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 | -231.679050 |
Energy at 298.15K | -231.687605 |
HF Energy | -230.949540 |
Nuclear repulsion energy | 179.808737 |
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 | 3324 | 3120 | 7.45 | |||
2 | A | 3233 | 3035 | 0.79 | |||
3 | A | 3211 | 3013 | 21.64 | |||
4 | A | 3202 | 3006 | 17.60 | |||
5 | A | 3168 | 2974 | 12.93 | |||
6 | A | 3153 | 2960 | 46.83 | |||
7 | A | 3102 | 2912 | 15.55 | |||
8 | A | 3083 | 2893 | 38.63 | |||
9 | A | 1789 | 1679 | 71.05 | |||
10 | A | 1570 | 1474 | 4.60 | |||
11 | A | 1563 | 1467 | 10.22 | |||
12 | A | 1551 | 1456 | 8.51 | |||
13 | A | 1539 | 1445 | 6.71 | |||
14 | A | 1532 | 1438 | 1.92 | |||
15 | A | 1482 | 1391 | 15.81 | |||
16 | A | 1455 | 1366 | 20.44 | |||
17 | A | 1355 | 1271 | 146.89 | |||
18 | A | 1241 | 1165 | 0.13 | |||
19 | A | 1207 | 1133 | 3.63 | |||
20 | A | 1163 | 1092 | 92.85 | |||
21 | A | 1100 | 1032 | 1.39 | |||
22 | A | 1054 | 989 | 3.51 | |||
23 | A | 964 | 905 | 5.15 | |||
24 | A | 853 | 800 | 57.17 | |||
25 | A | 840 | 788 | 10.91 | |||
26 | A | 770 | 723 | 2.17 | |||
27 | A | 548 | 514 | 4.07 | |||
28 | A | 476 | 447 | 5.90 | |||
29 | A | 420 | 395 | 0.68 | |||
30 | A | 317 | 298 | 1.35 | |||
31 | A | 238 | 223 | 1.67 | |||
32 | A | 191 | 179 | 1.07 | |||
33 | A | 80 | 75 | 7.43 |
A | B | C |
---|---|---|
0.26579 | 0.14344 | 0.10143 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.809 | -0.062 | 0.236 |
H2 | 1.701 | -0.117 | 1.326 |
H3 | 2.662 | -0.667 | -0.071 |
H4 | 1.986 | 0.979 | -0.059 |
O5 | 0.679 | -0.620 | -0.423 |
C6 | -0.663 | 1.410 | -0.037 |
H7 | -0.089 | 1.856 | 0.782 |
H8 | -0.289 | 1.833 | -0.976 |
H9 | -1.708 | 1.700 | 0.087 |
C10 | -0.546 | -0.090 | -0.061 |
C11 | -1.556 | -0.934 | 0.163 |
H12 | -2.555 | -0.567 | 0.364 |
H13 | -1.399 | -2.005 | 0.124 |
C1 | H2 | H3 | H4 | O5 | C6 | H7 | H8 | H9 | C10 | C11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0969 | 1.0907 | 1.0958 | 1.4224 | 2.8893 | 2.7527 | 3.0757 | 3.9361 | 2.3736 | 3.4764 | 4.3949 | 3.7527 | H2 | 1.0969 | 1.7835 | 1.7891 | 2.0876 | 3.1268 | 2.7189 | 3.6142 | 4.0568 | 2.6406 | 3.5531 | 4.3864 | 3.8240 | H3 | 1.0907 | 1.7835 | 1.7790 | 2.0152 | 3.9204 | 3.8294 | 3.9723 | 4.9727 | 3.2599 | 4.2328 | 5.2366 | 4.2809 | H4 | 1.0958 | 1.7891 | 1.7790 | 2.0970 | 2.6841 | 2.4053 | 2.5979 | 3.7672 | 2.7488 | 4.0316 | 4.8161 | 4.5168 | O5 | 1.4224 | 2.0876 | 2.0152 | 2.0970 | 2.4628 | 2.8582 | 2.6940 | 3.3668 | 1.3826 | 2.3311 | 3.3286 | 2.5569 | C6 | 2.8893 | 3.1268 | 3.9204 | 2.6841 | 2.4628 | 1.0952 | 1.0954 | 1.0920 | 1.5044 | 2.5160 | 2.7659 | 3.4975 | H7 | 2.7527 | 2.7189 | 3.8294 | 2.4053 | 2.8582 | 1.0952 | 1.7695 | 1.7688 | 2.1691 | 3.2118 | 3.4821 | 4.1303 | H8 | 3.0757 | 3.6142 | 3.9723 | 2.5979 | 2.6940 | 1.0954 | 1.7695 | 1.7780 | 2.1454 | 3.2495 | 3.5628 | 4.1447 | H9 | 3.9361 | 4.0568 | 4.9727 | 3.7672 | 3.3668 | 1.0920 | 1.7688 | 1.7780 | 2.1389 | 2.6391 | 2.4357 | 3.7182 | C10 | 2.3736 | 2.6406 | 3.2599 | 2.7488 | 1.3826 | 1.5044 | 2.1691 | 2.1454 | 2.1389 | 1.3347 | 2.1082 | 2.1050 | C11 | 3.4764 | 3.5531 | 4.2328 | 4.0316 | 2.3311 | 2.5160 | 3.2118 | 3.2495 | 2.6391 | 1.3347 | 1.0836 | 1.0836 | H12 | 4.3949 | 4.3864 | 5.2366 | 4.8161 | 3.3286 | 2.7659 | 3.4821 | 3.5628 | 2.4357 | 2.1082 | 1.0836 | 1.8609 | H13 | 3.7527 | 3.8240 | 4.2809 | 4.5168 | 2.5569 | 3.4975 | 4.1303 | 4.1447 | 3.7182 | 2.1050 | 1.0836 | 1.8609 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O5 | C10 | 115.598 | H2 | C1 | H3 | 109.229 | |
H2 | C1 | H4 | 109.358 | H2 | C1 | O5 | 111.262 | |
H3 | C1 | H4 | 108.908 | H3 | C1 | O5 | 105.863 | |
H4 | C1 | O5 | 112.112 | O5 | C10 | C6 | 117.031 | |
O5 | C10 | C11 | 118.148 | C6 | C10 | C11 | 124.689 | |
H7 | C6 | H8 | 107.757 | H7 | C6 | H9 | 107.941 | |
H7 | C6 | C10 | 112.148 | H8 | C6 | H9 | 108.748 | |
H8 | C6 | C10 | 110.230 | H9 | C6 | C10 | 109.917 | |
C10 | C11 | H12 | 120.981 | C10 | C11 | H13 | 120.670 | |
H12 | C11 | H13 | 118.332 |