Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
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State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -194.381137 |
Energy at 298.15K | -194.390034 |
HF Energy | -194.381137 |
Nuclear repulsion energy | 134.516889 |
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 | 3785 | 3653 | 7.85 | |||
2 | A | 3123 | 3013 | 28.18 | |||
3 | A | 3116 | 3007 | 52.92 | |||
4 | A | 3108 | 2999 | 10.61 | |||
5 | A | 3089 | 2981 | 37.69 | |||
6 | A | 3039 | 2933 | 15.14 | |||
7 | A | 3021 | 2915 | 26.18 | |||
8 | A | 2954 | 2850 | 64.58 | |||
9 | A | 1521 | 1468 | 3.64 | |||
10 | A | 1508 | 1455 | 3.46 | |||
11 | A | 1499 | 1447 | 1.35 | |||
12 | A | 1493 | 1441 | 0.66 | |||
13 | A | 1431 | 1381 | 16.93 | |||
14 | A | 1413 | 1364 | 14.36 | |||
15 | A | 1392 | 1343 | 0.37 | |||
16 | A | 1373 | 1325 | 14.58 | |||
17 | A | 1282 | 1237 | 47.28 | |||
18 | A | 1186 | 1145 | 27.83 | |||
19 | A | 1158 | 1118 | 22.13 | |||
20 | A | 1084 | 1046 | 19.65 | |||
21 | A | 964 | 930 | 42.20 | |||
22 | A | 942 | 909 | 2.97 | |||
23 | A | 917 | 885 | 0.15 | |||
24 | A | 819 | 790 | 3.61 | |||
25 | A | 462 | 446 | 6.01 | |||
26 | A | 397 | 383 | 9.84 | |||
27 | A | 343 | 331 | 3.65 | |||
28 | A | 305 | 294 | 93.75 | |||
29 | A | 255 | 246 | 2.12 | |||
30 | A | 214 | 206 | 3.39 |
A | B | C |
---|---|---|
0.28924 | 0.26670 | 0.15862 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.047 | 0.366 |
C2 | -1.217 | -0.757 | -0.104 |
C3 | 1.315 | -0.581 | -0.088 |
O4 | -0.013 | 1.367 | -0.170 |
H5 | -0.007 | 0.084 | 1.468 |
H6 | -2.149 | -0.280 | 0.225 |
H7 | -1.231 | -0.816 | -1.197 |
H8 | -1.203 | -1.774 | 0.302 |
H9 | 2.160 | 0.023 | 0.252 |
H10 | 1.420 | -1.592 | 0.317 |
H11 | 1.349 | -0.636 | -1.181 |
H12 | -0.821 | 1.799 | 0.127 |
C1 | C2 | C3 | O4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5326 | 1.5253 | 1.4248 | 1.1031 | 2.1786 | 2.1683 | 2.1839 | 2.1630 | 2.1688 | 2.1622 | 1.9498 | C2 | 1.5326 | 2.5380 | 2.4424 | 2.1548 | 1.0967 | 1.0950 | 1.0957 | 3.4847 | 2.7983 | 2.7856 | 2.5966 | C3 | 1.5253 | 2.5380 | 2.3586 | 2.1468 | 3.4905 | 2.7864 | 2.8134 | 1.0936 | 1.0943 | 1.0950 | 3.2047 | O4 | 1.4248 | 2.4424 | 2.3586 | 2.0808 | 2.7261 | 2.7021 | 3.3923 | 2.5896 | 3.3237 | 2.6241 | 0.9631 | H5 | 1.1031 | 2.1548 | 2.1468 | 2.0808 | 2.5036 | 3.0677 | 2.4990 | 2.4856 | 2.4841 | 3.0615 | 2.3244 | H6 | 2.1786 | 1.0967 | 3.4905 | 2.7261 | 2.5036 | 1.7750 | 1.7701 | 4.3199 | 3.8035 | 3.7861 | 2.4691 | H7 | 2.1683 | 1.0950 | 2.7864 | 2.7021 | 3.0677 | 1.7750 | 1.7796 | 3.7820 | 3.1498 | 2.5858 | 2.9593 | H8 | 2.1839 | 1.0957 | 2.8134 | 3.3923 | 2.4990 | 1.7701 | 1.7796 | 3.8140 | 2.6295 | 3.1634 | 3.5981 | H9 | 2.1630 | 3.4847 | 1.0936 | 2.5896 | 2.4856 | 4.3199 | 3.7820 | 3.8140 | 1.7782 | 1.7739 | 3.4721 | H10 | 2.1688 | 2.7983 | 1.0943 | 3.3237 | 2.4841 | 3.8035 | 3.1498 | 2.6295 | 1.7782 | 1.7786 | 4.0691 | H11 | 2.1622 | 2.7856 | 1.0950 | 2.6241 | 3.0615 | 3.7861 | 2.5858 | 3.1634 | 1.7739 | 1.7786 | 3.5135 | H12 | 1.9498 | 2.5966 | 3.2047 | 0.9631 | 2.3244 | 2.4691 | 2.9593 | 3.5981 | 3.4721 | 4.0691 | 3.5135 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | H6 | 110.825 | C1 | C2 | H7 | 110.104 | |
C1 | C2 | H8 | 111.301 | C1 | C3 | H9 | 110.269 | |
C1 | C3 | H10 | 110.694 | C1 | C3 | H11 | 110.130 | |
C1 | O4 | H12 | 107.912 | C2 | C1 | C3 | 112.197 | |
C2 | C1 | O4 | 111.297 | C2 | C1 | H5 | 108.580 | |
C3 | C1 | O4 | 106.115 | C3 | C1 | H5 | 108.458 | |
O4 | C1 | H5 | 110.145 | H6 | C2 | H7 | 108.169 | |
H6 | C2 | H8 | 107.687 | H7 | C2 | H8 | 108.654 | |
H9 | C3 | H10 | 108.733 | H9 | C3 | H11 | 108.291 | |
H10 | C3 | H11 | 108.663 |