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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 | -174.015898 |
| Energy at 298.15K | -174.026462 |
| HF Energy | -173.311906 |
| Nuclear repulsion energy | 136.013916 |
| 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' | 3539 | 3343 | 0.16 | |||
| 2 | A' | 3207 | 3029 | 30.14 | |||
| 3 | A' | 3190 | 3013 | 27.34 | |||
| 4 | A' | 3100 | 2928 | 3.51 | |||
| 5 | A' | 3023 | 2855 | 57.09 | |||
| 6 | A' | 1675 | 1582 | 32.17 | |||
| 7 | A' | 1540 | 1454 | 5.47 | |||
| 8 | A' | 1524 | 1440 | 3.43 | |||
| 9 | A' | 1434 | 1354 | 15.85 | |||
| 10 | A' | 1399 | 1322 | 15.61 | |||
| 11 | A' | 1227 | 1159 | 5.15 | |||
| 12 | A' | 1180 | 1115 | 20.04 | |||
| 13 | A' | 1028 | 971 | 5.73 | |||
| 14 | A' | 895 | 846 | 111.14 | |||
| 15 | A' | 844 | 797 | 3.92 | |||
| 16 | A' | 474 | 447 | 10.57 | |||
| 17 | A' | 364 | 344 | 0.14 | |||
| 18 | A' | 281 | 266 | 0.32 | |||
| 19 | A" | 3636 | 3434 | 0.63 | |||
| 20 | A" | 3203 | 3026 | 0.39 | |||
| 21 | A" | 3188 | 3011 | 14.19 | |||
| 22 | A" | 3098 | 2926 | 24.84 | |||
| 23 | A" | 1518 | 1434 | 0.14 | |||
| 24 | A" | 1514 | 1430 | 0.44 | |||
| 25 | A" | 1438 | 1358 | 15.49 | |||
| 26 | A" | 1402 | 1324 | 0.26 | |||
| 27 | A" | 1285 | 1214 | 0.00 | |||
| 28 | A" | 1064 | 1005 | 0.86 | |||
| 29 | A" | 977 | 923 | 0.65 | |||
| 30 | A" | 938 | 886 | 0.45 | |||
| 31 | A" | 404 | 382 | 6.59 | |||
| 32 | A" | 308 | 291 | 32.57 | |||
| 33 | A" | 227 | 214 | 5.94 |
| A | B | C |
|---|---|---|
| 0.28080 | 0.26798 | 0.15712 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.296 | 0.227 | 0.000 |
| N2 | -0.921 | 1.035 | 0.000 |
| H3 | 1.216 | 0.833 | 0.000 |
| C4 | 0.296 | -0.635 | 1.253 |
| C5 | 0.296 | -0.635 | -1.253 |
| H6 | -0.930 | 1.642 | -0.812 |
| H7 | -0.930 | 1.642 | 0.812 |
| H8 | -0.594 | -1.267 | 1.269 |
| H9 | -0.594 | -1.267 | -1.269 |
| H10 | 1.183 | -1.271 | 1.287 |
| H11 | 1.183 | -1.271 | -1.287 |
| H12 | 0.291 | -0.016 | 2.154 |
| H13 | 0.291 | -0.016 | -2.154 |
| C1 | N2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.4614 | 1.1015 | 1.5213 | 1.5213 | 2.0403 | 2.0403 | 2.1529 | 2.1529 | 2.1651 | 2.1651 | 2.1677 | 2.1677 | N2 | 1.4614 | 2.1474 | 2.4173 | 2.4173 | 1.0134 | 1.0134 | 2.6488 | 2.6488 | 3.3769 | 3.3769 | 2.6860 | 2.6860 | H3 | 1.1015 | 2.1474 | 2.1383 | 2.1383 | 2.4327 | 2.4327 | 3.0489 | 3.0489 | 2.4667 | 2.4667 | 2.4933 | 2.4933 | C4 | 1.5213 | 2.4173 | 2.1383 | 2.5068 | 3.3093 | 2.6234 | 1.0915 | 2.7487 | 1.0915 | 2.7652 | 1.0927 | 3.4631 | C5 | 1.5213 | 2.4173 | 2.1383 | 2.5068 | 2.6234 | 3.3093 | 2.7487 | 1.0915 | 2.7652 | 1.0915 | 3.4631 | 1.0927 | H6 | 2.0403 | 1.0134 | 2.4327 | 3.3093 | 2.6234 | 1.6235 | 3.5920 | 2.9633 | 4.1657 | 3.6294 | 3.6102 | 2.4576 | H7 | 2.0403 | 1.0134 | 2.4327 | 2.6234 | 3.3093 | 1.6235 | 2.9633 | 3.5920 | 3.6294 | 4.1657 | 2.4576 | 3.6102 | H8 | 2.1529 | 2.6488 | 3.0489 | 1.0915 | 2.7487 | 3.5920 | 2.9633 | 2.5385 | 1.7768 | 3.1135 | 1.7690 | 3.7503 | H9 | 2.1529 | 2.6488 | 3.0489 | 2.7487 | 1.0915 | 2.9633 | 3.5920 | 2.5385 | 3.1135 | 1.7768 | 3.7503 | 1.7690 | H10 | 2.1651 | 3.3769 | 2.4667 | 1.0915 | 2.7652 | 4.1657 | 3.6294 | 1.7768 | 3.1135 | 2.5750 | 1.7666 | 3.7701 | H11 | 2.1651 | 3.3769 | 2.4667 | 2.7652 | 1.0915 | 3.6294 | 4.1657 | 3.1135 | 1.7768 | 2.5750 | 3.7701 | 1.7666 | H12 | 2.1677 | 2.6860 | 2.4933 | 1.0927 | 3.4631 | 3.6102 | 2.4576 | 1.7690 | 3.7503 | 1.7666 | 3.7701 | 4.3079 | H13 | 2.1677 | 2.6860 | 2.4933 | 3.4631 | 1.0927 | 2.4576 | 3.6102 | 3.7503 | 1.7690 | 3.7701 | 1.7666 | 4.3079 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 109.732 | C1 | N2 | H7 | 109.732 | |
| C1 | C4 | H8 | 109.870 | C1 | C4 | H10 | 110.846 | |
| C1 | C4 | H12 | 110.974 | C1 | C5 | H9 | 109.870 | |
| C1 | C5 | H11 | 110.846 | C1 | C5 | H13 | 110.974 | |
| N2 | C1 | H3 | 113.078 | N2 | C1 | C4 | 108.260 | |
| N2 | C1 | C5 | 108.260 | H3 | C1 | C4 | 108.159 | |
| H3 | C1 | C5 | 108.159 | C4 | C1 | C5 | 110.950 | |
| H6 | N2 | H7 | 106.445 | H8 | C4 | H10 | 108.959 | |
| H8 | C4 | H12 | 108.163 | H9 | C5 | H11 | 108.959 | |
| H9 | C5 | H13 | 108.163 | H10 | C4 | H12 | 107.951 | |
| H11 | C5 | H13 | 107.951 |