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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 | -173.608554 |
| Energy at 298.15K | -173.618903 |
| HF Energy | -173.235471 |
| Nuclear repulsion energy | 133.249816 |
| 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' | 3499 | 3370 | 1.22 | |||
| 2 | A' | 3136 | 3020 | 76.35 | |||
| 3 | A' | 3113 | 2998 | 68.59 | |||
| 4 | A' | 3016 | 2904 | 9.80 | |||
| 5 | A' | 2958 | 2849 | 92.43 | |||
| 6 | A' | 1711 | 1648 | 45.01 | |||
| 7 | A' | 1548 | 1491 | 12.90 | |||
| 8 | A' | 1536 | 1480 | 4.81 | |||
| 9 | A' | 1457 | 1403 | 14.66 | |||
| 10 | A' | 1400 | 1348 | 28.86 | |||
| 11 | A' | 1236 | 1191 | 11.77 | |||
| 12 | A' | 1175 | 1132 | 11.90 | |||
| 13 | A' | 1002 | 965 | 7.01 | |||
| 14 | A' | 814 | 784 | 2.10 | |||
| 15 | A' | 733 | 706 | 204.26 | |||
| 16 | A' | 475 | 458 | 20.72 | |||
| 17 | A' | 363 | 349 | 0.26 | |||
| 18 | A' | 259 | 249 | 0.21 | |||
| 19 | A" | 3626 | 3493 | 0.01 | |||
| 20 | A" | 3130 | 3014 | 1.81 | |||
| 21 | A" | 3109 | 2994 | 26.17 | |||
| 22 | A" | 3013 | 2902 | 54.85 | |||
| 23 | A" | 1530 | 1474 | 0.06 | |||
| 24 | A" | 1526 | 1469 | 3.16 | |||
| 25 | A" | 1441 | 1388 | 13.51 | |||
| 26 | A" | 1434 | 1381 | 11.55 | |||
| 27 | A" | 1274 | 1227 | 1.76 | |||
| 28 | A" | 1038 | 1000 | 0.68 | |||
| 29 | A" | 988 | 951 | 0.07 | |||
| 30 | A" | 957 | 921 | 0.57 | |||
| 31 | A" | 399 | 385 | 7.65 | |||
| 32 | A" | 271 | 261 | 46.44 | |||
| 33 | A" | 194 | 187 | 11.03 |
| A | B | C |
|---|---|---|
| 0.26833 | 0.25687 | 0.14980 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.000 | 0.383 | 0.000 |
| N2 | -1.416 | -0.119 | 0.000 |
| H3 | 0.046 | 1.498 | 0.000 |
| C4 | 0.706 | -0.135 | 1.285 |
| C5 | 0.706 | -0.135 | -1.285 |
| H6 | -1.940 | 0.127 | -0.845 |
| H7 | -1.940 | 0.127 | 0.845 |
| H8 | 0.689 | -1.240 | 1.295 |
| H9 | 0.689 | -1.240 | -1.295 |
| H10 | 1.755 | 0.213 | 1.318 |
| H11 | 1.755 | 0.213 | -1.318 |
| H12 | 0.194 | 0.233 | 2.195 |
| H13 | 0.194 | 0.233 | -2.195 |
| C1 | N2 | H3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.5026 | 1.1158 | 1.5552 | 1.5552 | 2.1310 | 2.1310 | 2.1874 | 2.1874 | 2.2013 | 2.2013 | 2.2083 | 2.2083 | N2 | 1.5026 | 2.1802 | 2.4810 | 2.4810 | 1.0239 | 1.0239 | 2.7136 | 2.7136 | 3.4501 | 3.4501 | 2.7447 | 2.7447 | H3 | 1.1158 | 2.1802 | 2.1805 | 2.1805 | 2.5566 | 2.5566 | 3.0958 | 3.0958 | 2.5117 | 2.5117 | 2.5374 | 2.5374 | C4 | 1.5552 | 2.4810 | 2.1805 | 2.5704 | 3.4066 | 2.6946 | 1.1043 | 2.8067 | 1.1057 | 2.8280 | 1.1068 | 3.5366 | C5 | 1.5552 | 2.4810 | 2.1805 | 2.5704 | 2.6946 | 3.4066 | 2.8067 | 1.1043 | 2.8280 | 1.1057 | 3.5366 | 1.1068 | H6 | 2.1310 | 1.0239 | 2.5566 | 3.4066 | 2.6946 | 1.6899 | 3.6545 | 2.9964 | 4.2818 | 3.7256 | 3.7151 | 2.5268 | H7 | 2.1310 | 1.0239 | 2.5566 | 2.6946 | 3.4066 | 1.6899 | 2.9964 | 3.6545 | 3.7256 | 4.2818 | 2.5268 | 3.7151 | H8 | 2.1874 | 2.7136 | 3.0958 | 1.1043 | 2.8067 | 3.6545 | 2.9964 | 2.5903 | 1.8016 | 3.1739 | 1.7951 | 3.8200 | H9 | 2.1874 | 2.7136 | 3.0958 | 2.8067 | 1.1043 | 2.9964 | 3.6545 | 2.5903 | 3.1739 | 1.8016 | 3.8200 | 1.7951 | H10 | 2.2013 | 3.4501 | 2.5117 | 1.1057 | 2.8280 | 4.2818 | 3.7256 | 1.8016 | 3.1739 | 2.6358 | 1.7905 | 3.8439 | H11 | 2.2013 | 3.4501 | 2.5117 | 2.8280 | 1.1057 | 3.7256 | 4.2818 | 3.1739 | 1.8016 | 2.6358 | 3.8439 | 1.7905 | H12 | 2.2083 | 2.7447 | 2.5374 | 1.1068 | 3.5366 | 3.7151 | 2.5268 | 1.7951 | 3.8200 | 1.7905 | 3.8439 | 4.3894 | H13 | 2.2083 | 2.7447 | 2.5374 | 3.5366 | 1.1068 | 2.5268 | 3.7151 | 3.8200 | 1.7951 | 3.8439 | 1.7905 | 4.3894 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | N2 | H6 | 113.665 | C1 | N2 | H7 | 113.665 | |
| C1 | C4 | H8 | 109.495 | C1 | C4 | H10 | 110.498 | |
| C1 | C4 | H12 | 110.985 | C1 | C5 | H9 | 109.495 | |
| C1 | C5 | H11 | 110.498 | C1 | C5 | H13 | 110.985 | |
| N2 | C1 | H3 | 111.894 | N2 | C1 | C4 | 108.445 | |
| N2 | C1 | C5 | 108.445 | H3 | C1 | C4 | 108.318 | |
| H3 | C1 | C5 | 108.318 | C4 | C1 | C5 | 111.453 | |
| H6 | N2 | H7 | 111.222 | H8 | C4 | H10 | 109.215 | |
| H8 | C4 | H12 | 108.554 | H9 | C5 | H11 | 109.215 | |
| H9 | C5 | H13 | 108.554 | H10 | C4 | H12 | 108.045 | |
| H11 | C5 | H13 | 108.045 |
Electronic state