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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -231.712663 |
Energy at 298.15K | -231.721196 |
HF Energy | -230.984179 |
Nuclear repulsion energy | 175.400708 |
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' | 3187 | 2991 | 24.97 | |||
2 | A' | 3177 | 2982 | 45.19 | |||
3 | A' | 3132 | 2939 | 4.81 | |||
4 | A' | 3098 | 2908 | 14.59 | |||
5 | A' | 2966 | 2784 | 88.41 | |||
6 | A' | 1888 | 1772 | 137.51 | |||
7 | A' | 1569 | 1473 | 17.26 | |||
8 | A' | 1564 | 1468 | 6.87 | |||
9 | A' | 1482 | 1391 | 3.11 | |||
10 | A' | 1467 | 1377 | 3.94 | |||
11 | A' | 1367 | 1283 | 0.85 | |||
12 | A' | 1229 | 1154 | 0.16 | |||
13 | A' | 1222 | 1147 | 9.01 | |||
14 | A' | 967 | 908 | 14.52 | |||
15 | A' | 875 | 821 | 18.79 | |||
16 | A' | 560 | 526 | 7.23 | |||
17 | A' | 363 | 341 | 7.94 | |||
18 | A' | 341 | 320 | 0.18 | |||
19 | A' | 242 | 227 | 0.85 | |||
20 | A" | 3186 | 2990 | 12.41 | |||
21 | A" | 3172 | 2978 | 4.34 | |||
22 | A" | 3096 | 2906 | 18.61 | |||
23 | A" | 1552 | 1457 | 2.87 | |||
24 | A" | 1548 | 1453 | 0.39 | |||
25 | A" | 1460 | 1371 | 5.33 | |||
26 | A" | 1398 | 1312 | 0.53 | |||
27 | A" | 1183 | 1110 | 0.77 | |||
28 | A" | 1022 | 959 | 0.44 | |||
29 | A" | 982 | 922 | 0.47 | |||
30 | A" | 960 | 901 | 1.13 | |||
31 | A" | 338 | 317 | 0.77 | |||
32 | A" | 221 | 208 | 0.04 | |||
33 | A" | 61 | 57 | 6.38 |
A | B | C |
---|---|---|
0.25665 | 0.12406 | 0.09377 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 0.299 | 0.555 | 2.170 |
H2 | 0.299 | 0.555 | -2.170 |
H3 | -1.025 | 1.366 | -1.311 |
H4 | -1.025 | 1.366 | 1.311 |
H5 | 0.605 | 2.055 | 1.275 |
H6 | 0.605 | 2.055 | -1.275 |
C7 | 0.041 | 1.117 | -1.267 |
C8 | 0.041 | 1.117 | 1.267 |
H9 | 1.418 | 0.024 | 0.000 |
C10 | 0.362 | 0.315 | 0.000 |
C11 | -0.438 | -0.967 | 0.000 |
H12 | -1.542 | -0.831 | 0.000 |
O13 | 0.041 | -2.080 | 0.000 |
H1 | H2 | H3 | H4 | H5 | H6 | C7 | C8 | H9 | C10 | C11 | H12 | O13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 4.3397 | 3.8122 | 1.7749 | 1.7732 | 3.7702 | 3.4926 | 1.0942 | 2.4981 | 2.1840 | 2.7511 | 3.1652 | 3.4231 | H2 | 4.3397 | 1.7749 | 3.8122 | 3.7702 | 1.7732 | 1.0942 | 3.4926 | 2.4981 | 2.1840 | 2.7511 | 3.1652 | 3.4231 | H3 | 3.8122 | 1.7749 | 2.6229 | 3.1344 | 1.7702 | 1.0962 | 2.8019 | 3.0806 | 2.1794 | 2.7408 | 2.6107 | 3.8387 | H4 | 1.7749 | 3.8122 | 2.6229 | 1.7702 | 3.1344 | 2.8019 | 1.0962 | 3.0806 | 2.1794 | 2.7408 | 2.6107 | 3.8387 | H5 | 1.7732 | 3.7702 | 3.1344 | 1.7702 | 2.5510 | 2.7684 | 1.0942 | 2.5321 | 2.1711 | 3.4423 | 3.8164 | 4.3640 | H6 | 3.7702 | 1.7732 | 1.7702 | 3.1344 | 2.5510 | 1.0942 | 2.7684 | 2.5321 | 2.1711 | 3.4423 | 3.8164 | 4.3640 | C7 | 3.4926 | 1.0942 | 1.0962 | 2.8019 | 2.7684 | 1.0942 | 2.5350 | 2.1671 | 1.5340 | 2.4863 | 2.8122 | 3.4395 | C8 | 1.0942 | 3.4926 | 2.8019 | 1.0962 | 1.0942 | 2.7684 | 2.5350 | 2.1671 | 1.5340 | 2.4863 | 2.8122 | 3.4395 | H9 | 2.4981 | 2.4981 | 3.0806 | 3.0806 | 2.5321 | 2.5321 | 2.1671 | 2.1671 | 1.0951 | 2.1038 | 3.0805 | 2.5146 | C10 | 2.1840 | 2.1840 | 2.1794 | 2.1794 | 2.1711 | 2.1711 | 1.5340 | 1.5340 | 1.0951 | 1.5112 | 2.2220 | 2.4165 | C11 | 2.7511 | 2.7511 | 2.7408 | 2.7408 | 3.4423 | 3.4423 | 2.4863 | 2.4863 | 2.1038 | 1.5112 | 1.1122 | 1.2114 | H12 | 3.1652 | 3.1652 | 2.6107 | 2.6107 | 3.8164 | 3.8164 | 2.8122 | 2.8122 | 3.0805 | 2.2220 | 1.1122 | 2.0161 | O13 | 3.4231 | 3.4231 | 3.8387 | 3.8387 | 4.3640 | 4.3640 | 3.4395 | 3.4395 | 2.5146 | 2.4165 | 1.2114 | 2.0161 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C8 | H4 | 108.257 | H1 | C8 | H5 | 108.241 | |
H1 | C8 | C10 | 111.297 | H2 | C7 | H3 | 108.257 | |
H2 | C7 | H6 | 108.241 | H2 | C7 | C10 | 111.297 | |
H3 | C7 | H6 | 107.835 | H3 | C7 | C10 | 110.820 | |
H4 | C8 | H5 | 107.835 | H4 | C8 | C10 | 110.820 | |
H5 | C8 | C10 | 110.277 | H6 | C7 | C10 | 110.277 | |
C7 | C10 | C8 | 111.436 | C7 | C10 | H9 | 109.904 | |
C7 | C10 | C11 | 109.462 | C8 | C10 | H9 | 109.904 | |
C8 | C10 | C11 | 109.462 | H9 | C10 | C11 | 106.549 | |
C10 | C11 | H12 | 114.915 | C10 | C11 | O13 | 124.771 | |
H12 | C11 | O13 | 120.314 |