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 | -230.418444 |
Energy at 298.15K | -230.429207 |
HF Energy | -230.418444 |
Nuclear repulsion energy | 180.842932 |
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' | 3561 | 3253 | 47.83 | |||
2 | A' | 3416 | 3121 | 2.46 | |||
3 | A' | 3280 | 2996 | 7.59 | |||
4 | A' | 3268 | 2986 | 1.66 | |||
5 | A' | 3248 | 2967 | 3.15 | |||
6 | A' | 3132 | 2862 | 23.12 | |||
7 | A' | 1660 | 1517 | 2.43 | |||
8 | A' | 1652 | 1510 | 2.48 | |||
9 | A' | 1637 | 1495 | 0.57 | |||
10 | A' | 1625 | 1484 | 0.83 | |||
11 | A' | 1569 | 1433 | 7.25 | |||
12 | A' | 1536 | 1403 | 0.40 | |||
13 | A' | 1488 | 1360 | 3.76 | |||
14 | A' | 1409 | 1288 | 2.83 | |||
15 | A' | 1315 | 1201 | 22.46 | |||
16 | A' | 1181 | 1079 | 1.03 | |||
17 | A' | 1126 | 1029 | 0.38 | |||
18 | A' | 1105 | 1009 | 9.86 | |||
19 | A' | 1053 | 962 | 1.69 | |||
20 | A' | 959 | 876 | 9.61 | |||
21 | A' | 417 | 381 | 5.28 | |||
22 | A' | 396 | 362 | 0.14 | |||
23 | A' | 184 | 168 | 1.66 | |||
24 | A" | 3418 | 3122 | 4.12 | |||
25 | A" | 3388 | 3096 | 5.44 | |||
26 | A" | 3368 | 3077 | 0.38 | |||
27 | A" | 3221 | 2943 | 26.49 | |||
28 | A" | 1648 | 1506 | 4.09 | |||
29 | A" | 1396 | 1275 | 0.03 | |||
30 | A" | 1369 | 1251 | 0.18 | |||
31 | A" | 1305 | 1192 | 0.09 | |||
32 | A" | 1194 | 1091 | 2.83 | |||
33 | A" | 1006 | 919 | 0.07 | |||
34 | A" | 851 | 778 | 1.45 | |||
35 | A" | 773 | 706 | 6.01 | |||
36 | A" | 340 | 310 | 62.02 | |||
37 | A" | 234 | 213 | 0.04 | |||
38 | A" | 114 | 104 | 2.24 | |||
39 | A" | 91 | 83 | 0.80 |
A | B | C |
---|---|---|
0.59614 | 0.06328 | 0.05984 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.371 | -0.392 | 0.000 |
C2 | 0.000 | 0.359 | 0.000 |
C3 | -1.208 | -0.628 | 0.000 |
C4 | -2.575 | 0.113 | 0.000 |
O5 | 2.437 | 0.630 | 0.000 |
H6 | 1.422 | -1.061 | 0.902 |
H7 | 1.422 | -1.061 | -0.902 |
H8 | -0.051 | 1.014 | 0.894 |
H9 | -0.051 | 1.014 | -0.894 |
H10 | -1.144 | -1.284 | 0.893 |
H11 | -1.144 | -1.284 | -0.893 |
H12 | -3.411 | -0.612 | 0.000 |
H13 | -2.672 | 0.754 | 0.896 |
H14 | -2.672 | 0.754 | -0.896 |
H15 | 3.279 | 0.022 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5630 | 2.5895 | 3.9782 | 1.4763 | 1.1236 | 1.1236 | 2.1903 | 2.1903 | 2.8141 | 2.8141 | 4.7870 | 4.2966 | 4.2966 | 1.9527 | C2 | 1.5630 | 1.5598 | 2.5868 | 2.4517 | 2.2021 | 2.2021 | 1.1095 | 1.1095 | 2.1923 | 2.1923 | 3.5464 | 2.8457 | 2.8457 | 3.2966 | C3 | 2.5895 | 1.5598 | 1.5552 | 3.8555 | 2.8134 | 2.8134 | 2.1984 | 2.1984 | 1.1099 | 1.1099 | 2.2033 | 2.2040 | 2.2040 | 4.5339 | C4 | 3.9782 | 2.5868 | 1.5552 | 5.0384 | 4.2622 | 4.2622 | 2.8252 | 2.8252 | 2.1902 | 2.1902 | 1.1062 | 1.1061 | 1.1061 | 5.8551 | O5 | 1.4763 | 2.4517 | 3.8555 | 5.0384 | 2.1678 | 2.1678 | 2.6714 | 2.6714 | 4.1573 | 4.1573 | 5.9781 | 5.1881 | 5.1881 | 1.0389 | H6 | 1.1236 | 2.2021 | 2.8134 | 4.2622 | 2.1678 | 1.8031 | 2.5441 | 3.1140 | 2.5758 | 3.1394 | 4.9367 | 4.4781 | 4.8253 | 2.3311 | H7 | 1.1236 | 2.2021 | 2.8134 | 4.2622 | 2.1678 | 1.8031 | 3.1140 | 2.5441 | 3.1394 | 2.5758 | 4.9367 | 4.8253 | 4.4781 | 2.3311 | H8 | 2.1903 | 1.1095 | 2.1984 | 2.8252 | 2.6714 | 2.5441 | 3.1140 | 1.7882 | 2.5446 | 3.1095 | 3.8380 | 2.6335 | 3.1842 | 3.5882 | H9 | 2.1903 | 1.1095 | 2.1984 | 2.8252 | 2.6714 | 3.1140 | 2.5441 | 1.7882 | 3.1095 | 2.5446 | 3.8380 | 3.1842 | 2.6335 | 3.5882 | H10 | 2.8141 | 2.1923 | 1.1099 | 2.1902 | 4.1573 | 2.5758 | 3.1394 | 2.5446 | 3.1095 | 1.7862 | 2.5275 | 2.5474 | 3.1128 | 4.6979 | H11 | 2.8141 | 2.1923 | 1.1099 | 2.1902 | 4.1573 | 3.1394 | 2.5758 | 3.1095 | 2.5446 | 1.7862 | 2.5275 | 3.1128 | 2.5474 | 4.6979 | H12 | 4.7870 | 3.5464 | 2.2033 | 1.1062 | 5.9781 | 4.9367 | 4.9367 | 3.8380 | 3.8380 | 2.5275 | 2.5275 | 1.7931 | 1.7931 | 6.7202 | H13 | 4.2966 | 2.8457 | 2.2040 | 1.1061 | 5.1881 | 4.4781 | 4.8253 | 2.6335 | 3.1842 | 2.5474 | 3.1128 | 1.7931 | 1.7917 | 6.0626 | H14 | 4.2966 | 2.8457 | 2.2040 | 1.1061 | 5.1881 | 4.8253 | 4.4781 | 3.1842 | 2.6335 | 3.1128 | 2.5474 | 1.7931 | 1.7917 | 6.0626 | H15 | 1.9527 | 3.2966 | 4.5339 | 5.8551 | 1.0389 | 2.3311 | 2.3311 | 3.5882 | 3.5882 | 4.6979 | 4.6979 | 6.7202 | 6.0626 | 6.0626 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.038 | C1 | C2 | H8 | 108.901 | |
C1 | C2 | H9 | 108.901 | C1 | O5 | H15 | 100.406 | |
C2 | C1 | O5 | 107.508 | C2 | C1 | H6 | 109.004 | |
C2 | C1 | H7 | 109.004 | C2 | C3 | C4 | 112.287 | |
C2 | C3 | H10 | 109.243 | C2 | C3 | H11 | 109.243 | |
C3 | C2 | H8 | 109.745 | C3 | C2 | H9 | 109.745 | |
C3 | C4 | H12 | 110.622 | C3 | C4 | H13 | 110.686 | |
C3 | C4 | H14 | 110.686 | C4 | C3 | H10 | 109.389 | |
C4 | C3 | H11 | 109.389 | O5 | C1 | H6 | 112.272 | |
O5 | C1 | H7 | 112.272 | H6 | C1 | H7 | 106.716 | |
H8 | C2 | H9 | 107.393 | H10 | C3 | H11 | 107.155 | |
H12 | C4 | H13 | 108.289 | H12 | C4 | H14 | 108.289 | |
H13 | C4 | H14 | 108.176 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.069 | |||
2 | C | -0.145 | |||
3 | C | -0.140 | |||
4 | C | -0.232 | |||
5 | O | -0.228 | |||
6 | H | 0.061 | |||
7 | H | 0.061 | |||
8 | H | 0.078 | |||
9 | H | 0.078 | |||
10 | H | 0.073 | |||
11 | H | 0.073 | |||
12 | H | 0.077 | |||
13 | H | 0.077 | |||
14 | H | 0.077 | |||
15 | H | 0.159 |
x | y | z | Total | |
---|---|---|---|---|
0.122 | -1.218 | 0.000 | 1.224 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.833 | 0.043 | 0.000 |
y | 0.043 | 3.454 | 0.000 |
z | 0.000 | 0.000 | 3.119 |
<r2> | 192.234 |
---|---|
(<r2>)1/2 | 13.865 |