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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 | -173.611884 |
| Energy at 298.15K | -173.622235 |
| HF Energy | -173.236253 |
| Nuclear repulsion energy | 133.273414 |
| 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' | 3497 | 3376 | 1.22 | |||
| 2 | A' | 3135 | 3026 | 74.96 | |||
| 3 | A' | 3112 | 3004 | 67.59 | |||
| 4 | A' | 3015 | 2910 | 9.68 | |||
| 5 | A' | 2956 | 2853 | 91.08 | |||
| 6 | A' | 1711 | 1651 | 45.01 | |||
| 7 | A' | 1548 | 1494 | 12.94 | |||
| 8 | A' | 1536 | 1483 | 4.82 | |||
| 9 | A' | 1456 | 1406 | 14.71 | |||
| 10 | A' | 1399 | 1350 | 28.89 | |||
| 11 | A' | 1236 | 1193 | 11.83 | |||
| 12 | A' | 1175 | 1134 | 11.94 | |||
| 13 | A' | 1002 | 968 | 7.07 | |||
| 14 | A' | 814 | 786 | 2.31 | |||
| 15 | A' | 735 | 709 | 202.73 | |||
| 16 | A' | 475 | 458 | 20.60 | |||
| 17 | A' | 362 | 350 | 0.25 | |||
| 18 | A' | 259 | 250 | 0.22 | |||
| 19 | A" | 3624 | 3498 | 0.01 | |||
| 20 | A" | 3129 | 3020 | 1.78 | |||
| 21 | A" | 3108 | 3000 | 25.90 | |||
| 22 | A" | 3012 | 2908 | 54.31 | |||
| 23 | A" | 1530 | 1477 | 0.05 | |||
| 24 | A" | 1526 | 1473 | 3.16 | |||
| 25 | A" | 1441 | 1391 | 13.80 | |||
| 26 | A" | 1434 | 1384 | 11.32 | |||
| 27 | A" | 1274 | 1229 | 1.75 | |||
| 28 | A" | 1038 | 1002 | 0.71 | |||
| 29 | A" | 988 | 953 | 0.07 | |||
| 30 | A" | 956 | 923 | 0.58 | |||
| 31 | A" | 399 | 385 | 7.69 | |||
| 32 | A" | 270 | 261 | 46.36 | |||
| 33 | A" | 194 | 187 | 11.28 |
| A | B | C |
|---|---|---|
| 0.26840 | 0.25701 | 0.14987 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.383 | 0.000 |
| N2 | -1.416 | -0.120 | 0.000 |
| H3 | 0.046 | 1.498 | 0.000 |
| C4 | 0.706 | -0.135 | 1.285 |
| C5 | 0.706 | -0.135 | -1.285 |
| H6 | -1.939 | 0.128 | -0.845 |
| H7 | -1.939 | 0.128 | 0.845 |
| H8 | 0.688 | -1.239 | 1.295 |
| H9 | 0.688 | -1.239 | -1.295 |
| H10 | 1.755 | 0.212 | 1.317 |
| H11 | 1.755 | 0.212 | -1.317 |
| H12 | 0.194 | 0.233 | 2.194 |
| H13 | 0.194 | 0.233 | -2.194 |
| C1 | N2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5026 | 1.1158 | 1.5548 | 1.5548 | 2.1304 | 2.1304 | 2.1868 | 2.1868 | 2.2007 | 2.2007 | 2.2079 | 2.2079 | N2 | 1.5026 | 2.1803 | 2.4805 | 2.4805 | 1.0240 | 1.0240 | 2.7125 | 2.7125 | 3.4495 | 3.4495 | 2.7445 | 2.7445 | H3 | 1.1158 | 2.1803 | 2.1802 | 2.1802 | 2.5554 | 2.5554 | 3.0953 | 3.0953 | 2.5115 | 2.5115 | 2.5369 | 2.5369 | C4 | 1.5548 | 2.4805 | 2.1802 | 2.5695 | 3.4058 | 2.6941 | 1.1042 | 2.8059 | 1.1056 | 2.8268 | 1.1068 | 3.5357 | C5 | 1.5548 | 2.4805 | 2.1802 | 2.5695 | 2.6941 | 3.4058 | 2.8059 | 1.1042 | 2.8268 | 1.1056 | 3.5357 | 1.1068 | H6 | 2.1304 | 1.0240 | 2.5554 | 3.4058 | 2.6941 | 1.6896 | 3.6537 | 2.9958 | 4.2808 | 3.7248 | 3.7145 | 2.5264 | H7 | 2.1304 | 1.0240 | 2.5554 | 2.6941 | 3.4058 | 1.6896 | 2.9958 | 3.6537 | 3.7248 | 4.2808 | 2.5264 | 3.7145 | H8 | 2.1868 | 2.7125 | 3.0953 | 1.1042 | 2.8059 | 3.6537 | 2.9958 | 2.5895 | 1.8015 | 3.1728 | 1.7951 | 3.8192 | H9 | 2.1868 | 2.7125 | 3.0953 | 2.8059 | 1.1042 | 2.9958 | 3.6537 | 2.5895 | 3.1728 | 1.8015 | 3.8192 | 1.7951 | H10 | 2.2007 | 3.4495 | 2.5115 | 1.1056 | 2.8268 | 4.2808 | 3.7248 | 1.8015 | 3.1728 | 2.6342 | 1.7903 | 3.8426 | H11 | 2.2007 | 3.4495 | 2.5115 | 2.8268 | 1.1056 | 3.7248 | 4.2808 | 3.1728 | 1.8015 | 2.6342 | 3.8426 | 1.7903 | H12 | 2.2079 | 2.7445 | 2.5369 | 1.1068 | 3.5357 | 3.7145 | 2.5264 | 1.7951 | 3.8192 | 1.7903 | 3.8426 | 4.3885 | H13 | 2.2079 | 2.7445 | 2.5369 | 3.5357 | 1.1068 | 2.5264 | 3.7145 | 3.8192 | 1.7951 | 3.8426 | 1.7903 | 4.3885 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 113.603 | C1 | N2 | H7 | 113.603 | |
| C1 | C4 | H8 | 109.486 | C1 | C4 | H10 | 110.492 | |
| C1 | C4 | H12 | 110.989 | C1 | C5 | H9 | 109.486 | |
| C1 | C5 | H11 | 110.492 | C1 | C5 | H13 | 110.989 | |
| N2 | C1 | H3 | 111.902 | N2 | C1 | C4 | 108.437 | |
| N2 | C1 | C5 | 108.437 | H3 | C1 | C4 | 108.325 | |
| H3 | C1 | C5 | 108.325 | C4 | C1 | C5 | 111.445 | |
| H6 | N2 | H7 | 111.175 | H8 | C4 | H10 | 109.221 | |
| H8 | C4 | H12 | 108.559 | H9 | C5 | H11 | 109.221 | |
| H9 | C5 | H13 | 108.559 | H10 | C4 | H12 | 108.045 | |
| H11 | C5 | H13 | 108.045 |
Electronic state