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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 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -170.801947 |
| Energy at 298.15K | -170.808551 |
| HF Energy | -170.147229 |
| Nuclear repulsion energy | 82.572038 |
| 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 | 3930 | 3713 | 26.22 | |||
| 2 | A | 3656 | 3454 | 3.07 | |||
| 3 | A | 3571 | 3374 | 1.60 | |||
| 4 | A | 3167 | 2992 | 26.26 | |||
| 5 | A | 3092 | 2921 | 51.36 | |||
| 6 | A | 1692 | 1599 | 26.03 | |||
| 7 | A | 1541 | 1455 | 0.06 | |||
| 8 | A | 1456 | 1376 | 43.19 | |||
| 9 | A | 1419 | 1341 | 0.42 | |||
| 10 | A | 1407 | 1329 | 4.92 | |||
| 11 | A | 1192 | 1126 | 30.04 | |||
| 12 | A | 1140 | 1077 | 37.09 | |||
| 13 | A | 1071 | 1012 | 206.41 | |||
| 14 | A | 927 | 876 | 3.64 | |||
| 15 | A | 860 | 813 | 139.02 | |||
| 16 | A | 491 | 464 | 46.32 | |||
| 17 | A | 392 | 371 | 92.07 | |||
| 18 | A | 287 | 271 | 67.50 |
| A | B | C |
|---|---|---|
| 1.29261 | 0.32234 | 0.28911 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 1.224 | -0.157 | -0.020 |
| C2 | -0.035 | 0.536 | 0.047 |
| O3 | -1.193 | -0.264 | -0.114 |
| H4 | 1.267 | -0.710 | -0.863 |
| H5 | 1.331 | -0.789 | 0.759 |
| H6 | -0.071 | 1.079 | 0.992 |
| H7 | -0.078 | 1.258 | -0.762 |
| H8 | -1.263 | -0.841 | 0.644 |
| N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
|---|---|---|---|---|---|---|---|---|
| N1 | 1.4386 | 2.4208 | 1.0092 | 1.0091 | 2.0568 | 2.0610 | 2.6631 | C2 | 1.4386 | 1.4169 | 2.0194 | 2.0321 | 1.0903 | 1.0856 | 1.9394 | O3 | 2.4208 | 1.4169 | 2.6098 | 2.7222 | 2.0704 | 1.9949 | 0.9557 | H4 | 1.0092 | 2.0194 | 2.6098 | 1.6259 | 2.9043 | 2.3857 | 2.9480 | H5 | 1.0091 | 2.0321 | 2.7222 | 1.6259 | 2.3474 | 2.9139 | 2.5972 | H6 | 2.0568 | 1.0903 | 2.0704 | 2.9043 | 2.3474 | 1.7639 | 2.2864 | H7 | 2.0610 | 1.0856 | 1.9949 | 2.3857 | 2.9139 | 1.7639 | 2.7908 | H8 | 2.6631 | 1.9394 | 0.9557 | 2.9480 | 2.5972 | 2.2864 | 2.7908 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | O3 | 115.933 | N1 | C2 | H6 | 108.049 | |
| N1 | C2 | H7 | 108.662 | C2 | N1 | H4 | 109.933 | |
| C2 | N1 | H5 | 111.023 | C2 | O3 | H8 | 108.074 | |
| O3 | C2 | H6 | 110.663 | O3 | C2 | H7 | 104.950 | |
| H4 | N1 | H5 | 107.343 | H6 | C2 | H7 | 108.325 |