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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 | -172.693773 |
| Energy at 298.15K | -172.704424 |
| HF Energy | -172.307979 |
| Nuclear repulsion energy | 136.389116 |
| 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 | 3112 | 2961 | 51.53 | |||
| 2 | A1 | 2984 | 2838 | 140.57 | |||
| 3 | A1 | 1601 | 1523 | 19.67 | |||
| 4 | A1 | 1545 | 1470 | 0.10 | |||
| 5 | A1 | 1245 | 1185 | 7.26 | |||
| 6 | A1 | 775 | 738 | 15.70 | |||
| 7 | A1 | 347 | 330 | 13.23 | |||
| 8 | A2 | 3154 | 3000 | 0.00 | |||
| 9 | A2 | 1599 | 1521 | 0.00 | |||
| 10 | A2 | 1093 | 1040 | 0.00 | |||
| 11 | A2 | 287 | 273 | 0.00 | |||
| 12 | E | 3160 | 3006 | 39.18 | |||
| 12 | E | 3160 | 3006 | 39.18 | |||
| 13 | E | 3109 | 2957 | 22.74 | |||
| 13 | E | 3109 | 2957 | 22.74 | |||
| 14 | E | 2977 | 2832 | 28.97 | |||
| 14 | E | 2977 | 2832 | 28.97 | |||
| 15 | E | 1612 | 1534 | 3.02 | |||
| 15 | E | 1612 | 1534 | 3.02 | |||
| 16 | E | 1583 | 1506 | 11.94 | |||
| 16 | E | 1583 | 1506 | 11.94 | |||
| 17 | E | 1507 | 1434 | 0.27 | |||
| 17 | E | 1507 | 1434 | 0.27 | |||
| 18 | E | 1309 | 1245 | 3.23 | |||
| 18 | E | 1309 | 1245 | 3.23 | |||
| 19 | E | 1164 | 1107 | 10.96 | |||
| 19 | E | 1164 | 1107 | 10.96 | |||
| 20 | E | 1037 | 987 | 22.35 | |||
| 20 | E | 1037 | 987 | 22.35 | |||
| 21 | E | 421 | 400 | 0.16 | |||
| 21 | E | 421 | 400 | 0.16 | |||
| 22 | E | 278 | 264 | 0.69 | |||
| 22 | E | 278 | 264 | 0.69 |
| A | B | C |
|---|---|---|
| 0.28047 | 0.28047 | 0.15900 |
Point Group is C3v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 0.395 |
| C2 | 0.000 | 1.416 | -0.067 |
| C3 | 1.226 | -0.708 | -0.067 |
| C4 | -1.226 | -0.708 | -0.067 |
| H5 | 0.000 | 1.509 | -1.170 |
| H6 | 1.307 | -0.755 | -1.170 |
| H7 | -1.307 | -0.755 | -1.170 |
| H8 | -0.890 | 1.916 | 0.326 |
| H9 | 0.890 | 1.916 | 0.326 |
| H10 | 2.105 | -0.187 | 0.326 |
| H11 | 1.214 | -1.729 | 0.326 |
| H12 | -1.214 | -1.729 | 0.326 |
| H13 | -2.105 | -0.187 | 0.326 |
| X14 | 0.000 | 0.000 | 1.395 |
