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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 | -196.158797 |
| Energy at 298.15K | -196.171025 |
| HF Energy | -195.163582 |
| Nuclear repulsion energy | 187.997006 |
| 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 | 3272 | 3083 | 159.22 | |||
| 2 | A | 3255 | 3067 | 30.10 | |||
| 3 | A | 3254 | 3066 | 43.08 | |||
| 4 | A | 3252 | 3064 | 20.31 | |||
| 5 | A | 3238 | 3051 | 51.69 | |||
| 6 | A | 3225 | 3039 | 70.95 | |||
| 7 | A | 3207 | 3021 | 50.51 | |||
| 8 | A | 3204 | 3019 | 11.96 | |||
| 9 | A | 3199 | 3014 | 42.35 | |||
| 10 | A | 3196 | 3011 | 23.66 | |||
| 11 | A | 1676 | 1579 | 0.03 | |||
| 12 | A | 1648 | 1553 | 0.71 | |||
| 13 | A | 1647 | 1552 | 1.01 | |||
| 14 | A | 1638 | 1544 | 3.49 | |||
| 15 | A | 1632 | 1537 | 0.02 | |||
| 16 | A | 1497 | 1411 | 0.35 | |||
| 17 | A | 1496 | 1409 | 0.42 | |||
| 18 | A | 1484 | 1398 | 0.04 | |||
| 19 | A | 1460 | 1375 | 0.45 | |||
| 20 | A | 1443 | 1360 | 0.01 | |||
| 21 | A | 1403 | 1322 | 0.87 | |||
| 22 | A | 1358 | 1279 | 0.61 | |||
| 23 | A | 1354 | 1275 | 0.28 | |||
| 24 | A | 1327 | 1250 | 0.61 | |||
| 25 | A | 1305 | 1230 | 0.01 | |||
| 26 | A | 1136 | 1070 | 0.02 | |||
| 27 | A | 1117 | 1052 | 0.01 | |||
| 28 | A | 1088 | 1025 | 0.37 | |||
| 29 | A | 1054 | 993 | 0.91 | |||
| 30 | A | 973 | 917 | 1.58 | |||
| 31 | A | 968 | 912 | 1.46 | |||
| 32 | A | 941 | 887 | 0.23 | |||
| 33 | A | 941 | 887 | 0.24 | |||
| 34 | A | 890 | 838 | 0.12 | |||
| 35 | A | 830 | 782 | 0.43 | |||
| 36 | A | 663 | 625 | 0.06 | |||
| 37 | A | 589 | 555 | 0.52 | |||
| 38 | A | 280 | 264 | 0.00 | |||
| 39 | A | 23 | 22 | 0.00 |
| A | B | C |
|---|---|---|
| 0.21815 | 0.21802 | 0.12645 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 0.659 | -1.058 | 0.266 |
| C2 | 0.137 | 1.275 | 0.130 |
| C3 | -1.198 | 0.500 | 0.015 |
| C4 | -0.810 | -0.986 | -0.159 |
| C5 | 1.223 | 0.263 | -0.252 |
| H6 | 0.294 | 1.601 | 1.164 |
| H7 | 0.157 | 2.174 | -0.493 |
| H8 | -1.796 | 0.852 | -0.831 |
| H9 | -1.809 | 0.644 | 0.911 |
| H10 | -0.892 | -1.275 | -1.213 |
| H11 | -1.456 | -1.661 | 0.410 |
| H12 | 1.176 | -1.939 | -0.125 |
| H13 | 0.735 | -1.087 | 1.360 |
| H14 | 1.327 | 0.212 | -1.343 |
| H15 | 2.205 | 0.514 | 0.161 |
