| |
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 | -134.764026 |
| Energy at 298.15K | -134.772254 |
| HF Energy | -134.249934 |
| Nuclear repulsion energy | 83.722568 |
| 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' | 3523 | 3380 | 0.50 | |||
| 2 | A' | 3140 | 3013 | 39.13 | |||
| 3 | A' | 3090 | 2964 | 63.11 | |||
| 4 | A' | 2980 | 2859 | 127.47 | |||
| 5 | A' | 1517 | 1455 | 0.74 | |||
| 6 | A' | 1499 | 1438 | 8.71 | |||
| 7 | A' | 1474 | 1414 | 1.08 | |||
| 8 | A' | 1281 | 1229 | 0.67 | |||
| 9 | A' | 1204 | 1155 | 13.08 | |||
| 10 | A' | 968 | 929 | 1.40 | |||
| 11 | A' | 842 | 808 | 99.90 | |||
| 12 | A' | 394 | 378 | 3.77 | |||
| 13 | A' | 282 | 271 | 2.37 | |||
| 14 | A" | 3139 | 3012 | 25.60 | |||
| 15 | A" | 3090 | 2964 | 22.95 | |||
| 16 | A" | 2975 | 2854 | 43.17 | |||
| 17 | A" | 1524 | 1462 | 11.55 | |||
| 18 | A" | 1489 | 1429 | 1.45 | |||
| 19 | A" | 1481 | 1421 | 7.98 | |||
| 20 | A" | 1444 | 1385 | 5.41 | |||
| 21 | A" | 1202 | 1153 | 27.06 | |||
| 22 | A" | 1103 | 1058 | 0.67 | |||
| 23 | A" | 1033 | 991 | 5.69 | |||
| 24 | A" | 236 | 227 | 0.12 |
| A | B | C |
|---|---|---|
| 1.12385 | 0.31157 | 0.27440 |
Point Group is Cs
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.029 | 0.600 | 0.000 |
| H2 | -0.830 | 1.157 | 0.000 |
| C3 | 0.029 | -0.225 | 1.207 |
| C4 | 0.029 | -0.225 | -1.207 |
| H5 | -0.797 | -0.973 | 1.249 |
| H6 | -0.797 | -0.973 | -1.249 |
| H7 | 0.983 | -0.780 | 1.269 |
| H8 | 0.983 | -0.780 | -1.269 |
| H9 | -0.042 | 0.421 | 2.100 |
| H10 | -0.042 | 0.421 | -2.100 |
| N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0232 | 1.4622 | 1.4622 | 2.1720 | 2.1720 | 2.1039 | 2.1039 | 2.1090 | 2.1090 | H2 | 1.0232 | 2.0256 | 2.0256 | 2.4693 | 2.4693 | 2.9409 | 2.9409 | 2.3608 | 2.3608 | C3 | 1.4622 | 2.0256 | 2.4146 | 1.1153 | 2.6975 | 1.1062 | 2.7112 | 1.1043 | 3.3708 | C4 | 1.4622 | 2.0256 | 2.4146 | 2.6975 | 1.1153 | 2.7112 | 1.1062 | 3.3708 | 1.1043 | H5 | 2.1720 | 2.4693 | 1.1153 | 2.6975 | 2.4983 | 1.7908 | 3.0897 | 1.7999 | 3.7059 | H6 | 2.1720 | 2.4693 | 2.6975 | 1.1153 | 2.4983 | 3.0897 | 1.7908 | 3.7059 | 1.7999 | H7 | 2.1039 | 2.9409 | 1.1062 | 2.7112 | 1.7908 | 3.0897 | 2.5374 | 1.7848 | 3.7207 | H8 | 2.1039 | 2.9409 | 2.7112 | 1.1062 | 3.0897 | 1.7908 | 2.5374 | 3.7207 | 1.7848 | H9 | 2.1090 | 2.3608 | 1.1043 | 3.3708 | 1.7999 | 3.7059 | 1.7848 | 3.7207 | 4.2005 | H10 | 2.1090 | 2.3608 | 3.3708 | 1.1043 | 3.7059 | 1.7999 | 3.7207 | 1.7848 | 4.2005 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | H5 | 114.175 | N1 | C3 | H7 | 109.221 | |
| N1 | C3 | H9 | 109.734 | N1 | C4 | H6 | 114.175 | |
| N1 | C4 | H8 | 109.221 | N1 | C4 | H10 | 109.734 | |
| H2 | N1 | C3 | 107.866 | H2 | N1 | C4 | 107.866 | |
| C3 | N1 | C4 | 111.318 | H5 | C3 | H7 | 107.441 | |
| H5 | C3 | H9 | 108.370 | H6 | C4 | H8 | 107.441 | |
| H6 | C4 | H10 | 108.370 | H7 | C3 | H9 | 107.687 | |
| H8 | C4 | H10 | 107.687 |
Electronic state