | 2.2400 | 1.0853 | 4.2227 | 3.6970 | 2.5465 | 3.1185 | 1.8318 | H10 | 2.2084 | 3.0910 | 2.6472 | 1.0845 | 2.2243 | 2.9701 | 3.5932 | 1.8318 | 3.1185 | 2.5014 | H11 | 2.2084 | 3.0910 | 2.6472 | 2.2243 | 1.0845 | 3.5932 | 2.9701 | 3.1185 | 1.8318 | 2.5014 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N3 | H6 | 109.832 | C1 | N3 | H7 | 109.832 | |
| C1 | C4 | C5 | 59.884 | C1 | C4 | H8 | 118.553 | |
| C1 | C4 | H10 | 116.291 | C1 | C5 | C4 | 59.884 | |
| C1 | C5 | H9 | 118.553 | C1 | C5 | H11 | 116.291 | |
| H2 | C1 | N3 | 118.389 | H2 | C1 | C4 | 116.115 | |
| H2 | C1 | C5 | 116.115 | N3 | C1 | C4 | 116.475 | |
| N3 | C1 | C5 | 116.475 | C4 | C1 | C5 | 60.232 | |
| C4 | C5 | H9 | 118.590 | C4 | C5 | H11 | 117.263 | |
| C5 | C4 | H8 | 118.590 | C5 | C4 | H10 | 117.263 | |
| H6 | N3 | H7 | 106.870 | H8 | C4 | H10 | 115.168 | |
| H9 | C5 | H11 | 115.168 |