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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 | C1 | 1A |
| hartrees | |
|---|---|
| Energy at 0K | -52.273474 |
| Energy at 298.15K | -52.281388 |
| HF Energy | -51.410154 |
| Nuclear repulsion energy | 123.037011 |
| Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
|---|---|---|---|---|---|---|---|
| 1 | A | 3720 | 3544 | 29.36 | |||
| 2 | A | 3579 | 3411 | 36.29 | |||
| 3 | A | 3277 | 3122 | 9.90 | |||
| 4 | A | 3183 | 3033 | 14.28 | |||
| 5 | A | 3174 | 3025 | 4.68 | |||
| 6 | A | 3160 | 3011 | 15.03 | |||
| 7 | A | 3070 | 2925 | 17.99 | |||
| 8 | A | 1742 | 1660 | 245.04 | |||
| 9 | A | 1669 | 1590 | 52.65 | |||
| 10 | A | 1650 | 1572 | 71.84 | |||
| 11 | A | 1528 | 1456 | 14.61 | |||
| 12 | A | 1508 | 1436 | 10.06 | |||
| 13 | A | 1465 | 1396 | 15.59 | |||
| 14 | A | 1444 | 1376 | 8.42 | |||
| 15 | A | 1400 | 1333 | 79.20 | |||
| 16 | A | 1242 | 1183 | 50.70 | |||
| 17 | A | 1108 | 1056 | 9.73 | |||
| 18 | A | 1076 | 1025 | 0.68 | |||
| 19 | A | 1032 | 983 | 5.55 | |||
| 20 | A | 967 | 921 | 1.99 | |||
| 21 | A | 871 | 830 | 54.53 | |||
| 22 | A | 802 | 764 | 10.65 | |||
| 23 | A | 752 | 716 | 5.39 | |||
| 24 | A | 684 | 652 | 16.68 | |||
| 25 | A | 575 | 548 | 58.56 | |||
| 26 | A | 557 | 530 | 26.56 | |||
| 27 | A | 516 | 492 | 24.58 | |||
| 28 | A | 457 | 436 | 173.70 | |||
| 29 | A | 366 | 349 | 0.95 | |||
| 30 | A | 300 | 286 | 5.26 | |||
| 31 | A | 254 | 242 | 6.22 | |||
| 32 | A | 166 | 158 | 0.25 | |||
| 33 | A | 78 | 74 | 4.06 |
| A | B | C |
|---|---|---|
| 0.17039 | 0.10948 | 0.07227 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -1.700 | 0.697 | 0.284 |
| H2 | -2.638 | 0.323 | 0.395 |
| H3 | -1.430 | 1.428 | 0.931 |
| C4 | 1.707 | -0.852 | 0.305 |
| H5 | 1.514 | -1.285 | 1.293 |
| H6 | 1.623 | -1.664 | -0.424 |
| H7 | 2.722 | -0.446 | 0.286 |
| C8 | 1.014 | 1.498 | -0.327 |
| H9 | 0.258 | 2.223 | -0.617 |
| H10 | 2.050 | 1.828 | -0.332 |
| C11 | -0.743 | -0.249 | -0.063 |
| O12 | -1.046 | -1.395 | -0.426 |
| C13 | 0.692 | 0.221 | -0.014 |
| N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | O12 | C13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0154 | 1.0128 | 3.7430 | 3.9086 | 4.1374 | 4.5680 | 2.8947 | 2.6412 | 3.9650 | 1.3893 | 2.3040 | 2.4572 | H2 | 1.0154 | 1.7224 | 4.5016 | 4.5415 | 4.7716 | 5.4159 | 3.9029 | 3.6084 | 4.9766 | 2.0307 | 2.4814 | 3.3561 | H3 | 1.0128 | 1.7224 | 3.9287 | 4.0200 | 4.5516 | 4.6014 | 2.7495 | 2.4247 | 3.7239 | 2.0665 | 3.1557 | 2.6179 | C4 | 3.7430 | 4.5016 | 3.9287 | 1.0960 | 1.0941 | 1.0938 | 2.5306 | 3.5225 | 2.7755 | 2.5503 | 2.8997 | 1.5112 | H5 | 3.9086 | 4.5415 | 4.0200 | 1.0960 | 1.7617 | 1.7833 | 3.2591 | 4.1874 | 3.5520 | 2.8296 | 3.0854 | 2.1568 | H6 | 4.1374 | 4.7716 | 4.5516 | 1.0941 | 1.7617 | 1.7877 | 3.2214 | 4.1241 | 3.5183 | 2.7807 | 2.6824 | 2.1417 | H7 | 4.5680 | 5.4159 | 4.6014 | 1.0938 | 1.7833 | 1.7877 | 2.6599 | 3.7433 | 2.4498 | 3.4889 | 3.9507 | 2.1581 | C8 | 2.8947 | 3.9029 | 2.7495 | 2.5306 | 3.2591 | 3.2214 | 2.6599 | 1.0866 | 1.0876 | 2.4915 | 3.5524 | 1.3537 | H9 | 2.6412 | 3.6084 | 2.4247 | 3.5225 | 4.1874 | 4.1241 | 3.7433 | 1.0866 | 1.8572 | 2.7241 | 3.8506 | 2.1357 | H10 | 3.9650 | 4.9766 | 3.7239 | 2.7755 | 3.5520 | 3.5183 | 2.4498 | 1.0876 | 1.8572 | 3.4909 | 4.4695 | 2.1275 | C11 | 1.3893 | 2.0307 | 2.0665 | 2.5503 | 2.8296 | 2.7807 | 3.4889 | 2.4915 | 2.7241 | 3.4909 | 1.2399 | 1.5110 | O12 | 2.3040 | 2.4814 | 3.1557 | 2.8997 | 3.0854 | 2.6824 | 3.9507 | 3.5524 | 3.8506 | 4.4695 | 1.2399 | 2.4086 | C13 | 2.4572 | 3.3561 | 2.6179 | 1.5112 | 2.1568 | 2.1417 | 2.1581 | 1.3537 | 2.1357 | 2.1275 | 1.5110 | 2.4086 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | H11 | H12 | 122.300 | C1 | H11 | H13 | 115.758 | |
| C2 | C1 | C3 | 116.251 | C2 | C1 | H11 | 114.333 | |
| C3 | C1 | H11 | 117.847 | C4 | H13 | H8 | 124.001 | |
| C4 | H13 | H11 | 115.098 | O5 | C4 | N6 | 107.100 | |
| O5 | C4 | H7 | 109.043 | O5 | C4 | H13 | 110.622 | |
| N6 | C4 | H7 | 109.590 | N6 | C4 | H13 | 109.545 | |
| H7 | C4 | H13 | 110.860 | H8 | H13 | H11 | 120.757 | |
| H9 | H8 | H10 | 117.341 | H9 | H8 | H13 | 121.754 | |
| H10 | H8 | H13 | 120.870 | H12 | H11 | H13 | 121.911 |