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 | -232.932580 |
Energy at 298.15K | -232.943832 |
HF Energy | -232.164372 |
Nuclear repulsion energy | 185.376786 |
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' | 3895 | 3647 | 20.27 | |||
2 | A' | 3222 | 3017 | 30.83 | |||
3 | A' | 3131 | 2932 | 38.54 | |||
4 | A' | 3125 | 2927 | 19.48 | |||
5 | A' | 3114 | 2916 | 19.63 | |||
6 | A' | 3067 | 2873 | 50.16 | |||
7 | A' | 1590 | 1489 | 2.98 | |||
8 | A' | 1568 | 1469 | 3.73 | |||
9 | A' | 1555 | 1456 | 1.00 | |||
10 | A' | 1547 | 1449 | 0.15 | |||
11 | A' | 1504 | 1408 | 11.42 | |||
12 | A' | 1467 | 1373 | 1.52 | |||
13 | A' | 1436 | 1344 | 1.82 | |||
14 | A' | 1342 | 1256 | 17.61 | |||
15 | A' | 1273 | 1192 | 46.43 | |||
16 | A' | 1151 | 1078 | 1.14 | |||
17 | A' | 1111 | 1040 | 5.15 | |||
18 | A' | 1100 | 1030 | 81.08 | |||
19 | A' | 1045 | 978 | 0.39 | |||
20 | A' | 937 | 877 | 12.55 | |||
21 | A' | 447 | 418 | 13.41 | |||
22 | A' | 404 | 379 | 0.10 | |||
23 | A' | 189 | 177 | 2.70 | |||
24 | A" | 3220 | 3016 | 44.31 | |||
25 | A" | 3193 | 2991 | 37.93 | |||
26 | A" | 3162 | 2961 | 6.44 | |||
27 | A" | 3114 | 2916 | 51.81 | |||
28 | A" | 1560 | 1461 | 5.54 | |||
29 | A" | 1364 | 1278 | 0.12 | |||
30 | A" | 1354 | 1268 | 1.22 | |||
31 | A" | 1288 | 1206 | 0.13 | |||
32 | A" | 1227 | 1149 | 2.35 | |||
33 | A" | 982 | 919 | 0.15 | |||
34 | A" | 837 | 784 | 1.49 | |||
35 | A" | 762 | 714 | 1.24 | |||
36 | A" | 289 | 271 | 124.29 | |||
37 | A" | 262 | 246 | 2.17 | |||
38 | A" | 120 | 112 | 1.47 | |||
39 | A" | 111 | 104 | 5.57 |
A | B | C |
---|---|---|
0.62535 | 0.06641 | 0.06282 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.350 | -0.349 | 0.000 |
C2 | 0.000 | 0.337 | 0.000 |
C3 | -1.165 | -0.648 | 0.000 |
C4 | -2.520 | 0.051 | 0.000 |
O5 | 2.351 | 0.667 | 0.000 |
H6 | 1.439 | -0.993 | 0.884 |
H7 | 1.439 | -0.993 | -0.884 |
H8 | -0.057 | 0.985 | 0.877 |
H9 | -0.057 | 0.985 | -0.877 |
H10 | -1.090 | -1.298 | 0.875 |
H11 | -1.090 | -1.298 | -0.875 |
H12 | -3.338 | -0.668 | 0.000 |
H13 | -2.629 | 0.684 | 0.881 |
H14 | -2.629 | 0.684 | -0.881 |
H15 | 3.210 | 0.230 | 0.000 |
