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Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology |
| You are here: Calculated > Energy > Optimized > Energy | |
| State | Conformation | minimum conformation | conformer description | state description |
|---|---|---|---|---|
| 1 | 1 | yes | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -134.705457 |
| Energy at 298.15K | -134.713692 |
| HF Energy | -134.237509 |
| Nuclear repulsion energy | 83.932387 |
| 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' | 3509 | 3342 | 1.11 | |||
| 2 | A' | 3146 | 2996 | 40.91 | |||
| 3 | A' | 3099 | 2951 | 55.11 | |||
| 4 | A' | 2991 | 2849 | 119.16 | |||
| 5 | A' | 1566 | 1491 | 0.93 | |||
| 6 | A' | 1547 | 1473 | 9.63 | |||
| 7 | A' | 1515 | 1443 | 0.61 | |||
| 8 | A' | 1304 | 1242 | 1.14 | |||
| 9 | A' | 1226 | 1168 | 9.33 | |||
| 10 | A' | 971 | 925 | 0.57 | |||
| 11 | A' | 837 | 797 | 121.86 | |||
| 12 | A' | 400 | 381 | 5.33 | |||
| 13 | A' | 283 | 270 | 2.98 | |||
| 14 | A" | 3145 | 2995 | 23.72 | |||
| 15 | A" | 3098 | 2951 | 23.68 | |||
| 16 | A" | 2987 | 2844 | 36.64 | |||
| 17 | A" | 1562 | 1487 | 11.25 | |||
| 18 | A" | 1534 | 1460 | 3.25 | |||
| 19 | A" | 1526 | 1454 | 7.63 | |||
| 20 | A" | 1485 | 1414 | 1.22 | |||
| 21 | A" | 1209 | 1151 | 27.99 | |||
| 22 | A" | 1123 | 1070 | 0.56 | |||
| 23 | A" | 1054 | 1003 | 8.67 | |||
| 24 | A" | 241 | 229 | 0.17 |
| A | B | C |
|---|---|---|
| 1.13666 | 0.31153 | 0.27449 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.027 | 0.586 | 0.000 |
| H2 | -0.790 | 1.195 | 0.000 |
| C3 | 0.027 | -0.224 | 1.212 |
| C4 | 0.027 | -0.224 | -1.212 |
| H5 | -0.803 | -0.955 | 1.271 |
| H6 | -0.803 | -0.955 | -1.271 |
| H7 | 0.969 | -0.785 | 1.268 |
| H8 | 0.969 | -0.785 | -1.268 |
| H9 | -0.026 | 0.432 | 2.089 |
| H10 | -0.026 | 0.432 | -2.089 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0182 | 1.4574 | 1.4574 | 2.1629 | 2.1629 | 2.0917 | 2.0917 | 2.0954 | 2.0954 | H2 | 1.0182 | 2.0364 | 2.0364 | 2.4971 | 2.4971 | 2.9358 | 2.9358 | 2.3516 | 2.3516 | C3 | 1.4574 | 2.0364 | 2.4230 | 1.1074 | 2.7174 | 1.0979 | 2.7112 | 1.0965 | 3.3654 | C4 | 1.4574 | 2.0364 | 2.4230 | 2.7174 | 1.1074 | 2.7112 | 1.0979 | 3.3654 | 1.0965 | H5 | 2.1629 | 2.4971 | 1.1074 | 2.7174 | 2.5413 | 1.7800 | 3.1006 | 1.7878 | 3.7167 | H6 | 2.1629 | 2.4971 | 2.7174 | 1.1074 | 2.5413 | 3.1006 | 1.7800 | 3.7167 | 1.7878 | H7 | 2.0917 | 2.9358 | 1.0979 | 2.7112 | 1.7800 | 3.1006 | 2.5361 | 1.7727 | 3.7065 | H8 | 2.0917 | 2.9358 | 2.7112 | 1.0979 | 3.1006 | 1.7800 | 2.5361 | 3.7065 | 1.7727 | H9 | 2.0954 | 2.3516 | 1.0965 | 3.3654 | 1.7878 | 3.7167 | 1.7727 | 3.7065 | 4.1780 | H10 | 2.0954 | 2.3516 | 3.3654 | 1.0965 | 3.7167 | 1.7878 | 3.7065 | 1.7727 | 4.1780 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 114.287 | N1 | C3 | H7 | 109.076 | |
| N1 | C3 | H9 | 109.450 | N1 | C4 | H6 | 114.287 | |
| N1 | C4 | H8 | 109.076 | N1 | C4 | H10 | 109.450 | |
| H2 | N1 | C3 | 109.403 | H2 | N1 | C4 | 109.403 | |
| C3 | N1 | C4 | 112.458 | H5 | C3 | H7 | 107.637 | |
| H5 | C3 | H9 | 108.420 | H6 | C4 | H8 | 107.637 | |
| H6 | C4 | H10 | 108.420 | H7 | C3 | H9 | 107.769 | |
| H8 | C4 | H10 | 107.769 |
Electronic state