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 | -306.797167 |
Energy at 298.15K | |
HF Energy | -305.874579 |
Nuclear repulsion energy | 244.016188 |
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' | 3242 | 3042 | 5.44 | |||
2 | A' | 3196 | 2999 | 20.18 | |||
3 | A' | 3128 | 2935 | 14.98 | |||
4 | A' | 3126 | 2933 | 0.39 | |||
5 | A' | 3115 | 2922 | 12.98 | |||
6 | A' | 1913 | 1795 | 237.42 | |||
7 | A' | 1584 | 1487 | 4.34 | |||
8 | A' | 1559 | 1463 | 3.12 | |||
9 | A' | 1535 | 1440 | 12.28 | |||
10 | A' | 1494 | 1402 | 6.89 | |||
11 | A' | 1468 | 1378 | 101.11 | |||
12 | A' | 1442 | 1353 | 7.38 | |||
13 | A' | 1353 | 1270 | 415.01 | |||
14 | A' | 1187 | 1114 | 22.62 | |||
15 | A' | 1139 | 1068 | 67.59 | |||
16 | A' | 1055 | 990 | 5.74 | |||
17 | A' | 990 | 929 | 6.24 | |||
18 | A' | 903 | 848 | 9.59 | |||
19 | A' | 662 | 621 | 10.27 | |||
20 | A' | 441 | 414 | 0.88 | |||
21 | A' | 384 | 360 | 10.49 | |||
22 | A' | 202 | 190 | 5.37 | |||
23 | A" | 3206 | 3008 | 30.20 | |||
24 | A" | 3201 | 3004 | 4.22 | |||
25 | A" | 3173 | 2977 | 10.05 | |||
26 | A" | 1548 | 1452 | 5.94 | |||
27 | A" | 1534 | 1439 | 8.90 | |||
28 | A" | 1337 | 1255 | 0.55 | |||
29 | A" | 1228 | 1153 | 5.10 | |||
30 | A" | 1106 | 1038 | 7.32 | |||
31 | A" | 840 | 788 | 0.36 | |||
32 | A" | 620 | 582 | 7.34 | |||
33 | A" | 277 | 260 | 1.07 | |||
34 | A" | 156 | 146 | 4.93 | |||
35 | A" | 89 | 84 | 0.22 | |||
36 | A" | 73 | 69 | 0.57 |
A | B | C |
---|---|---|
0.28178 | 0.07021 | 0.05803 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.307 | 0.026 | 0.000 |
C2 | -0.904 | -0.516 | 0.000 |
O3 | 0.000 | 0.482 | 0.000 |
O4 | -0.604 | -1.686 | 0.000 |
C5 | 1.377 | 0.063 | 0.000 |
C6 | 2.222 | 1.318 | 0.000 |
H7 | -3.013 | -0.803 | 0.000 |
H8 | -2.460 | 0.653 | 0.882 |
H9 | -2.460 | 0.653 | -0.882 |
H10 | 1.561 | -0.556 | 0.883 |
H11 | 1.561 | -0.556 | -0.883 |
H12 | 3.283 | 1.053 | 0.000 |
H13 | 2.014 | 1.922 | -0.887 |
H14 | 2.014 | 1.922 | 0.887 |
C1 | C2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5041 | 2.3513 | 2.4151 | 3.6839 | 4.7090 | 1.0891 | 1.0929 | 1.0929 | 4.0097 | 4.0097 | 5.6832 | 4.8003 | 4.8003 | C2 | 1.5041 | 1.3470 | 1.2077 | 2.3533 | 3.6242 | 2.1284 | 2.1373 | 2.1373 | 2.6185 | 2.6185 | 4.4714 | 3.9040 | 3.9040 | O3 | 2.3513 | 1.3470 | 2.2509 | 1.4396 | 2.3738 | 3.2755 | 2.6192 | 2.6192 | 2.0723 | 2.0723 | 3.3323 | 2.6291 | 2.6291 | O4 | 2.4151 | 1.2077 | 2.2509 | 2.6422 | 4.1240 | 2.5661 | 3.1139 | 3.1139 | 2.5965 | 2.5965 | 4.7550 | 4.5444 | 4.5444 | C5 | 3.6839 | 2.3533 | 1.4396 | 2.6422 | 1.5131 | 4.4745 | 3.9814 | 3.9814 | 1.0935 | 1.0935 | 2.1480 | 2.1557 | 2.1557 | C6 | 4.7090 | 3.6242 | 2.3738 | 4.1240 | 1.5131 | 5.6480 | 4.8106 | 4.8106 | 2.1744 | 2.1744 | 1.0938 | 1.0927 | 1.0927 | H7 | 1.0891 | 2.1284 | 3.2755 | 2.5661 | 4.4745 | 5.6480 | 1.7896 | 1.7896 | 4.6649 | 4.6649 | 6.5638 | 5.7857 | 5.7857 | H8 | 1.0929 | 2.1373 | 2.6192 | 3.1139 | 3.9814 | 4.8106 | 1.7896 | 1.7645 | 4.1991 | 4.5549 | 5.8245 | 4.9754 | 4.6503 | H9 | 1.0929 | 2.1373 | 2.6192 | 3.1139 | 3.9814 | 4.8106 | 1.7896 | 1.7645 | 4.5549 | 4.1991 | 5.8245 | 4.6503 | 4.9754 | H10 | 4.0097 | 2.6185 | 2.0723 | 2.5965 | 1.0935 | 2.1744 | 4.6649 | 4.1991 | 4.5549 | 1.7653 | 2.5168 | 3.0781 | 2.5187 | H11 | 4.0097 | 2.6185 | 2.0723 | 2.5965 | 1.0935 | 2.1744 | 4.6649 | 4.5549 | 4.1991 | 1.7653 | 2.5168 | 2.5187 | 3.0781 | H12 | 5.6832 | 4.4714 | 3.3323 | 4.7550 | 2.1480 | 1.0938 | 6.5638 | 5.8245 | 5.8245 | 2.5168 | 2.5168 | 1.7754 | 1.7754 | H13 | 4.8003 | 3.9040 | 2.6291 | 4.5444 | 2.1557 | 1.0927 | 5.7857 | 4.9754 | 4.6503 | 3.0781 | 2.5187 | 1.7754 | 1.7736 | H14 | 4.8003 | 3.9040 | 2.6291 | 4.5444 | 2.1557 | 1.0927 | 5.7857 | 4.6503 | 4.9754 | 2.5187 | 3.0781 | 1.7754 | 1.7736 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 110.995 | C1 | C2 | O4 | 125.545 | |
C2 | C1 | H7 | 109.277 | C2 | C1 | H8 | 109.751 | |
C2 | C1 | H9 | 109.751 | C2 | O3 | C5 | 115.195 | |
O3 | C2 | O4 | 123.460 | O3 | C5 | C6 | 106.985 | |
O3 | C5 | H10 | 109.020 | O3 | C5 | H11 | 109.020 | |
C5 | C6 | H12 | 109.925 | C5 | C6 | H13 | 110.604 | |
C5 | C6 | H14 | 110.604 | C6 | C5 | H10 | 112.058 | |
C6 | C5 | H11 | 112.058 | H7 | C1 | H8 | 110.196 | |
H7 | C1 | H9 | 110.196 | H8 | C1 | H9 | 107.651 | |
H10 | C5 | H11 | 107.639 | H12 | C6 | H13 | 108.578 | |
H12 | C6 | H14 | 108.578 | H13 | C6 | H14 | 108.492 |