| N1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | X14 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.4893 | 1.4893 | 1.4893 | 2.1745 | 2.1745 | 2.1745 | 2.1142 | 2.1142 | 2.1142 | 2.1142 | 2.1142 | 2.1142 | 1.0000 | C2 | 1.4893 | 2.4518 | 2.4518 | 1.1065 | 2.7630 | 2.7630 | 1.0947 | 1.0947 | 2.6745 | 3.3940 | 3.3940 | 2.6745 | 2.0355 | C3 | 1.4893 | 2.4518 | 2.4518 | 2.7630 | 1.1065 | 2.7630 | 3.3940 | 2.6745 | 1.0947 | 1.0947 | 2.6745 | 3.3940 | 2.0355 | C4 | 1.4893 | 2.4518 | 2.4518 | 2.7630 | 2.7630 | 1.1065 | 2.6745 | 3.3940 | 3.3940 | 2.6745 | 1.0947 | 1.0947 | 2.0355 | H5 | 2.1745 | 1.1065 | 2.7630 | 2.7630 | 2.6145 | 2.6145 | 1.7877 | 1.7877 | 3.0896 | 3.7685 | 3.7685 | 3.0896 | 2.9764 | H6 | 2.1745 | 2.7630 | 1.1065 | 2.7630 | 2.6145 | 2.6145 | 3.7685 | 3.0896 | 1.7877 | 1.7877 | 3.0896 | 3.7685 | 2.9764 | H7 | 2.1745 | 2.7630 | 2.7630 | 1.1065 | 2.6145 | 2.6145 | 3.0896 | 3.7685 | 3.7685 | 3.0896 | 1.7877 | 1.7877 | 2.9764 | H8 | 2.1142 | 1.0947 | 3.3940 | 2.6745 | 1.7877 | 3.7685 | 3.0896 | 1.7809 | 3.6600 | 4.2096 | 3.6600 | 2.4287 | 2.3683 | H9 | 2.1142 | 1.0947 | 2.6745 | 3.3940 | 1.7877 | 3.0896 | 3.7685 | 1.7809 | 2.4287 | 3.6600 | 4.2096 | 3.6600 | 2.3683 | H10 | 2.1142 | 2.6745 | 1.0947 | 3.3940 | 3.0896 | 1.7877 | 3.7685 | 3.6600 | 2.4287 | 1.7809 | 3.6600 | 4.2096 | 2.3683 | H11 | 2.1142 | 3.3940 | 1.0947 | 2.6745 | 3.7685 | 1.7877 | 3.0896 | 4.2096 | 3.6600 | 1.7809 | 2.4287 | 3.6600 | 2.3683 | H12 | 2.1142 | 3.3940 | 2.6745 | 1.0947 | 3.7685 | 3.0896 | 1.7877 | 3.6600 | 4.2096 | 3.6600 | 2.4287 | 1.7809 | 2.3683 | H13 | 2.1142 | 2.6745 | 3.3940 | 1.0947 | 3.0896 | 3.7685 | 1.7877 | 2.4287 | 3.6600 | 4.2096 | 3.6600 | 1.7809 | 2.3683 | X14 | 1.0000 | 2.0355 | 2.0355 | 2.0355 | 2.9764 | 2.9764 | 2.9764 | 2.3683 | 2.3683 | 2.3683 | 2.3683 | 2.3683 | 2.3683 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C2 | H5 | 112.975 | N1 | C2 | H8 | 108.855 | |
| N1 | C2 | H9 | 108.855 | N1 | C3 | H6 | 112.975 | |
| N1 | C3 | H10 | 108.855 | N1 | C3 | H11 | 108.855 | |
| N1 | C4 | H7 | 112.975 | N1 | C4 | H12 | 108.855 | |
| N1 | C4 | H13 | 108.855 | C2 | N1 | C3 | 110.803 | |
| C2 | N1 | C4 | 110.803 | C2 | N1 | X14 | 108.104 | |
| C3 | N1 | C4 | 110.803 | C3 | N1 | X14 | 108.104 | |
| C4 | N1 | X14 | 108.104 | H5 | C2 | H8 | 108.611 | |
| H5 | C2 | H9 | 108.611 | H6 | C3 | H10 | 108.611 | |
| H6 | C3 | H11 | 108.611 | H7 | C4 | H12 | 108.611 | |
| H7 | C4 | H13 | 108.611 | H8 | C2 | H9 | 108.861 | |
| H10 | C3 | H11 | 108.861 | H12 | C4 | H13 | 108.861 |
Electronic state