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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 | -285.872779 |
| Energy at 298.15K | -285.880799 |
| HF Energy | -284.931966 |
| Nuclear repulsion energy | 228.376235 |
| 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 | 3756 | 3569 | 33.54 | |||
| 2 | A | 3620 | 3440 | 37.76 | |||
| 3 | A | 3279 | 3116 | 7.91 | |||
| 4 | A | 3185 | 3027 | 12.39 | |||
| 5 | A | 3181 | 3022 | 2.56 | |||
| 6 | A | 3162 | 3004 | 11.32 | |||
| 7 | A | 3080 | 2927 | 13.99 | |||
| 8 | A | 1789 | 1699 | 222.25 | |||
| 9 | A | 1687 | 1603 | 25.13 | |||
| 10 | A | 1625 | 1544 | 96.38 | |||
| 11 | A | 1511 | 1436 | 16.51 | |||
| 12 | A | 1493 | 1418 | 9.19 | |||
| 13 | A | 1458 | 1385 | 18.26 | |||
| 14 | A | 1430 | 1359 | 13.51 | |||
| 15 | A | 1397 | 1327 | 67.15 | |||
| 16 | A | 1245 | 1183 | 45.37 | |||
| 17 | A | 1110 | 1055 | 6.83 | |||
| 18 | A | 1078 | 1025 | 0.22 | |||
| 19 | A | 1028 | 977 | 4.99 | |||
| 20 | A | 967 | 919 | 2.19 | |||
| 21 | A | 918 | 872 | 37.46 | |||
| 22 | A | 821 | 780 | 15.33 | |||
| 23 | A | 759 | 722 | 6.47 | |||
| 24 | A | 687 | 653 | 13.97 | |||
| 25 | A | 578 | 549 | 34.59 | |||
| 26 | A | 560 | 532 | 35.34 | |||
| 27 | A | 520 | 494 | 20.59 | |||
| 28 | A | 458 | 435 | 157.91 | |||
| 29 | A | 372 | 353 | 1.10 | |||
| 30 | A | 312 | 296 | 5.09 | |||
| 31 | A | 264 | 251 | 6.67 | |||
| 32 | A | 176 | 167 | 0.19 | |||
| 33 | A | 79 | 75 | 3.64 |
| A | B | C |
|---|---|---|
| 0.17316 | 0.11220 | 0.07279 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| N1 | -1.666 | 0.759 | 0.257 |
| H2 | -2.615 | 0.431 | 0.368 |
| H3 | -1.375 | 1.505 | 0.867 |
| C4 | 1.671 | -0.905 | 0.273 |
| H5 | 1.488 | -1.347 | 1.258 |
| H6 | 1.535 | -1.701 | -0.463 |
| H7 | 2.700 | -0.540 | 0.232 |
| C8 | 1.059 | 1.464 | -0.288 |
| H9 | 0.327 | 2.222 | -0.548 |
| H10 | 2.106 | 1.754 | -0.299 |
| C11 | -0.748 | -0.223 | -0.043 |
| O12 | -1.071 | -1.358 | -0.359 |
| C13 | 0.694 | 0.202 | -0.001 |
| N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | H10 | C11 | O12 | C13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| N1 | 1.0095 | 1.0070 | 3.7295 | 3.9229 | 4.1009 | 4.5554 | 2.8675 | 2.5997 | 3.9404 | 1.3778 | 2.2840 | 2.4390 | H2 | 1.0095 | 1.7143 | 4.4905 | 4.5595 | 4.7388 | 5.4044 | 3.8722 | 3.5630 | 4.9473 | 2.0206 | 2.4728 | 3.3373 | H3 | 1.0070 | 1.7143 | 3.9298 | 4.0606 | 4.5295 | 4.6035 | 2.6946 | 2.3261 | 3.6793 | 2.0516 | 3.1298 | 2.5948 | C4 | 3.7295 | 4.4905 | 3.9298 | 1.0946 | 1.0928 | 1.0924 | 2.5111 | 3.5014 | 2.7542 | 2.5331 | 2.8502 | 1.5021 | H5 | 3.9229 | 4.5595 | 4.0606 | 1.0946 | 1.7577 | 1.7812 | 3.2373 | 4.1651 | 3.5243 | 2.8204 | 3.0270 | 2.1485 | H6 | 4.1009 | 4.7388 | 4.5295 | 1.0928 | 1.7577 | 1.7855 | 3.2057 | 4.1052 | 3.5051 | 2.7515 | 2.6302 | 2.1313 | H7 | 4.5554 | 5.4044 | 4.6035 | 1.0924 | 1.7812 | 1.7855 | 2.6421 | 3.7239 | 2.4280 | 3.4730 | 3.9034 | 2.1512 | C8 | 2.8675 | 3.8722 | 2.6946 | 2.5111 | 3.2373 | 3.2057 | 2.6421 | 1.0851 | 1.0860 | 2.4845 | 3.5368 | 1.3449 | H9 | 2.5997 | 3.5630 | 2.3261 | 3.5014 | 4.1651 | 4.1052 | 3.7239 | 1.0851 | 1.8566 | 2.7178 | 3.8475 | 2.1242 | H10 | 3.9404 | 4.9473 | 3.6793 | 2.7542 | 3.5243 | 3.5051 | 2.4280 | 1.0860 | 1.8566 | 3.4807 | 4.4472 | 2.1185 | C11 | 1.3778 | 2.0206 | 2.0516 | 2.5331 | 2.8204 | 2.7515 | 3.4730 | 2.4845 | 2.7178 | 3.4807 | 1.2218 | 1.5040 | O12 | 2.2840 | 2.4728 | 3.1298 | 2.8502 | 3.0270 | 2.6302 | 3.9034 | 3.5368 | 3.8475 | 4.4472 | 1.2218 | 2.3830 | C13 | 2.4390 | 3.3373 | 2.5948 | 1.5021 | 2.1485 | 2.1313 | 2.1512 | 1.3449 | 2.1242 | 2.1185 | 1.5040 | 2.3830 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | H11 | H12 | 122.838 | C1 | H11 | H13 | 115.563 | |
| C2 | C1 | C3 | 116.460 | C2 | C1 | H11 | 114.767 | |
| C3 | C1 | H11 | 117.856 | C4 | H13 | H8 | 123.678 | |
| C4 | H13 | H11 | 114.842 | O5 | C4 | N6 | 106.940 | |
| O5 | C4 | H7 | 109.071 | O5 | C4 | H13 | 110.686 | |
| N6 | C4 | H7 | 109.589 | N6 | C4 | H13 | 109.422 | |
| H7 | C4 | H13 | 111.041 | H8 | H13 | H11 | 121.306 | |
| H9 | H8 | H10 | 117.555 | H9 | H8 | H13 | 121.525 | |
| H10 | H8 | H13 | 120.891 | H12 | H11 | H13 | 121.569 |