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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 | -187.398649 |
| Energy at 298.15K | -187.405959 |
| HF Energy | -186.969875 |
| Nuclear repulsion energy | 118.668034 |
| 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 | 3212 | 3067 | 2.19 | |||
| 2 | A1 | 3078 | 2939 | 7.36 | |||
| 3 | A1 | 1571 | 1500 | 0.04 | |||
| 4 | A1 | 1470 | 1404 | 14.19 | |||
| 5 | A1 | 1266 | 1209 | 6.03 | |||
| 6 | A1 | 1071 | 1023 | 12.75 | |||
| 7 | A1 | 758 | 724 | 1.10 | |||
| 8 | A1 | 359 | 343 | 0.64 | |||
| 9 | A2 | 3150 | 3008 | 0.00 | |||
| 10 | A2 | 1580 | 1509 | 0.00 | |||
| 11 | A2 | 1101 | 1052 | 0.00 | |||
| 12 | A2 | 441 | 421 | 0.00 | |||
| 13 | A2 | 102 | 97 | 0.00 | |||
| 14 | B1 | 3149 | 3007 | 30.27 | |||
| 15 | B1 | 1603 | 1530 | 25.29 | |||
| 16 | B1 | 969 | 926 | 0.97 | |||
| 17 | B1 | 202 | 193 | 0.08 | |||
| 18 | B2 | 3210 | 3065 | 24.28 | |||
| 19 | B2 | 3076 | 2937 | 0.12 | |||
| 20 | B2 | 1560 | 1490 | 13.24 | |||
| 21 | B2 | 1440 | 1375 | 0.67 | |||
| 22 | B2 | 1183 | 1130 | 4.37 | |||
| 23 | B2 | 828 | 790 | 14.80 | |||
| 24 | B2 | 576 | 550 | 0.00 |
| A | B | C |
|---|---|---|
| 0.50249 | 0.21434 | 0.15938 |
Point Group is C2v
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | 0.000 | 0.651 | 0.818 |
| N2 | 0.000 | -0.651 | 0.818 |
| C3 | 0.000 | 1.389 | -0.534 |
| C4 | 0.000 | -1.389 | -0.534 |
| H5 | 0.000 | 2.451 | -0.295 |
| H6 | 0.000 | -2.451 | -0.295 |
| H7 | 0.893 | 1.133 | -1.115 |
| H8 | -0.893 | 1.133 | -1.115 |
| H9 | -0.893 | -1.133 | -1.115 |
| H10 | 0.893 | -1.133 | -1.115 |
| N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.3013 | 1.5402 | 2.4468 | 2.1171 | 3.2957 | 2.1832 | 2.1832 | 2.7775 | 2.7775 | N2 | 1.3013 | 2.4468 | 1.5402 | 3.2957 | 2.1171 | 2.7775 | 2.7775 | 2.1832 | 2.1832 | C3 | 1.5402 | 2.4468 | 2.7777 | 1.0888 | 3.8475 | 1.0958 | 1.0958 | 2.7375 | 2.7375 | C4 | 2.4468 | 1.5402 | 2.7777 | 3.8475 | 1.0888 | 2.7375 | 2.7375 | 1.0958 | 1.0958 | H5 | 2.1171 | 3.2957 | 1.0888 | 3.8475 | 4.9025 | 1.7909 | 1.7909 | 3.7834 | 3.7834 | H6 | 3.2957 | 2.1171 | 3.8475 | 1.0888 | 4.9025 | 3.7834 | 3.7834 | 1.7909 | 1.7909 | H7 | 2.1832 | 2.7775 | 1.0958 | 2.7375 | 1.7909 | 3.7834 | 1.7859 | 2.8848 | 2.2656 | H8 | 2.1832 | 2.7775 | 1.0958 | 2.7375 | 1.7909 | 3.7834 | 1.7859 | 2.2656 | 2.8848 | H9 | 2.7775 | 2.1832 | 2.7375 | 1.0958 | 3.7834 | 1.7909 | 2.8848 | 2.2656 | 1.7859 | H10 | 2.7775 | 2.1832 | 2.7375 | 1.0958 | 3.7834 | 1.7909 | 2.2656 | 2.8848 | 1.7859 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| N1 | N2 | C4 | 118.639 | N1 | C3 | H5 | 105.999 | |
| N1 | C3 | H7 | 110.705 | N1 | C3 | H8 | 110.705 | |
| N2 | N1 | C3 | 118.639 | N2 | C4 | H6 | 105.999 | |
| N2 | C4 | H9 | 110.705 | N2 | C4 | H10 | 110.705 | |
| H5 | C3 | H7 | 110.126 | H5 | C3 | H8 | 110.126 | |
| H6 | C4 | H9 | 110.126 | H6 | C4 | H10 | 110.126 | |
| H7 | C3 | H8 | 109.151 | H9 | C4 | H10 | 109.151 |