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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 | -134.872888 |
| Energy at 298.15K | -134.881080 |
| HF Energy | -134.297092 |
| Nuclear repulsion energy | 84.475032 |
| 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' | 3571 | 3398 | 1.26 | |||
| 2 | A' | 3170 | 3016 | 27.18 | |||
| 3 | A' | 3116 | 2965 | 43.91 | |||
| 4 | A' | 3005 | 2859 | 112.11 | |||
| 5 | A' | 1536 | 1461 | 2.56 | |||
| 6 | A' | 1515 | 1442 | 12.58 | |||
| 7 | A' | 1478 | 1406 | 0.53 | |||
| 8 | A' | 1279 | 1217 | 0.26 | |||
| 9 | A' | 1203 | 1145 | 7.97 | |||
| 10 | A' | 964 | 917 | 2.85 | |||
| 11 | A' | 803 | 764 | 109.44 | |||
| 12 | A' | 387 | 368 | 4.95 | |||
| 13 | A' | 276 | 262 | 2.27 | |||
| 14 | A" | 3170 | 3016 | 18.25 | |||
| 15 | A" | 3119 | 2967 | 15.73 | |||
| 16 | A" | 3006 | 2860 | 41.57 | |||
| 17 | A" | 1530 | 1456 | 10.35 | |||
| 18 | A" | 1503 | 1430 | 4.22 | |||
| 19 | A" | 1479 | 1407 | 4.97 | |||
| 20 | A" | 1451 | 1380 | 1.28 | |||
| 21 | A" | 1194 | 1136 | 29.60 | |||
| 22 | A" | 1114 | 1060 | 0.15 | |||
| 23 | A" | 1040 | 989 | 7.04 | |||
| 24 | A" | 231 | 220 | 0.09 |
| A | B | C |
|---|---|---|
| 1.14457 | 0.31649 | 0.27816 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.027 | 0.588 | 0.000 |
| H2 | -0.783 | 1.192 | 0.000 |
| C3 | 0.027 | -0.223 | 1.202 |
| C4 | 0.027 | -0.223 | -1.202 |
| H5 | -0.795 | -0.951 | 1.248 |
| H6 | -0.795 | -0.951 | -1.248 |
| H7 | 0.962 | -0.780 | 1.256 |
| H8 | 0.962 | -0.780 | -1.256 |
| H9 | -0.030 | 0.417 | 2.079 |
| H10 | -0.030 | 0.417 | -2.079 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0100 | 1.4501 | 1.4501 | 2.1447 | 2.1447 | 2.0791 | 2.0791 | 2.0867 | 2.0867 | H2 | 1.0100 | 2.0255 | 2.0255 | 2.4790 | 2.4790 | 2.9169 | 2.9169 | 2.3427 | 2.3427 | C3 | 1.4501 | 2.0255 | 2.4035 | 1.0985 | 2.6840 | 1.0894 | 2.6877 | 1.0877 | 3.3432 | C4 | 1.4501 | 2.0255 | 2.4035 | 2.6840 | 1.0985 | 2.6877 | 1.0894 | 3.3432 | 1.0877 | H5 | 2.1447 | 2.4790 | 1.0985 | 2.6840 | 2.4951 | 1.7655 | 3.0633 | 1.7740 | 3.6772 | H6 | 2.1447 | 2.4790 | 2.6840 | 1.0985 | 2.4951 | 3.0633 | 1.7655 | 3.6772 | 1.7740 | H7 | 2.0791 | 2.9169 | 1.0894 | 2.6877 | 1.7655 | 3.0633 | 2.5118 | 1.7592 | 3.6794 | H8 | 2.0791 | 2.9169 | 2.6877 | 1.0894 | 3.0633 | 1.7655 | 2.5118 | 3.6794 | 1.7592 | H9 | 2.0867 | 2.3427 | 1.0877 | 3.3432 | 1.7740 | 3.6772 | 1.7592 | 3.6794 | 4.1579 | H10 | 2.0867 | 2.3427 | 3.3432 | 1.0877 | 3.6772 | 1.7740 | 3.6794 | 1.7592 | 4.1579 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 113.891 | N1 | C3 | H7 | 109.083 | |
| N1 | C3 | H9 | 109.797 | N1 | C4 | H6 | 113.891 | |
| N1 | C4 | H8 | 109.083 | N1 | C4 | H10 | 109.797 | |
| H2 | N1 | C3 | 109.538 | H2 | N1 | C4 | 109.538 | |
| C3 | N1 | C4 | 111.938 | H5 | C3 | H7 | 107.595 | |
| H5 | C3 | H9 | 108.479 | H6 | C4 | H8 | 107.595 | |
| H6 | C4 | H10 | 108.479 | H7 | C3 | H9 | 107.807 | |
| H8 | C4 | H10 | 107.807 |