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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 | -42.913521 |
| Energy at 298.15K | -42.922023 |
| HF Energy | -42.256198 |
| Nuclear repulsion energy | 99.835713 |
| 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 | 3312 | 3145 | 10.51 | |||
| 2 | A | 3211 | 3049 | 29.16 | |||
| 3 | A | 3211 | 3048 | 3.49 | |||
| 4 | A | 3202 | 3040 | 22.70 | |||
| 5 | A | 3174 | 3014 | 20.07 | |||
| 6 | A | 3165 | 3005 | 55.33 | |||
| 7 | A | 3087 | 2930 | 28.48 | |||
| 8 | A | 3071 | 2916 | 58.31 | |||
| 9 | A | 1728 | 1641 | 82.90 | |||
| 10 | A | 1533 | 1455 | 2.50 | |||
| 11 | A | 1525 | 1447 | 13.01 | |||
| 12 | A | 1515 | 1438 | 13.86 | |||
| 13 | A | 1505 | 1429 | 6.33 | |||
| 14 | A | 1502 | 1426 | 2.96 | |||
| 15 | A | 1457 | 1384 | 16.65 | |||
| 16 | A | 1424 | 1352 | 23.06 | |||
| 17 | A | 1315 | 1249 | 170.75 | |||
| 18 | A | 1213 | 1152 | 0.53 | |||
| 19 | A | 1179 | 1119 | 3.36 | |||
| 20 | A | 1119 | 1063 | 99.51 | |||
| 21 | A | 1074 | 1019 | 1.57 | |||
| 22 | A | 1029 | 977 | 5.14 | |||
| 23 | A | 932 | 885 | 3.18 | |||
| 24 | A | 813 | 772 | 13.55 | |||
| 25 | A | 766 | 727 | 77.28 | |||
| 26 | A | 736 | 699 | 18.39 | |||
| 27 | A | 526 | 499 | 5.65 | |||
| 28 | A | 457 | 434 | 3.56 | |||
| 29 | A | 409 | 389 | 0.84 | |||
| 30 | A | 321 | 304 | 1.37 | |||
| 31 | A | 256 | 243 | 1.53 | |||
| 32 | A | 217 | 206 | 1.25 | |||
| 33 | A | 85 | 81 | 9.34 |
| A | B | C |
|---|---|---|
| 0.26255 | 0.14010 | 0.09833 |
Point Group is C1
Cartesians (Å)| Atom | x (Å) | y (Å) | z (Å) |
|---|---|---|---|
| C1 | 1.830 | -0.080 | 0.212 |
| H2 | 1.741 | -0.028 | 1.314 |
| H3 | 2.671 | -0.735 | -0.061 |
| H4 | 2.010 | 0.931 | -0.195 |
| O5 | 0.665 | -0.694 | -0.371 |
| C6 | -0.600 | 1.439 | -0.044 |
| H7 | -0.018 | 1.872 | 0.788 |
| H8 | -0.197 | 1.841 | -0.991 |
| H9 | -1.646 | 1.768 | 0.063 |
| C10 | -0.545 | -0.082 | -0.049 |
| C11 | -1.639 | -0.887 | 0.151 |
| H12 | -2.627 | -0.452 | 0.311 |
| H13 | -1.528 | -1.977 | 0.124 |
| C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | C11 | H12 | H13 | |
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| C1 | 1.1064 | 1.1003 | 1.1049 | 1.4403 | 2.8773 | 2.7489 | 3.0407 | 3.9395 | 2.3887 | 3.5620 | 4.4739 | 3.8576 | H2 | 1.1064 | 1.8036 | 1.8085 | 2.1074 | 3.0790 | 2.6424 | 3.5445 | 4.0329 | 2.6616 | 3.6764 | 4.5021 | 3.9875 | H3 | 1.1003 | 1.8036 | 1.7972 | 2.0300 | 3.9276 | 3.8401 | 3.9654 | 4.9915 | 3.2808 | 4.3174 | 5.3186 | 4.3822 | H4 | 1.1049 | 1.8085 | 1.7972 | 2.1169 | 2.6641 | 2.4429 | 2.5165 | 3.7599 | 2.7525 | 4.0918 | 4.8659 | 4.5909 | O5 | 1.4403 | 2.1074 | 2.0300 | 2.1169 | 2.5011 | 2.8971 | 2.7482 | 3.4046 | 1.3930 | 2.3701 | 3.3710 | 2.5884 | C6 | 2.8773 | 3.0790 | 3.9276 | 2.6641 | 2.5011 | 1.1043 | 1.1054 | 1.1014 | 1.5221 | 2.5547 | 2.7943 | 3.5430 | H7 | 2.7489 | 2.6424 | 3.8401 | 2.4429 | 2.8971 | 1.1043 | 1.7886 | 1.7847 | 2.1900 | 3.2627 | 3.5260 | 4.1870 | H8 | 3.0407 | 3.5445 | 3.9654 | 2.5165 | 2.7482 | 1.1054 | 1.7886 | 1.7939 | 2.1701 | 3.2906 | 3.5863 | 4.1941 | H9 | 3.9395 | 4.0329 | 4.9915 | 3.7599 | 3.4046 | 1.1014 | 1.7847 | 1.7939 | 2.1566 | 2.6571 | 2.4399 | 3.7473 | C10 | 2.3887 | 2.6616 | 3.2808 | 2.7525 | 1.3930 | 1.5221 | 2.1900 | 2.1701 | 2.1566 | 1.3731 | 2.1458 | 2.1413 | C11 | 3.5620 | 3.6764 | 4.3174 | 4.0918 | 2.3701 | 2.5547 | 3.2627 | 3.2906 | 2.6571 | 1.3731 | 1.0921 | 1.0953 | H12 | 4.4739 | 4.5021 | 5.3186 | 4.8659 | 3.3710 | 2.7943 | 3.5260 | 3.5863 | 2.4399 | 2.1458 | 1.0921 | 1.8893 | H13 | 3.8576 | 3.9875 | 4.3822 | 4.5909 | 2.5884 | 3.5430 | 4.1870 | 4.1941 | 3.7473 | 2.1413 | 1.0953 | 1.8893 |
| atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
|---|---|---|---|---|---|---|---|---|
| C1 | O5 | C10 | 114.922 | H2 | C1 | H3 | 109.643 | |
| H2 | C1 | H4 | 109.741 | H2 | C1 | O5 | 111.005 | |
| H3 | C1 | H4 | 109.175 | H3 | C1 | O5 | 105.289 | |
| H4 | C1 | O5 | 111.875 | O5 | C10 | C6 | 118.114 | |
| O5 | C10 | C11 | 117.924 | C6 | C10 | C11 | 123.785 | |
| H7 | C6 | H8 | 108.084 | H7 | C6 | H9 | 108.019 | |
| H7 | C6 | C10 | 112.008 | H8 | C6 | H9 | 108.758 | |
| H8 | C6 | C10 | 110.354 | H9 | C6 | C10 | 109.531 | |
| C10 | C11 | H12 | 120.590 | C10 | C11 | H13 | 119.921 | |
| H12 | C11 | H13 | 119.471 |