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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 | C2V | 1A1 |
| hartrees | |
|---|---|
| Energy at 0K | -247.760123 |
| Energy at 298.15K | -247.766254 |
| HF Energy | -246.776342 |
| Nuclear repulsion energy | 206.255132 |
| 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 | 3243 | 3079 | 3.71 | |||
| 2 | A1 | 3219 | 3057 | 4.10 | |||
| 3 | A1 | 3200 | 3039 | 3.34 | |||
| 4 | A1 | 1632 | 1550 | 14.43 | |||
| 5 | A1 | 1508 | 1432 | 3.27 | |||
| 6 | A1 | 1242 | 1180 | 1.68 | |||
| 7 | A1 | 1094 | 1038 | 3.84 | |||
| 8 | A1 | 1048 | 995 | 6.45 | |||
| 9 | A1 | 1009 | 958 | 5.78 | |||
| 10 | A1 | 602 | 571 | 4.46 | |||
| 11 | A2 | 998 | 948 | 0.00 | |||
| 12 | A2 | 906 | 860 | 0.00 | |||
| 13 | A2 | 383 | 363 | 0.00 | |||
| 14 | B1 | 1008 | 957 | 0.01 | |||
| 15 | B1 | 953 | 905 | 0.07 | |||
| 16 | B1 | 759 | 721 | 10.64 | |||
| 17 | B1 | 726 | 689 | 60.41 | |||
| 18 | B1 | 414 | 393 | 3.72 | |||
| 19 | B2 | 3236 | 3072 | 16.76 | |||
| 20 | B2 | 3199 | 3038 | 19.80 | |||
| 21 | B2 | 1622 | 1540 | 2.93 | |||
| 22 | B2 | 1475 | 1400 | 20.57 | |||
| 23 | B2 | 1402 | 1331 | 1.91 | |||
| 24 | B2 | 1379 | 1310 | 0.10 | |||
| 25 | B2 | 1171 | 1112 | 1.30 | |||
| 26 | B2 | 1079 | 1025 | 0.14 | |||
| 27 | B2 | 658 | 625 | 0.38 |
| A | B | C |
|---|---|---|
| 0.20242 | 0.19403 | 0.09907 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 1.417 |
| C2 | 0.000 | 0.000 | -1.384 |
| C3 | 0.000 | 1.142 | 0.722 |
| C4 | 0.000 | -1.142 | 0.722 |
| C5 | 0.000 | 1.196 | -0.672 |
| C6 | 0.000 | -1.196 | -0.672 |
| H7 | 0.000 | 0.000 | -2.465 |
| H8 | 0.000 | 2.057 | 1.302 |
| H9 | 0.000 | -2.057 | 1.302 |
| H10 | 0.000 | 2.150 | -1.179 |
| H11 | 0.000 | -2.150 | -1.179 |
| N1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 2.8008 | 1.3372 | 1.3372 | 2.4068 | 2.4068 | 3.8825 | 2.0607 | 2.0607 | 3.3709 | 3.3709 | C2 | 2.8008 | 2.3953 | 2.3953 | 1.3918 | 1.3918 | 1.0817 | 3.3833 | 3.3833 | 2.1595 | 2.1595 | C3 | 1.3372 | 2.3953 | 2.2843 | 1.3943 | 2.7216 | 3.3856 | 1.0838 | 3.2518 | 2.1516 | 3.8014 | C4 | 1.3372 | 2.3953 | 2.2843 | 2.7216 | 1.3943 | 3.3856 | 3.2518 | 1.0838 | 3.8014 | 2.1516 | C5 | 2.4068 | 1.3918 | 1.3943 | 2.7216 | 2.3916 | 2.1559 | 2.1535 | 3.8051 | 1.0807 | 3.3839 | C6 | 2.4068 | 1.3918 | 2.7216 | 1.3943 | 2.3916 | 2.1559 | 3.8051 | 2.1535 | 3.3839 | 1.0807 | H7 | 3.8825 | 1.0817 | 3.3856 | 3.3856 | 2.1559 | 2.1559 | 4.2926 | 4.2926 | 2.5051 | 2.5051 | H8 | 2.0607 | 3.3833 | 1.0838 | 3.2518 | 2.1535 | 3.8051 | 4.2926 | 4.1149 | 2.4831 | 4.8845 | H9 | 2.0607 | 3.3833 | 3.2518 | 1.0838 | 3.8051 | 2.1535 | 4.2926 | 4.1149 | 4.8845 | 2.4831 | H10 | 3.3709 | 2.1595 | 2.1516 | 3.8014 | 1.0807 | 3.3839 | 2.5051 | 2.4831 | 4.8845 | 4.2996 | H11 | 3.3709 | 2.1595 | 3.8014 | 2.1516 | 3.3839 | 1.0807 | 2.5051 | 4.8845 | 2.4831 | 4.2996 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | C5 | 123.538 | N1 | C3 | H8 | 116.291 | |
| N1 | C4 | C6 | 123.538 | N1 | C4 | H9 | 116.291 | |
| C2 | C5 | C3 | 118.572 | C2 | C5 | H10 | 121.201 | |
| C2 | C6 | C4 | 118.572 | C2 | C6 | H11 | 121.201 | |
| C3 | N1 | C4 | 117.332 | C3 | C5 | H10 | 120.227 | |
| C4 | C6 | H11 | 120.227 | C5 | C2 | C6 | 118.448 | |
| C5 | C2 | H7 | 120.776 | C5 | C3 | H8 | 120.171 | |
| C6 | C2 | H7 | 120.776 | C6 | C4 | H9 | 120.171 |