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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 | -134.717606 |
| Energy at 298.15K | -134.725851 |
| HF Energy | -134.265658 |
| Nuclear repulsion energy | 84.225108 |
| 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' | 3574 | 3396 | 0.05 | |||
| 2 | A' | 3173 | 3015 | 39.04 | |||
| 3 | A' | 3120 | 2965 | 55.85 | |||
| 4 | A' | 3001 | 2852 | 131.29 | |||
| 5 | A' | 1559 | 1481 | 3.40 | |||
| 6 | A' | 1539 | 1463 | 15.22 | |||
| 7 | A' | 1507 | 1432 | 1.44 | |||
| 8 | A' | 1301 | 1236 | 1.15 | |||
| 9 | A' | 1217 | 1157 | 8.97 | |||
| 10 | A' | 971 | 922 | 1.76 | |||
| 11 | A' | 836 | 795 | 125.34 | |||
| 12 | A' | 400 | 380 | 5.05 | |||
| 13 | A' | 287 | 273 | 3.12 | |||
| 14 | A" | 3173 | 3015 | 19.26 | |||
| 15 | A" | 3122 | 2967 | 21.57 | |||
| 16 | A" | 2999 | 2850 | 45.57 | |||
| 17 | A" | 1555 | 1477 | 13.79 | |||
| 18 | A" | 1526 | 1450 | 3.35 | |||
| 19 | A" | 1515 | 1440 | 6.70 | |||
| 20 | A" | 1479 | 1405 | 0.01 | |||
| 21 | A" | 1203 | 1144 | 26.74 | |||
| 22 | A" | 1121 | 1066 | 0.30 | |||
| 23 | A" | 1053 | 1000 | 9.00 | |||
| 24 | A" | 236 | 224 | 0.17 |
| A | B | C |
|---|---|---|
| 1.13859 | 0.31451 | 0.27662 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.027 | 0.589 | 0.000 |
| H2 | -0.787 | 1.191 | 0.000 |
| C3 | 0.027 | -0.224 | 1.205 |
| C4 | 0.027 | -0.224 | -1.205 |
| H5 | -0.800 | -0.954 | 1.258 |
| H6 | -0.800 | -0.954 | -1.258 |
| H7 | 0.965 | -0.782 | 1.261 |
| H8 | 0.965 | -0.782 | -1.261 |
| H9 | -0.027 | 0.424 | 2.082 |
| H10 | -0.027 | 0.424 | -2.082 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0120 | 1.4536 | 1.4536 | 2.1554 | 2.1554 | 2.0861 | 2.0861 | 2.0895 | 2.0895 | H2 | 1.0120 | 2.0286 | 2.0286 | 2.4859 | 2.4859 | 2.9246 | 2.9246 | 2.3457 | 2.3457 | C3 | 1.4536 | 2.0286 | 2.4092 | 1.1037 | 2.6977 | 1.0934 | 2.6964 | 1.0921 | 3.3505 | C4 | 1.4536 | 2.0286 | 2.4092 | 2.6977 | 1.1037 | 2.6964 | 1.0934 | 3.3505 | 1.0921 | H5 | 2.1554 | 2.4859 | 1.1037 | 2.6977 | 2.5152 | 1.7733 | 3.0801 | 1.7818 | 3.6945 | H6 | 2.1554 | 2.4859 | 2.6977 | 1.1037 | 2.5152 | 3.0801 | 1.7733 | 3.6945 | 1.7818 | H7 | 2.0861 | 2.9246 | 1.0934 | 2.6964 | 1.7733 | 3.0801 | 2.5217 | 1.7644 | 3.6897 | H8 | 2.0861 | 2.9246 | 2.6964 | 1.0934 | 3.0801 | 1.7733 | 2.5217 | 3.6897 | 1.7644 | H9 | 2.0895 | 2.3457 | 1.0921 | 3.3505 | 1.7818 | 3.6945 | 1.7644 | 3.6897 | 4.1644 | H10 | 2.0895 | 2.3457 | 3.3505 | 1.0921 | 3.6945 | 1.7818 | 3.6897 | 1.7644 | 4.1644 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 114.187 | N1 | C3 | H7 | 109.164 | |
| N1 | C3 | H9 | 109.507 | N1 | C4 | H6 | 114.187 | |
| N1 | C4 | H8 | 109.164 | N1 | C4 | H10 | 109.507 | |
| H2 | N1 | C3 | 109.422 | H2 | N1 | C4 | 109.422 | |
| C3 | N1 | C4 | 111.936 | H5 | C3 | H7 | 107.633 | |
| H5 | C3 | H9 | 108.476 | H6 | C4 | H8 | 107.633 | |
| H6 | C4 | H10 | 108.476 | H7 | C3 | H9 | 107.668 | |
| H8 | C4 | H10 | 107.668 |
Electronic state