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 | -268.648080 |
Energy at 298.15K | -268.653626 |
HF Energy | -267.677507 |
Nuclear repulsion energy | 193.814069 |
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' | 3313 | 3129 | 3.15 | |||
2 | A' | 3239 | 3059 | 1.78 | |||
3 | A' | 3226 | 3047 | 3.80 | |||
4 | A' | 3210 | 3032 | 2.24 | |||
5 | A' | 3189 | 3012 | 4.42 | |||
6 | A' | 2951 | 2787 | 85.25 | |||
7 | A' | 1764 | 1666 | 200.02 | |||
8 | A' | 1704 | 1610 | 19.56 | |||
9 | A' | 1646 | 1555 | 7.47 | |||
10 | A' | 1468 | 1386 | 3.41 | |||
11 | A' | 1430 | 1351 | 0.59 | |||
12 | A' | 1331 | 1257 | 2.13 | |||
13 | A' | 1322 | 1248 | 1.67 | |||
14 | A' | 1265 | 1195 | 3.76 | |||
15 | A' | 1201 | 1134 | 22.25 | |||
16 | A' | 1140 | 1077 | 82.90 | |||
17 | A' | 970 | 916 | 3.88 | |||
18 | A' | 596 | 563 | 11.81 | |||
19 | A' | 431 | 407 | 0.62 | |||
20 | A' | 379 | 358 | 3.66 | |||
21 | A' | 147 | 139 | 5.46 | |||
22 | A" | 1071 | 1011 | 36.78 | |||
23 | A" | 1034 | 977 | 2.77 | |||
24 | A" | 1009 | 953 | 5.99 | |||
25 | A" | 959 | 905 | 28.66 | |||
26 | A" | 884 | 835 | 4.65 | |||
27 | A" | 667 | 630 | 1.83 | |||
28 | A" | 287 | 271 | 5.74 | |||
29 | A" | 211 | 200 | 1.49 | |||
30 | A" | 96 | 91 | 2.62 |
A | B | C |
---|---|---|
0.95689 | 0.04484 | 0.04284 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.090 | -1.589 | 0.000 |
O2 | -1.076 | -2.806 | 0.000 |
C3 | 0.109 | -0.745 | 0.000 |
C4 | 0.000 | 0.598 | 0.000 |
C5 | 1.120 | 1.516 | 0.000 |
C6 | 0.970 | 2.850 | 0.000 |
H7 | -2.046 | -1.025 | 0.000 |
H8 | 1.072 | -1.245 | 0.000 |
H9 | -0.996 | 1.039 | 0.000 |
H10 | 2.116 | 1.082 | 0.000 |
H11 | -0.015 | 3.301 | 0.000 |
H12 | 1.821 | 3.517 | 0.000 |
C1 | O2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2172 | 1.4656 | 2.4437 | 3.8113 | 4.8936 | 1.1103 | 2.1890 | 2.6293 | 4.1725 | 5.0071 | 5.8780 | O2 | 1.2172 | 2.3772 | 3.5704 | 4.8483 | 6.0149 | 2.0280 | 2.6557 | 3.8456 | 5.0306 | 6.1990 | 6.9558 | C3 | 1.4656 | 2.3772 | 1.3478 | 2.4774 | 3.6970 | 2.1730 | 1.0851 | 2.0983 | 2.7144 | 4.0485 | 4.5939 | C4 | 2.4437 | 3.5704 | 1.3478 | 1.4483 | 2.4518 | 2.6121 | 2.1319 | 1.0893 | 2.1703 | 2.7032 | 3.4409 | C5 | 3.8113 | 4.8483 | 2.4774 | 1.4483 | 1.3421 | 4.0602 | 2.7613 | 2.1697 | 1.0859 | 2.1156 | 2.1205 | C6 | 4.8936 | 6.0149 | 3.6970 | 2.4518 | 1.3421 | 4.9108 | 4.0958 | 2.6736 | 2.1063 | 1.0838 | 1.0819 | H7 | 1.1103 | 2.0280 | 2.1730 | 2.6121 | 4.0602 | 4.9108 | 3.1259 | 2.3156 | 4.6651 | 4.7797 | 5.9663 | H8 | 2.1890 | 2.6557 | 1.0851 | 2.1319 | 2.7613 | 4.0958 | 3.1259 | 3.0807 | 2.5502 | 4.6742 | 4.8206 | H9 | 2.6293 | 3.8456 | 2.0983 | 1.0893 | 2.1697 | 2.6736 | 2.3156 | 3.0807 | 3.1122 | 2.4663 | 3.7530 | H10 | 4.1725 | 5.0306 | 2.7144 | 2.1703 | 1.0859 | 2.1063 | 4.6651 | 2.5502 | 3.1122 | 3.0764 | 2.4528 | H11 | 5.0071 | 6.1990 | 4.0485 | 2.7032 | 2.1156 | 1.0838 | 4.7797 | 4.6742 | 2.4663 | 3.0764 | 1.8495 | H12 | 5.8780 | 6.9558 | 4.5939 | 3.4409 | 2.1205 | 1.0819 | 5.9663 | 4.8206 | 3.7530 | 2.4528 | 1.8495 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C4 | 120.528 | C1 | C3 | H8 | 117.449 | |
O2 | C1 | C3 | 124.511 | O2 | C1 | H7 | 121.154 | |
C3 | C1 | H7 | 114.335 | C3 | C4 | C5 | 124.713 | |
C3 | C4 | H9 | 118.470 | C4 | C3 | H8 | 122.024 | |
C4 | C5 | C6 | 122.922 | C4 | C5 | H10 | 117.110 | |
C5 | C4 | H9 | 116.817 | C5 | C6 | H11 | 121.029 | |
C5 | C6 | H12 | 121.677 | C6 | C5 | H10 | 119.967 | |
H11 | C6 | H12 | 117.294 |