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 | -306.781223 |
Energy at 298.15K | |
HF Energy | -305.873859 |
Nuclear repulsion energy | 243.497745 |
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' | 3216 | 3044 | 6.34 | |||
2 | A' | 3171 | 3001 | 21.36 | |||
3 | A' | 3104 | 2938 | 15.44 | |||
4 | A' | 3101 | 2935 | 1.04 | |||
5 | A' | 3089 | 2924 | 13.91 | |||
6 | A' | 1895 | 1794 | 228.11 | |||
7 | A' | 1576 | 1492 | 3.99 | |||
8 | A' | 1551 | 1468 | 3.03 | |||
9 | A' | 1528 | 1446 | 11.71 | |||
10 | A' | 1486 | 1407 | 5.85 | |||
11 | A' | 1462 | 1384 | 93.04 | |||
12 | A' | 1436 | 1359 | 6.95 | |||
13 | A' | 1344 | 1272 | 417.91 | |||
14 | A' | 1181 | 1117 | 20.61 | |||
15 | A' | 1132 | 1071 | 69.28 | |||
16 | A' | 1050 | 994 | 5.97 | |||
17 | A' | 983 | 930 | 6.72 | |||
18 | A' | 897 | 849 | 10.31 | |||
19 | A' | 657 | 622 | 10.02 | |||
20 | A' | 438 | 415 | 0.81 | |||
21 | A' | 381 | 361 | 10.15 | |||
22 | A' | 201 | 190 | 5.25 | |||
23 | A" | 3181 | 3011 | 32.47 | |||
24 | A" | 3177 | 3007 | 4.84 | |||
25 | A" | 3149 | 2981 | 9.74 | |||
26 | A" | 1540 | 1457 | 5.62 | |||
27 | A" | 1527 | 1445 | 8.41 | |||
28 | A" | 1329 | 1258 | 0.48 | |||
29 | A" | 1223 | 1157 | 4.95 | |||
30 | A" | 1101 | 1042 | 6.92 | |||
31 | A" | 836 | 791 | 0.30 | |||
32 | A" | 615 | 582 | 7.48 | |||
33 | A" | 275 | 260 | 1.09 | |||
34 | A" | 155 | 146 | 4.92 | |||
35 | A" | 88 | 83 | 0.19 | |||
36 | A" | 72 | 68 | 0.56 |
A | B | C |
---|---|---|
0.28021 | 0.06995 | 0.05780 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.310 | 0.026 | 0.000 |
C2 | -0.905 | -0.520 | 0.000 |
O3 | 0.000 | 0.483 | 0.000 |
O4 | -0.604 | -1.692 | 0.000 |
C5 | 1.381 | 0.064 | 0.000 |
C6 | 2.224 | 1.323 | 0.000 |
H7 | -3.019 | -0.804 | 0.000 |
H8 | -2.464 | 0.653 | 0.884 |
H9 | -2.464 | 0.653 | -0.884 |
H10 | 1.566 | -0.555 | 0.885 |
H11 | 1.566 | -0.555 | -0.885 |
H12 | 3.288 | 1.061 | 0.000 |
H13 | 2.014 | 1.928 | -0.889 |
H14 | 2.014 | 1.928 | 0.889 |
C1 | C2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5069 | 2.3547 | 2.4208 | 3.6906 | 4.7155 | 1.0914 | 1.0951 | 1.0951 | 4.0177 | 4.0177 | 5.6925 | 4.8064 | 4.8064 | C2 | 1.5069 | 1.3508 | 1.2105 | 2.3591 | 3.6313 | 2.1327 | 2.1416 | 2.1416 | 2.6249 | 2.6249 | 4.4809 | 3.9116 | 3.9116 | O3 | 2.3547 | 1.3508 | 2.2575 | 1.4426 | 2.3771 | 3.2817 | 2.6231 | 2.6231 | 2.0765 | 2.0765 | 3.3382 | 2.6330 | 2.6330 | O4 | 2.4208 | 1.2105 | 2.2575 | 2.6505 | 4.1341 | 2.5726 | 3.1209 | 3.1209 | 2.6050 | 2.6050 | 4.7673 | 4.5551 | 4.5551 | C5 | 3.6906 | 2.3591 | 1.4426 | 2.6505 | 1.5152 | 4.4842 | 3.9883 | 3.9883 | 1.0956 | 1.0956 | 2.1518 | 2.1594 | 2.1594 | C6 | 4.7155 | 3.6313 | 2.3771 | 4.1341 | 1.5152 | 5.6576 | 4.8168 | 4.8168 | 2.1779 | 2.1779 | 1.0961 | 1.0949 | 1.0949 | H7 | 1.0914 | 2.1327 | 3.2817 | 2.5726 | 4.4842 | 5.6576 | 1.7926 | 1.7926 | 4.6760 | 4.6760 | 6.5765 | 5.7948 | 5.7948 | H8 | 1.0951 | 2.1416 | 2.6231 | 3.1209 | 3.9883 | 4.8168 | 1.7926 | 1.7683 | 4.2070 | 4.5636 | 5.8333 | 4.9815 | 4.6554 | H9 | 1.0951 | 2.1416 | 2.6231 | 3.1209 | 3.9883 | 4.8168 | 1.7926 | 1.7683 | 4.5636 | 4.2070 | 5.8333 | 4.6554 | 4.9815 | H10 | 4.0177 | 2.6249 | 2.0765 | 2.6050 | 1.0956 | 2.1779 | 4.6760 | 4.2070 | 4.5636 | 1.7690 | 2.5214 | 3.0836 | 2.5229 | H11 | 4.0177 | 2.6249 | 2.0765 | 2.6050 | 1.0956 | 2.1779 | 4.6760 | 4.5636 | 4.2070 | 1.7690 | 2.5214 | 2.5229 | 3.0836 | H12 | 5.6925 | 4.4809 | 3.3382 | 4.7673 | 2.1518 | 1.0961 | 6.5765 | 5.8333 | 5.8333 | 2.5214 | 2.5214 | 1.7789 | 1.7789 | H13 | 4.8064 | 3.9116 | 2.6330 | 4.5551 | 2.1594 | 1.0949 | 5.7948 | 4.9815 | 4.6554 | 3.0836 | 2.5229 | 1.7789 | 1.7771 | H14 | 4.8064 | 3.9116 | 2.6330 | 4.5551 | 2.1594 | 1.0949 | 5.7948 | 4.6554 | 4.9815 | 2.5229 | 3.0836 | 1.7789 | 1.7771 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 110.856 | C1 | C2 | O4 | 125.610 | |
C2 | C1 | H7 | 109.289 | C2 | C1 | H8 | 109.778 | |
C2 | C1 | H9 | 109.778 | C2 | O3 | C5 | 115.211 | |
O3 | C2 | O4 | 123.534 | O3 | C5 | C6 | 106.941 | |
O3 | C5 | H10 | 109.027 | O3 | C5 | H11 | 109.027 | |
C5 | C6 | H12 | 109.939 | C5 | C6 | H13 | 110.615 | |
C5 | C6 | H14 | 110.615 | C6 | C5 | H10 | 112.059 | |
C6 | C5 | H11 | 112.059 | H7 | C1 | H8 | 110.147 | |
H7 | C1 | H9 | 110.147 | H8 | C1 | H9 | 107.685 | |
H10 | C5 | H11 | 107.667 | H12 | C6 | H13 | 108.562 | |
H12 | C6 | H14 | 108.562 | H13 | C6 | H14 | 108.488 |