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 | -306.921789 |
Energy at 298.15K | |
HF Energy | -305.941930 |
Nuclear repulsion energy | 243.643728 |
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' | 3175 | 3040 | 9.08 | |||
2 | A' | 3127 | 2993 | 28.32 | |||
3 | A' | 3073 | 2942 | 16.86 | |||
4 | A' | 3064 | 2934 | 3.20 | |||
5 | A' | 3049 | 2919 | 17.75 | |||
6 | A' | 1846 | 1767 | 236.19 | |||
7 | A' | 1556 | 1489 | 5.56 | |||
8 | A' | 1528 | 1463 | 3.85 | |||
9 | A' | 1505 | 1441 | 13.60 | |||
10 | A' | 1467 | 1404 | 5.07 | |||
11 | A' | 1440 | 1379 | 82.22 | |||
12 | A' | 1422 | 1361 | 13.29 | |||
13 | A' | 1311 | 1255 | 410.41 | |||
14 | A' | 1166 | 1116 | 18.92 | |||
15 | A' | 1115 | 1068 | 81.65 | |||
16 | A' | 1034 | 990 | 9.05 | |||
17 | A' | 968 | 927 | 6.98 | |||
18 | A' | 888 | 850 | 10.60 | |||
19 | A' | 651 | 624 | 8.88 | |||
20 | A' | 435 | 417 | 0.71 | |||
21 | A' | 379 | 363 | 9.69 | |||
22 | A' | 201 | 192 | 4.66 | |||
23 | A" | 3138 | 3004 | 48.03 | |||
24 | A" | 3136 | 3002 | 6.32 | |||
25 | A" | 3112 | 2979 | 4.07 | |||
26 | A" | 1516 | 1451 | 7.63 | |||
27 | A" | 1504 | 1440 | 9.78 | |||
28 | A" | 1325 | 1268 | 1.07 | |||
29 | A" | 1209 | 1157 | 4.40 | |||
30 | A" | 1085 | 1039 | 5.37 | |||
31 | A" | 823 | 788 | 0.24 | |||
32 | A" | 611 | 585 | 6.26 | |||
33 | A" | 270 | 258 | 1.05 | |||
34 | A" | 152 | 145 | 4.73 | |||
35 | A" | 80 | 76 | 0.08 | |||
36 | A" | 57 | 55 | 0.71 |
A | B | C |
---|---|---|
0.28058 | 0.07000 | 0.05785 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.311 | 0.031 | 0.000 |
C2 | -0.904 | -0.520 | 0.000 |
O3 | 0.000 | 0.483 | 0.000 |
O4 | -0.606 | -1.688 | 0.000 |
C5 | 1.377 | 0.061 | 0.000 |
C6 | 2.228 | 1.317 | 0.000 |
H7 | -3.024 | -0.795 | 0.000 |
H8 | -2.463 | 0.660 | 0.884 |
H9 | -2.463 | 0.660 | -0.884 |
H10 | 1.559 | -0.559 | 0.884 |
H11 | 1.559 | -0.559 | -0.884 |
H12 | 3.291 | 1.049 | 0.000 |
H13 | 2.023 | 1.923 | -0.888 |
H14 | 2.023 | 1.923 | 0.888 |
C1 | C2 | O3 | O4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5105 | 2.3545 | 2.4214 | 3.6880 | 4.7172 | 1.0912 | 1.0949 | 1.0949 | 4.0136 | 4.0136 | 5.6934 | 4.8111 | 4.8111 | C2 | 1.5105 | 1.3499 | 1.2060 | 2.3542 | 3.6308 | 2.1374 | 2.1452 | 2.1452 | 2.6180 | 2.6180 | 4.4788 | 3.9144 | 3.9144 | O3 | 2.3545 | 1.3499 | 2.2536 | 1.4401 | 2.3789 | 3.2826 | 2.6229 | 2.6229 | 2.0735 | 2.0735 | 3.3393 | 2.6372 | 2.6372 | O4 | 2.4214 | 1.2060 | 2.2536 | 2.6440 | 4.1300 | 2.5780 | 3.1214 | 3.1214 | 2.5969 | 2.5969 | 4.7616 | 4.5537 | 4.5537 | C5 | 3.6880 | 2.3542 | 1.4401 | 2.6440 | 1.5165 | 4.4834 | 3.9858 | 3.9858 | 1.0957 | 1.0957 | 2.1536 | 2.1615 | 2.1615 | C6 | 4.7172 | 3.6308 | 2.3789 | 4.1300 | 1.5165 | 5.6603 | 4.8187 | 4.8187 | 2.1789 | 2.1789 | 1.0962 | 1.0951 | 1.0951 | H7 | 1.0912 | 2.1374 | 3.2826 | 2.5780 | 4.4834 | 5.6603 | 1.7917 | 1.7917 | 4.6738 | 4.6738 | 6.5784 | 5.8002 | 5.8002 | H8 | 1.0949 | 2.1452 | 2.6229 | 3.1214 | 3.9858 | 4.8187 | 1.7917 | 1.7670 | 4.2033 | 4.5600 | 5.8346 | 4.9858 | 4.6603 | H9 | 1.0949 | 2.1452 | 2.6229 | 3.1214 | 3.9858 | 4.8187 | 1.7917 | 1.7670 | 4.5600 | 4.2033 | 5.8346 | 4.6603 | 4.9858 | H10 | 4.0136 | 2.6180 | 2.0735 | 2.5969 | 1.0957 | 2.1789 | 4.6738 | 4.2033 | 4.5600 | 1.7690 | 2.5231 | 3.0853 | 2.5250 | H11 | 4.0136 | 2.6180 | 2.0735 | 2.5969 | 1.0957 | 2.1789 | 4.6738 | 4.5600 | 4.2033 | 1.7690 | 2.5231 | 2.5250 | 3.0853 | H12 | 5.6934 | 4.4788 | 3.3393 | 4.7616 | 2.1536 | 1.0962 | 6.5784 | 5.8346 | 5.8346 | 2.5231 | 2.5231 | 1.7783 | 1.7783 | H13 | 4.8111 | 3.9144 | 2.6372 | 4.5537 | 2.1615 | 1.0951 | 5.8002 | 4.9858 | 4.6603 | 3.0853 | 2.5250 | 1.7783 | 1.7770 | H14 | 4.8111 | 3.9144 | 2.6372 | 4.5537 | 2.1615 | 1.0951 | 5.8002 | 4.6603 | 4.9858 | 2.5250 | 3.0853 | 1.7783 | 1.7770 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | O3 | 110.671 | C1 | C2 | O4 | 125.727 | |
C2 | C1 | H7 | 109.421 | C2 | C1 | H8 | 109.816 | |
C2 | C1 | H9 | 109.816 | C2 | O3 | C5 | 115.042 | |
O3 | C2 | O4 | 123.602 | O3 | C5 | C6 | 107.113 | |
O3 | C5 | H10 | 108.955 | O3 | C5 | H11 | 108.955 | |
C5 | C6 | H12 | 109.987 | C5 | C6 | H13 | 110.679 | |
C5 | C6 | H14 | 110.679 | C6 | C5 | H10 | 112.046 | |
C6 | C5 | H11 | 112.046 | H7 | C1 | H8 | 110.090 | |
H7 | C1 | H9 | 110.090 | H8 | C1 | H9 | 107.586 | |
H10 | C5 | H11 | 107.659 | H12 | C6 | H13 | 108.490 | |
H12 | C6 | H14 | 108.490 | H13 | C6 | H14 | 108.450 |