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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 | CS | 1A' |
| hartrees | |
|---|---|
| Energy at 0K | -134.714759 |
| Energy at 298.15K | -134.722987 |
| HF Energy | -134.237214 |
| Nuclear repulsion energy | 83.848917 |
| 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' | 3487 | 3330 | ||||
| 2 | A' | 3144 | 3002 | ||||
| 3 | A' | 3094 | 2954 | ||||
| 4 | A' | 2979 | 2844 | ||||
| 5 | A' | 1560 | 1490 | ||||
| 6 | A' | 1542 | 1472 | ||||
| 7 | A' | 1506 | 1438 | ||||
| 8 | A' | 1297 | 1239 | ||||
| 9 | A' | 1218 | 1163 | ||||
| 10 | A' | 964 | 921 | ||||
| 11 | A' | 833 | 796 | ||||
| 12 | A' | 398 | 380 | ||||
| 13 | A' | 284 | 271 | ||||
| 14 | A" | 3143 | 3001 | ||||
| 15 | A" | 3094 | 2955 | ||||
| 16 | A" | 2976 | 2841 | ||||
| 17 | A" | 1556 | 1485 | ||||
| 18 | A" | 1528 | 1459 | ||||
| 19 | A" | 1516 | 1448 | ||||
| 20 | A" | 1476 | 1409 | ||||
| 21 | A" | 1196 | 1142 | ||||
| 22 | A" | 1116 | 1066 | ||||
| 23 | A" | 1046 | 999 | ||||
| 24 | A" | 243 | 232 |
| A | B | C |
|---|---|---|
| 1.13004 | 0.31152 | 0.27424 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -0.028 | 0.598 | 0.000 |
| H2 | 0.817 | 1.172 | 0.000 |
| C3 | -0.028 | -0.226 | 1.210 |
| C4 | -0.028 | -0.226 | -1.210 |
| H5 | 0.794 | -0.967 | 1.252 |
| H6 | 0.794 | -0.967 | -1.252 |
| H7 | 0.040 | 0.422 | 2.092 |
| H8 | -0.977 | -0.775 | 1.265 |
| H9 | 0.040 | 0.422 | -2.092 |
| H10 | -0.977 | -0.775 | -1.265 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0218 | 1.4636 | 1.4636 | 2.1662 | 2.1662 | 2.1004 | 2.0944 | 2.1004 | 2.0944 | H2 | 1.0218 | 2.0329 | 2.0329 | 2.4789 | 2.4789 | 2.3543 | 2.9347 | 2.3543 | 2.9347 | C3 | 1.4636 | 2.0329 | 2.4196 | 1.1077 | 2.6991 | 1.0968 | 1.0981 | 3.3655 | 2.7070 | C4 | 1.4636 | 2.0329 | 2.4196 | 2.6991 | 1.1077 | 3.3655 | 2.7070 | 1.0968 | 1.0981 | H5 | 2.1662 | 2.4789 | 1.1077 | 2.6991 | 2.5038 | 1.7902 | 1.7818 | 3.6988 | 3.0839 | H6 | 2.1662 | 2.4789 | 2.6991 | 1.1077 | 2.5038 | 3.6988 | 3.0839 | 1.7902 | 1.7818 | H7 | 2.1004 | 2.3543 | 1.0968 | 3.3655 | 1.7902 | 3.6988 | 1.7754 | 4.1840 | 3.7065 | H8 | 2.0944 | 2.9347 | 1.0981 | 2.7070 | 1.7818 | 3.0839 | 1.7754 | 3.7065 | 2.5303 | H9 | 2.1004 | 2.3543 | 3.3655 | 1.0968 | 3.6988 | 1.7902 | 4.1840 | 3.7065 | 1.7754 | H10 | 2.0944 | 2.9347 | 2.7070 | 1.0981 | 3.0839 | 1.7818 | 3.7065 | 2.5303 | 1.7754 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 114.083 | N1 | C3 | H7 | 109.406 | |
| N1 | C3 | H9 | 23.172 | N1 | C4 | H6 | 114.083 | |
| N1 | C4 | H8 | 50.093 | N1 | C4 | H10 | 108.851 | |
| H2 | N1 | C3 | 108.444 | H2 | N1 | C4 | 108.444 | |
| C3 | N1 | C4 | 111.499 | H5 | C3 | H7 | 108.597 | |
| H5 | C3 | H9 | 98.697 | H6 | C4 | H8 | 99.165 | |
| H6 | C4 | H10 | 107.759 | H7 | C3 | H9 | 132.381 | |
| H8 | C4 | H10 | 68.990 |
Electronic state