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 | -232.145091 |
Energy at 298.15K | -232.156539 |
HF Energy | -232.145091 |
Nuclear repulsion energy | 185.761380 |
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' | 4116 | 3698 | 42.98 | |||
2 | A' | 3263 | 2932 | 61.29 | |||
3 | A' | 3209 | 2884 | 47.47 | |||
4 | A' | 3199 | 2874 | 23.02 | |||
5 | A' | 3187 | 2863 | 66.27 | |||
6 | A' | 3167 | 2845 | 42.02 | |||
7 | A' | 1683 | 1513 | 3.99 | |||
8 | A' | 1656 | 1488 | 3.15 | |||
9 | A' | 1644 | 1477 | 1.82 | |||
10 | A' | 1637 | 1471 | 0.34 | |||
11 | A' | 1617 | 1453 | 11.09 | |||
12 | A' | 1568 | 1409 | 0.88 | |||
13 | A' | 1539 | 1383 | 3.81 | |||
14 | A' | 1444 | 1297 | 26.56 | |||
15 | A' | 1357 | 1219 | 79.00 | |||
16 | A' | 1213 | 1090 | 4.41 | |||
17 | A' | 1188 | 1067 | 88.18 | |||
18 | A' | 1133 | 1018 | 1.67 | |||
19 | A' | 1073 | 964 | 1.37 | |||
20 | A' | 975 | 876 | 11.66 | |||
21 | A' | 472 | 424 | 14.23 | |||
22 | A' | 421 | 379 | 0.09 | |||
23 | A' | 201 | 181 | 2.89 | |||
24 | A" | 3264 | 2933 | 136.02 | |||
25 | A" | 3249 | 2919 | 22.67 | |||
26 | A" | 3208 | 2882 | 12.03 | |||
27 | A" | 3191 | 2867 | 56.05 | |||
28 | A" | 1644 | 1477 | 5.11 | |||
29 | A" | 1447 | 1301 | 0.00 | |||
30 | A" | 1443 | 1296 | 0.63 | |||
31 | A" | 1370 | 1231 | 1.31 | |||
32 | A" | 1305 | 1172 | 3.73 | |||
33 | A" | 1036 | 931 | 0.37 | |||
34 | A" | 880 | 791 | 1.82 | |||
35 | A" | 798 | 717 | 0.69 | |||
36 | A" | 303 | 273 | 144.45 | |||
37 | A" | 265 | 238 | 0.97 | |||
38 | A" | 128 | 115 | 2.28 | |||
39 | A" | 117 | 105 | 5.36 |
A | B | C |
---|---|---|
0.63512 | 0.06624 | 0.06273 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.359 | -0.333 | 0.000 |
C2 | 0.000 | 0.343 | 0.000 |
C3 | -1.161 | -0.652 | 0.000 |
C4 | -2.527 | 0.033 | 0.000 |
O5 | 2.347 | 0.665 | 0.000 |
H6 | 1.459 | -0.970 | 0.878 |
H7 | 1.459 | -0.970 | -0.878 |
H8 | -0.062 | 0.989 | 0.872 |
H9 | -0.062 | 0.989 | -0.872 |
H10 | -1.085 | -1.301 | 0.871 |
H11 | -1.085 | -1.301 | -0.871 |
H12 | -3.332 | -0.695 | 0.000 |
H13 | -2.649 | 0.662 | 0.877 |
H14 | -2.649 | 0.662 | -0.877 |
H15 | 3.204 | 0.265 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5184 | 2.5405 | 3.9034 | 1.4043 | 1.0892 | 1.0892 | 2.1279 | 2.1279 | 2.7692 | 2.7692 | 4.7049 | 4.2226 | 4.2226 | 1.9394 | C2 | 1.5184 | 1.5293 | 2.5457 | 2.3686 | 2.1503 | 2.1503 | 1.0867 | 1.0867 | 2.1535 | 2.1535 | 3.4897 | 2.8089 | 2.8089 | 3.2052 | C3 | 2.5405 | 1.5293 | 1.5281 | 3.7470 | 2.7811 | 2.7811 | 2.1592 | 2.1592 | 1.0883 | 1.0883 | 2.1710 | 2.1708 | 2.1708 | 4.4605 | C4 | 3.9034 | 2.5457 | 1.5281 | 4.9142 | 4.2026 | 4.2026 | 2.7839 | 2.7839 | 2.1486 | 2.1486 | 1.0856 | 1.0862 | 1.0862 | 5.7357 | O5 | 1.4043 | 2.3686 | 3.7470 | 4.9142 | 2.0579 | 2.0579 | 2.5816 | 2.5816 | 4.0496 | 4.0496 | 5.8390 | 5.0723 | 5.0723 | 0.9465 | H6 | 1.0892 | 2.1503 | 2.7811 | 4.2026 | 2.0579 | 1.7558 | 2.4801 | 3.0351 | 2.5650 | 3.1043 | 4.8778 | 4.4206 | 4.7561 | 2.3116 | H7 | 1.0892 | 2.1503 | 2.7811 | 4.2026 | 2.0579 | 1.7558 | 3.0351 | 2.4801 | 3.1043 | 2.5650 | 4.8778 | 4.7561 | 4.4206 | 2.3116 | H8 | 2.1279 | 1.0867 | 2.1592 | 2.7839 | 2.5816 | 2.4801 | 3.0351 | 1.7434 | 2.5080 | 3.0538 | 3.7800 | 2.6082 | 3.1401 | 3.4570 | H9 | 2.1279 | 1.0867 | 2.1592 | 2.7839 | 2.5816 | 3.0351 | 2.4801 | 1.7434 | 3.0538 | 2.5080 | 3.7800 | 3.1401 | 2.6082 | 3.4570 | H10 | 2.7692 | 2.1535 | 1.0883 | 2.1486 | 4.0496 | 2.5650 | 3.1043 | 2.5080 | 3.0538 | 1.7413 | 2.4844 | 2.5102 | 3.0586 | 4.6482 | H11 | 2.7692 | 2.1535 | 1.0883 | 2.1486 | 4.0496 | 3.1043 | 2.5650 | 3.0538 | 2.5080 | 1.7413 | 2.4844 | 3.0586 | 2.5102 | 4.6482 | H12 | 4.7049 | 3.4897 | 2.1710 | 1.0856 | 5.8390 | 4.8778 | 4.8778 | 3.7800 | 3.7800 | 2.4844 | 2.4844 | 1.7543 | 1.7543 | 6.6059 | H13 | 4.2226 | 2.8089 | 2.1708 | 1.0862 | 5.0723 | 4.4206 | 4.7561 | 2.6082 | 3.1401 | 2.5102 | 3.0586 | 1.7543 | 1.7537 | 5.9322 | H14 | 4.2226 | 2.8089 | 2.1708 | 1.0862 | 5.0723 | 4.7561 | 4.4206 | 3.1401 | 2.6082 | 3.0586 | 2.5102 | 1.7543 | 1.7537 | 5.9322 | H15 | 1.9394 | 3.2052 | 4.4605 | 5.7357 | 0.9465 | 2.3116 | 2.3116 | 3.4570 | 3.4570 | 4.6482 | 4.6482 | 6.6059 | 5.9322 | 5.9322 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.936 | C1 | C2 | H8 | 108.400 | |
C1 | C2 | H9 | 108.400 | C1 | O5 | H15 | 109.636 | |
C2 | C1 | O5 | 108.215 | C2 | C1 | H6 | 110.009 | |
C2 | C1 | H7 | 110.009 | C2 | C3 | C4 | 112.738 | |
C2 | C3 | H10 | 109.558 | C2 | C3 | H11 | 109.558 | |
C3 | C2 | H8 | 110.104 | C3 | C2 | H9 | 110.104 | |
C3 | C4 | H12 | 111.196 | C3 | C4 | H13 | 111.143 | |
C3 | C4 | H14 | 111.143 | C4 | C3 | H10 | 109.255 | |
C4 | C3 | H11 | 109.255 | O5 | C1 | H6 | 110.603 | |
O5 | C1 | H7 | 110.603 | H6 | C1 | H7 | 107.407 | |
H8 | C2 | H9 | 106.680 | H10 | C3 | H11 | 106.268 | |
H12 | C4 | H13 | 107.761 | H12 | C4 | H14 | 107.761 | |
H13 | C4 | H14 | 107.669 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.020 | |||
2 | C | -0.316 | |||
3 | C | -0.319 | |||
4 | C | -0.477 | |||
5 | O | -0.743 | |||
6 | H | 0.134 | |||
7 | H | 0.134 | |||
8 | H | 0.170 | |||
9 | H | 0.170 | |||
10 | H | 0.154 | |||
11 | H | 0.154 | |||
12 | H | 0.162 | |||
13 | H | 0.159 | |||
14 | H | 0.159 | |||
15 | H | 0.438 |
x | y | z | Total | |
---|---|---|---|---|
0.291 | -1.670 | 0.000 | 1.695 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.633 | 0.069 | 0.000 |
y | 0.069 | 6.265 | 0.000 |
z | 0.000 | 0.000 | 6.028 |
<r2> | 186.167 |
---|---|
(<r2>)1/2 | 13.644 |