Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -345.029717 |
Energy at 298.15K | |
HF Energy | -343.559624 |
Nuclear repulsion energy | 321.878528 |
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' | 3240 | 3240 | 8.11 | 286.21 | 0.10 | 0.17 |
2 | A' | 3234 | 3234 | 5.80 | 20.19 | 0.49 | 0.65 |
3 | A' | 3225 | 3225 | 4.49 | 77.94 | 0.73 | 0.84 |
4 | A' | 3215 | 3215 | 0.58 | 65.20 | 0.72 | 0.83 |
5 | A' | 3202 | 3202 | 2.78 | 48.32 | 0.37 | 0.54 |
6 | A' | 2953 | 2953 | 100.28 | 133.62 | 0.25 | 0.40 |
7 | A' | 1746 | 1746 | 172.03 | 95.33 | 0.33 | 0.50 |
8 | A' | 1651 | 1651 | 14.13 | 57.66 | 0.54 | 0.70 |
9 | A' | 1636 | 1636 | 9.37 | 10.72 | 0.54 | 0.70 |
10 | A' | 1528 | 1528 | 0.63 | 1.87 | 0.32 | 0.48 |
11 | A' | 1490 | 1490 | 10.96 | 2.03 | 0.20 | 0.33 |
12 | A' | 1477 | 1477 | 2.61 | 1.57 | 0.57 | 0.73 |
13 | A' | 1420 | 1420 | 7.28 | 2.01 | 0.30 | 0.46 |
14 | A' | 1338 | 1338 | 14.06 | 1.58 | 0.38 | 0.55 |
15 | A' | 1243 | 1243 | 55.31 | 29.85 | 0.21 | 0.34 |
16 | A' | 1194 | 1194 | 8.30 | 5.28 | 0.20 | 0.34 |
17 | A' | 1188 | 1188 | 1.23 | 4.80 | 0.70 | 0.82 |
18 | A' | 1103 | 1103 | 4.39 | 0.61 | 0.18 | 0.30 |
19 | A' | 1047 | 1047 | 2.87 | 10.75 | 0.06 | 0.11 |
20 | A' | 1017 | 1017 | 0.80 | 32.74 | 0.06 | 0.11 |
21 | A' | 842 | 842 | 33.06 | 11.24 | 0.13 | 0.23 |
22 | A' | 657 | 657 | 18.81 | 3.86 | 0.29 | 0.45 |
23 | A' | 620 | 620 | 0.55 | 4.88 | 0.75 | 0.86 |
24 | A' | 438 | 438 | 0.39 | 4.84 | 0.27 | 0.43 |
25 | A' | 216 | 216 | 7.51 | 0.72 | 0.50 | 0.67 |
26 | A" | 1023 | 1023 | 1.37 | 2.53 | 0.75 | 0.86 |
27 | A" | 985 | 985 | 0.01 | 0.01 | 0.75 | 0.86 |
28 | A" | 976 | 976 | 0.01 | 0.19 | 0.75 | 0.86 |
29 | A" | 930 | 930 | 0.95 | 0.10 | 0.75 | 0.86 |
30 | A" | 873 | 873 | 0.01 | 0.01 | 0.75 | 0.86 |
31 | A" | 760 | 760 | 74.94 | 0.10 | 0.75 | 0.86 |
32 | A" | 676 | 676 | 4.20 | 0.02 | 0.75 | 0.86 |
33 | A" | 465 | 465 | 6.86 | 0.12 | 0.75 | 0.86 |
34 | A" | 416 | 416 | 0.05 | 0.02 | 0.75 | 0.86 |
35 | A" | 234 | 234 | 7.14 | 0.96 | 0.75 | 0.86 |
36 | A" | 111 | 111 | 4.48 | 1.39 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.17592 | 0.05245 | 0.04040 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.568 | 0.000 |
C2 | -1.041 | -0.361 | 0.000 |
C3 | -0.749 | -1.717 | 0.000 |
C4 | 0.578 | -2.147 | 0.000 |
C5 | 1.616 | -1.220 | 0.000 |
C6 | 1.326 | 0.140 | 0.000 |
C7 | -0.288 | 2.016 | 0.000 |
O8 | -1.403 | 2.498 | 0.000 |
H9 | 0.606 | 2.663 | 0.000 |
H10 | -2.058 | -0.001 | 0.000 |
H11 | -1.548 | -2.441 | 0.000 |