C1 | C2 | C3 | C4 | O5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5148 | 2.5328 | 3.8910 | 1.4263 | 1.0968 | 1.0968 | 2.1284 | 2.1284 | 2.7605 | 2.7605 | 4.6994 | 4.2042 | 4.2042 | 1.9477 | C2 | 1.5148 | 1.5251 | 2.5362 | 2.3739 | 2.1496 | 2.1496 | 1.0921 | 1.0921 | 2.1512 | 2.1512 | 3.4863 | 2.7938 | 2.7938 | 3.2117 | C3 | 2.5328 | 1.5251 | 1.5246 | 3.7534 | 2.7717 | 2.7717 | 2.1592 | 2.1592 | 1.0932 | 1.0932 | 2.1735 | 2.1659 | 2.1659 | 4.4619 | C4 | 3.8910 | 2.5362 | 1.5246 | 4.9096 | 4.1889 | 4.1889 | 2.7765 | 2.7765 | 2.1522 | 2.1522 | 1.0894 | 1.0899 | 1.0899 | 5.7327 | O5 | 1.4263 | 2.3739 | 3.7534 | 4.9096 | 2.0896 | 2.0896 | 2.5821 | 2.5821 | 4.0578 | 4.0578 | 5.8436 | 5.0567 | 5.0567 | 0.9640 | H6 | 1.0968 | 2.1496 | 2.7717 | 4.1889 | 2.0896 | 1.7680 | 2.4798 | 3.0416 | 2.5476 | 3.0960 | 4.8696 | 4.3999 | 4.7406 | 2.3260 | H7 | 1.0968 | 2.1496 | 2.7717 | 4.1889 | 2.0896 | 1.7680 | 3.0416 | 2.4798 | 3.0960 | 2.5476 | 4.8696 | 4.7406 | 4.3999 | 2.3260 | H8 | 2.1284 | 1.0921 | 2.1592 | 2.7765 | 2.5821 | 2.4798 | 3.0416 | 1.7545 | 2.5060 | 3.0580 | 3.7776 | 2.5893 | 3.1296 | 3.4657 | H9 | 2.1284 | 1.0921 | 2.1592 | 2.7765 | 2.5821 | 3.0416 | 2.4798 | 1.7545 | 3.0580 | 2.5060 | 3.7776 | 3.1296 | 2.5893 | 3.4657 | H10 | 2.7605 | 2.1512 | 1.0932 | 2.1522 | 4.0578 | 2.5476 | 3.0960 | 2.5060 | 3.0580 | 1.7506 | 2.4938 | 2.5095 | 3.0627 | 4.6463 | H11 | 2.7605 | 2.1512 | 1.0932 | 2.1522 | 4.0578 | 3.0960 | 2.5476 | 3.0580 | 2.5060 | 1.7506 | 2.4938 | 3.0627 | 2.5095 | 4.6463 | H12 | 4.6994 | 3.4863 | 2.1735 | 1.0894 | 5.8436 | 4.8696 | 4.8696 | 3.7776 | 3.7776 | 2.4938 | 2.4938 | 1.7628 | 1.7628 | 6.6094 | H13 | 4.2042 | 2.7938 | 2.1659 | 1.0899 | 5.0567 | 4.3999 | 4.7406 | 2.5893 | 3.1296 | 2.5095 | 3.0627 | 1.7628 | 1.7611 | 5.9219 | H14 | 4.2042 | 2.7938 | 2.1659 | 1.0899 | 5.0567 | 4.7406 | 4.3999 | 3.1296 | 2.5893 | 3.0627 | 2.5095 | 1.7628 | 1.7611 | 5.9219 | H15 | 1.9477 | 3.2117 | 4.4619 | 5.7327 | 0.9640 | 2.3260 | 2.3260 | 3.4657 | 3.4657 | 4.6463 | 4.6463 | 6.6094 | 5.9219 | 5.9219 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.853 | C1 | C2 | H8 | 108.375 | |
C1 | C2 | H9 | 108.375 | C1 | O5 | H15 | 107.572 | |
C2 | C1 | O5 | 107.600 | C2 | C1 | H6 | 109.760 | |
C2 | C1 | H7 | 109.760 | C2 | C3 | C4 | 112.528 | |
C2 | C3 | H10 | 109.375 | C2 | C3 | H11 | 109.375 | |
C3 | C2 | H8 | 110.076 | C3 | C2 | H9 | 110.076 | |
C3 | C4 | H12 | 111.420 | C3 | C4 | H13 | 110.773 | |
C3 | C4 | H14 | 110.773 | C4 | C3 | H10 | 109.496 | |
C4 | C3 | H11 | 109.496 | O5 | C1 | H6 | 111.158 | |
O5 | C1 | H7 | 111.158 | H6 | C1 | H7 | 107.409 | |
H8 | C2 | H9 | 106.886 | H10 | C3 | H11 | 106.382 | |
H12 | C4 | H13 | 107.975 | H12 | C4 | H14 | 107.975 | |
H13 | C4 | H14 | 107.782 |