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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 | C3V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -173.318161 |
| Energy at 298.15K | -173.328816 |
| HF Energy | -173.318161 |
| Nuclear repulsion energy | 137.616567 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A1 | 3094 | 2981 | 46.36 | |||
| 2 | A1 | 2955 | 2846 | 157.97 | |||
| 3 | A1 | 1567 | 1510 | 34.87 | |||
| 4 | A1 | 1518 | 1462 | 0.17 | |||
| 5 | A1 | 1221 | 1176 | 5.01 | |||
| 6 | A1 | 817 | 787 | 18.53 | |||
| 7 | A1 | 329 | 317 | 14.17 | |||
| 8 | A2 | 3137 | 3022 | 0.00 | |||
| 9 | A2 | 1557 | 1500 | 0.00 | |||
| 10 | A2 | 1081 | 1042 | 0.00 | |||
| 11 | A2 | 288 | 277 | 0.00 | |||
| 12 | E | 3143 | 3028 | 36.44 | |||
| 12 | E | 3143 | 3028 | 36.44 | |||
| 13 | E | 3090 | 2977 | 24.92 | |||
| 13 | E | 3090 | 2977 | 24.91 | |||
| 14 | E | 2941 | 2833 | 41.59 | |||
| 14 | E | 2941 | 2833 | 41.58 | |||
| 15 | E | 1578 | 1520 | 8.22 | |||
| 15 | E | 1578 | 1520 | 8.22 | |||
| 16 | E | 1544 | 1487 | 15.16 | |||
| 16 | E | 1544 | 1487 | 15.16 | |||
| 17 | E | 1479 | 1425 | 0.80 | |||
| 17 | E | 1479 | 1425 | 0.80 | |||
| 18 | E | 1313 | 1265 | 4.66 | |||
| 18 | E | 1313 | 1265 | 4.67 | |||
| 19 | E | 1146 | 1104 | 11.29 | |||
| 19 | E | 1146 | 1104 | 11.29 | |||
| 20 | E | 1068 | 1028 | 24.09 | |||
| 20 | E | 1068 | 1028 | 24.09 | |||
| 21 | E | 422 | 407 | 0.21 | |||
| 21 | E | 422 | 407 | 0.21 | |||
| 22 | E | 277 | 266 | 0.96 | |||
| 22 | E | 277 | 266 | 0.96 |
| A | B | C |
|---|---|---|
| 0.28634 | 0.28634 | 0.16195 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.372 |
| C2 | 0.000 | 1.400 | -0.062 |
| C3 | 1.212 | -0.700 | -0.062 |
| C4 | -1.212 | -0.700 | -0.062 |
| H5 | 0.000 | 1.512 | -1.165 |
| H6 | 1.310 | -0.756 | -1.165 |
| H7 | -1.310 | -0.756 | -1.165 |
| H8 | -0.889 | 1.902 | 0.335 |
| H9 | 0.889 | 1.902 | 0.335 |
| H10 | 2.091 | -0.181 | 0.335 |
| H11 | 1.202 | -1.721 | 0.335 |
| H12 | -1.202 | -1.721 | 0.335 |
| H13 | -2.091 | -0.181 | 0.335 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4656 | 1.4656 | 1.4656 | 2.1564 | 2.1564 | 2.1564 | 2.0994 | 2.0994 | 2.0994 | 2.0994 | 2.0994 | 2.0994 | C2 | 1.4656 | 2.4244 | 2.4244 | 1.1085 | 2.7530 | 2.7530 | 1.0954 | 1.0954 | 2.6515 | 3.3675 | 3.3675 | 2.6515 | C3 | 1.4656 | 2.4244 | 2.4244 | 2.7530 | 1.1085 | 2.7530 | 3.3675 | 2.6515 | 1.0954 | 1.0954 | 2.6515 | 3.3675 | C4 | 1.4656 | 2.4244 | 2.4244 | 2.7530 | 2.7530 | 1.1085 | 2.6515 | 3.3675 | 3.3675 | 2.6515 | 1.0954 | 1.0954 | H5 | 2.1564 | 1.1085 | 2.7530 | 2.7530 | 2.6192 | 2.6192 | 1.7868 | 1.7868 | 3.0808 | 3.7613 | 3.7613 | 3.0808 | H6 | 2.1564 | 2.7530 | 1.1085 | 2.7530 | 2.6192 | 2.6192 | 3.7613 | 3.0808 | 1.7868 | 1.7868 | 3.0808 | 3.7613 | H7 | 2.1564 | 2.7530 | 2.7530 | 1.1085 | 2.6192 | 2.6192 | 3.0808 | 3.7613 | 3.7613 | 3.0808 | 1.7868 | 1.7868 | H8 | 2.0994 | 1.0954 | 3.3675 | 2.6515 | 1.7868 | 3.7613 | 3.0808 | 1.7776 | 3.6358 | 4.1826 | 3.6358 | 2.4049 | H9 | 2.0994 | 1.0954 | 2.6515 | 3.3675 | 1.7868 | 3.0808 | 3.7613 | 1.7776 | 2.4049 | 3.6358 | 4.1826 | 3.6358 | H10 | 2.0994 | 2.6515 | 1.0954 | 3.3675 | 3.0808 | 1.7868 | 3.7613 | 3.6358 | 2.4049 | 1.7776 | 3.6358 | 4.1826 | H11 | 2.0994 | 3.3675 | 1.0954 | 2.6515 | 3.7613 | 1.7868 | 3.0808 | 4.1826 | 3.6358 | 1.7776 | 2.4049 | 3.6358 | H12 | 2.0994 | 3.3675 | 2.6515 | 1.0954 | 3.7613 | 3.0808 | 1.7868 | 3.6358 | 4.1826 | 3.6358 | 2.4049 | 1.7776 | H13 | 2.0994 | 2.6515 | 3.3675 | 1.0954 | 3.0808 | 3.7613 | 1.7868 | 2.4049 | 3.6358 | 4.1826 | 3.6358 | 1.7776 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 113.068 | N1 | C2 | H8 | 109.270 | |
| N1 | C2 | H9 | 109.270 | N1 | C3 | H6 | 113.068 | |
| N1 | C3 | H10 | 109.270 | N1 | C3 | H11 | 109.270 | |
| N1 | C4 | H7 | 113.068 | N1 | C4 | H12 | 109.270 | |
| N1 | C4 | H13 | 109.270 | C2 | N1 | C3 | 111.603 | |
| C2 | N1 | C4 | 111.603 | C3 | N1 | C4 | 111.603 | |
| H5 | C2 | H8 | 108.332 | H5 | C2 | H9 | 108.332 | |
| H6 | C3 | H10 | 108.332 | H6 | C3 | H11 | 108.332 | |
| H7 | C4 | H12 | 108.332 | H7 | C4 | H13 | 108.332 | |
| H8 | C2 | H9 | 108.466 | H10 | C3 | H11 | 108.466 | |
| H12 | C4 | H13 | 108.466 |