| C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 2.3946 | 2.4368 | 1.5306 | 1.5269 | 2.8299 | 3.3574 | 3.2979 | 3.0662 | 2.1541 | 2.2035 | 1.0945 | 1.0969 | 2.1556 | 2.2072 | C2 | 2.3946 | 1.5482 | 2.4682 | 1.5328 | 1.0953 | 1.0940 | 2.1997 | 2.1894 | 3.0604 | 3.3519 | 3.3881 | 2.7291 | 2.1715 | 2.2037 | C3 | 2.4368 | 1.5482 | 1.5454 | 2.4471 | 2.1817 | 2.2132 | 1.0939 | 1.0940 | 2.1794 | 2.2116 | 3.4070 | 2.8397 | 2.8810 | 3.4061 | C4 | 1.5306 | 2.4682 | 1.5454 | 2.3874 | 3.1081 | 3.3212 | 2.1911 | 2.1909 | 1.0956 | 1.0941 | 2.2034 | 2.1691 | 2.7201 | 3.3822 | C5 | 1.5269 | 1.5328 | 2.4471 | 2.3874 | 2.1582 | 2.2009 | 3.1296 | 3.2692 | 2.7861 | 3.3637 | 2.2066 | 2.1582 | 1.0968 | 1.0945 | H6 | 2.8299 | 1.0953 | 2.1817 | 3.1081 | 2.1582 | 1.7589 | 2.9847 | 2.3239 | 3.9149 | 3.7774 | 3.8696 | 2.7304 | 3.0462 | 2.4163 | H7 | 3.3574 | 1.0940 | 2.2132 | 3.3212 | 2.2009 | 1.7589 | 2.3826 | 2.8597 | 3.6761 | 4.2571 | 4.2535 | 3.7945 | 2.4368 | 2.7157 | H8 | 3.2979 | 2.1997 | 1.0939 | 2.1911 | 3.1296 | 2.9847 | 2.3826 | 1.7544 | 2.3421 | 2.8232 | 4.1381 | 3.8684 | 3.2282 | 4.1356 | H9 | 3.0662 | 2.1894 | 1.0940 | 2.1909 | 3.2692 | 2.3239 | 2.8597 | 1.7544 | 3.0055 | 2.3851 | 4.0815 | 3.1094 | 3.8854 | 4.0850 | H10 | 2.1541 | 3.0604 | 2.1794 | 1.0956 | 2.7861 | 3.9149 | 3.6761 | 2.3421 | 3.0055 | 1.7607 | 2.4298 | 3.0502 | 2.6742 | 3.8314 | H11 | 2.2035 | 3.3519 | 2.2116 | 1.0941 | 3.3637 | 3.7774 | 4.2571 | 2.8232 | 2.3851 | 1.7607 | 2.7003 | 2.4561 | 3.7843 | 4.2651 | H12 | 1.0945 | 3.3881 | 3.4070 | 2.2034 | 2.2066 | 3.8696 | 4.2535 | 4.1381 | 4.0815 | 2.4298 | 2.7003 | 1.7685 | 2.4765 | 2.6755 | H13 | 1.0969 | 2.7291 | 2.8397 | 2.1691 | 2.1582 | 2.7304 | 3.7945 | 3.8684 | 3.1094 | 3.0502 | 2.4561 | 1.7685 | 3.0561 | 2.4816 | H14 | 2.1556 | 2.1715 | 2.8810 | 2.7201 | 1.0968 | 3.0462 | 2.4368 | 3.2282 | 3.8854 | 2.6742 | 3.7843 | 2.4765 | 3.0561 | 1.7674 | H15 | 2.2072 | 2.2037 | 3.4061 | 3.3822 | 1.0945 | 2.4163 | 2.7157 | 4.1356 | 4.0850 | 3.8314 | 4.2651 | 2.6755 | 2.4816 | 1.7674 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | C4 | C3 | 105.073 | C1 | C4 | H10 | 109.343 | |
| C1 | C4 | H11 | 112.843 | C1 | C5 | C2 | 103.445 | |
| C1 | C5 | H14 | 109.551 | C1 | C5 | H15 | 113.407 | |
| C2 | C3 | C4 | 106.015 | C2 | C3 | H8 | 111.551 | |
| C2 | C3 | H9 | 110.673 | C2 | C5 | H14 | 110.229 | |
| C2 | C5 | H15 | 112.835 | C3 | C2 | C5 | 105.420 | |
| C3 | C2 | H6 | 110.039 | C3 | C2 | H7 | 112.515 | |
| C3 | C4 | H10 | 110.037 | C3 | C4 | H11 | 112.589 | |
| C4 | C1 | C5 | 103.145 | C4 | C1 | H12 | 112.952 | |
| C4 | C1 | H13 | 110.200 | C4 | C3 | H8 | 111.007 | |
| C4 | C3 | H9 | 111.095 | C5 | C1 | H12 | 113.382 | |
| C5 | C1 | H13 | 109.713 | C5 | C2 | H6 | 109.520 | |
| C5 | C2 | H7 | 112.513 | H6 | C2 | H7 | 106.844 | |
| H8 | C3 | H9 | 106.577 | H10 | C4 | H11 | 106.952 | |
| H12 | C1 | H13 | 107.423 | H14 | C5 | H15 | 107.350 |