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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 | -247.524427 |
| Energy at 298.15K | -247.530514 |
| HF Energy | -246.712211 |
| Nuclear repulsion energy | 204.458305 |
| 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 | 3248 | 3094 | 4.20 | |||
| 2 | A1 | 3224 | 3071 | 5.50 | |||
| 3 | A1 | 3204 | 3052 | 6.13 | |||
| 4 | A1 | 1641 | 1563 | 13.79 | |||
| 5 | A1 | 1506 | 1434 | 3.60 | |||
| 6 | A1 | 1239 | 1180 | 1.10 | |||
| 7 | A1 | 1091 | 1039 | 4.60 | |||
| 8 | A1 | 1044 | 995 | 4.37 | |||
| 9 | A1 | 1007 | 959 | 7.40 | |||
| 10 | A1 | 599 | 571 | 4.11 | |||
| 11 | A2 | 984 | 937 | 0.00 | |||
| 12 | A2 | 901 | 858 | 0.00 | |||
| 13 | A2 | 380 | 362 | 0.00 | |||
| 14 | B1 | 986 | 939 | 0.07 | |||
| 15 | B1 | 943 | 898 | 0.11 | |||
| 16 | B1 | 742 | 706 | 28.30 | |||
| 17 | B1 | 714 | 680 | 32.59 | |||
| 18 | B1 | 407 | 388 | 3.08 | |||
| 19 | B2 | 3240 | 3087 | 20.03 | |||
| 20 | B2 | 3203 | 3051 | 22.10 | |||
| 21 | B2 | 1629 | 1552 | 2.86 | |||
| 22 | B2 | 1473 | 1403 | 18.54 | |||
| 23 | B2 | 1409 | 1342 | 3.43 | |||
| 24 | B2 | 1370 | 1305 | 0.02 | |||
| 25 | B2 | 1164 | 1109 | 1.06 | |||
| 26 | B2 | 1078 | 1027 | 0.08 | |||
| 27 | B2 | 655 | 624 | 0.52 |
| A | B | C |
|---|---|---|
| 0.19952 | 0.19022 | 0.09738 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.000 | 1.437 |
| C2 | 0.000 | 0.000 | -1.399 |
| C3 | 0.000 | 1.147 | 0.726 |
| C4 | 0.000 | -1.147 | 0.726 |
| C5 | 0.000 | 1.203 | -0.678 |
| C6 | 0.000 | -1.203 | -0.678 |
| H7 | 0.000 | 0.000 | -2.494 |
| H8 | 0.000 | 2.073 | 1.314 |
| H9 | 0.000 | -2.073 | 1.314 |
| H10 | 0.000 | 2.171 | -1.189 |
| H11 | 0.000 | -2.171 | -1.189 |
| N1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | |
|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 2.8362 | 1.3493 | 1.3493 | 2.4332 | 2.4332 | 3.9314 | 2.0770 | 2.0770 | 3.4076 | 3.4076 | C2 | 2.8362 | 2.4149 | 2.4149 | 1.4031 | 1.4031 | 1.0952 | 3.4145 | 3.4145 | 2.1813 | 2.1813 | C3 | 1.3493 | 2.4149 | 2.2937 | 1.4050 | 2.7376 | 3.4186 | 1.0972 | 3.2734 | 2.1721 | 3.8312 | C4 | 1.3493 | 2.4149 | 2.2937 | 2.7376 | 1.4050 | 3.4186 | 3.2734 | 1.0972 | 3.8312 | 2.1721 | C5 | 2.4332 | 1.4031 | 1.4050 | 2.7376 | 2.4068 | 2.1791 | 2.1732 | 3.8345 | 1.0947 | 3.4132 | C6 | 2.4332 | 1.4031 | 2.7376 | 1.4050 | 2.4068 | 2.1791 | 3.8345 | 2.1732 | 3.4132 | 1.0947 | H7 | 3.9314 | 1.0952 | 3.4186 | 3.4186 | 2.1791 | 2.1791 | 4.3360 | 4.3360 | 2.5332 | 2.5332 | H8 | 2.0770 | 3.4145 | 1.0972 | 3.2734 | 2.1732 | 3.8345 | 4.3360 | 4.1467 | 2.5050 | 4.9276 | H9 | 2.0770 | 3.4145 | 3.2734 | 1.0972 | 3.8345 | 2.1732 | 4.3360 | 4.1467 | 4.9276 | 2.5050 | H10 | 3.4076 | 2.1813 | 2.1721 | 3.8312 | 1.0947 | 3.4132 | 2.5332 | 2.5050 | 4.9276 | 4.3424 | H11 | 3.4076 | 2.1813 | 3.8312 | 2.1721 | 3.4132 | 1.0947 | 2.5332 | 4.9276 | 2.5050 | 4.3424 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | C3 | C5 | 124.102 | N1 | C3 | H8 | 115.818 | |
| N1 | C4 | C6 | 124.102 | N1 | C4 | H9 | 115.818 | |
| C2 | C5 | C3 | 118.635 | C2 | C5 | H10 | 121.197 | |
| C2 | C6 | C4 | 118.635 | C2 | C6 | H11 | 121.197 | |
| C3 | N1 | C4 | 116.410 | C3 | C5 | H10 | 120.168 | |
| C4 | C6 | H11 | 120.168 | C5 | C2 | C6 | 118.116 | |
| C5 | C2 | H7 | 120.942 | C5 | C3 | H8 | 120.080 | |
| C6 | C2 | H7 | 120.942 | C6 | C4 | H9 | 120.080 |