H12 | 0.801 | -3.203 | 0.000 |
H13 | 2.641 | -1.556 | 0.000 |
H14 | 2.122 | 0.871 | 0.000 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | O8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3955 | 2.4044 | 2.7761 | 2.4103 | 1.3939 | 1.4764 | 2.3856 | 2.1809 | 2.1357 | 3.3843 | 3.8552 | 3.3895 | 2.1436 | C2 | 1.3955 | 1.3869 | 2.4109 | 2.7927 | 2.4198 | 2.4936 | 2.8815 | 3.4436 | 1.0791 | 2.1412 | 3.3867 | 3.8714 | 3.3947 | C3 | 2.4044 | 1.3869 | 1.3949 | 2.4163 | 2.7840 | 3.7612 | 4.2649 | 4.5845 | 2.1585 | 1.0789 | 2.1470 | 3.3935 | 3.8648 | C4 | 2.7761 | 2.4109 | 1.3949 | 1.3915 | 2.4057 | 4.2524 | 5.0496 | 4.8103 | 3.3997 | 2.1465 | 1.0791 | 2.1457 | 3.3899 | C5 | 2.4103 | 2.7927 | 2.4163 | 1.3915 | 1.3900 | 3.7549 | 4.7891 | 4.0125 | 3.8715 | 3.3916 | 2.1439 | 1.0787 | 2.1513 | C6 | 1.3939 | 2.4198 | 2.7840 | 2.4057 | 1.3900 | 2.4756 | 3.6069 | 2.6246 | 3.3877 | 3.8629 | 3.3833 | 2.1457 | 1.0809 | C7 | 1.4764 | 2.4936 | 3.7612 | 4.2524 | 3.7549 | 2.4756 | 1.2143 | 1.1036 | 2.6839 | 4.6321 | 5.3315 | 4.6199 | 2.6685 | O8 | 2.3856 | 2.8815 | 4.2649 | 5.0496 | 4.7891 | 3.6069 | 1.2143 | 2.0155 | 2.5833 | 4.9412 | 6.1117 | 5.7261 | 3.8822 | H9 | 2.1809 | 3.4436 | 4.5845 | 4.8103 | 4.0125 | 2.6246 | 1.1036 | 2.0155 | 3.7679 | 5.5403 | 5.8693 | 4.6847 | 2.3476 | H10 | 2.1357 | 1.0791 | 2.1585 | 3.3997 | 3.8715 | 3.3877 | 2.6839 | 2.5833 | 3.7679 | 2.4931 | 4.2928 | 4.9502 | 4.2706 | H11 | 3.3843 | 2.1412 | 1.0789 | 2.1465 | 3.3916 | 3.8629 | 4.6321 | 4.9412 | 5.5403 | 2.4931 | 2.4692 | 4.2815 | 4.9437 | H12 | 3.8552 | 3.3867 | 2.1470 | 1.0791 | 2.1439 | 3.3833 | 5.3315 | 6.1117 | 5.8693 | 4.2928 | 2.4692 | 2.4692 | 4.2827 | H13 | 3.3895 | 3.8714 | 3.3935 | 2.1457 | 1.0787 | 2.1457 | 4.6199 | 5.7261 | 4.6847 | 4.9502 | 4.2815 | 2.4692 | 2.4821 | H14 | 2.1436 | 3.3947 | 3.8648 | 3.3899 | 2.1513 | 1.0809 | 2.6685 | 3.8822 | 2.3476 | 4.2706 | 4.9437 | 4.2827 | 2.4821 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 119.570 | C1 | C2 | H10 | 118.767 | |
C1 | C6 | C5 | 119.946 | C1 | C6 | H14 | 119.497 | |
C1 | C7 | O8 | 124.614 | C1 | C7 | H9 | 114.640 | |
C2 | C1 | C6 | 120.339 | C2 | C1 | C7 | 120.495 | |
C2 | C3 | C4 | 120.145 | C2 | C3 | H11 | 120.017 | |
C3 | C2 | H10 | 121.663 | C3 | C4 | C5 | 120.260 | |
C3 | C4 | H12 | 119.876 | C4 | C3 | H11 | 119.838 | |
C4 | C5 | C6 | 119.740 | C4 | C5 | H13 | 120.062 | |
C5 | C4 | H12 | 119.864 | C5 | C6 | H14 | 120.557 | |
C6 | C1 | C7 | 119.166 | C6 | C5 | H13 | 120.198 | |
O8 | C7 | H9 | 120.746 |