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 | -268.905971 |
Energy at 298.15K | -268.913909 |
HF Energy | -268.235178 |
Nuclear repulsion energy | 266.663589 |
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' | 3170 | 3047 | 13.65 | |||
2 | A' | 3145 | 3023 | 6.48 | |||
3 | A' | 3130 | 3008 | 7.12 | |||
4 | A' | 3077 | 2958 | 19.78 | |||
5 | A' | 3022 | 2904 | 20.07 | |||
6 | A' | 1618 | 1555 | 3.56 | |||
7 | A' | 1568 | 1507 | 5.67 | |||
8 | A' | 1541 | 1481 | 10.69 | |||
9 | A' | 1473 | 1416 | 3.16 | |||
10 | A' | 1241 | 1193 | 0.25 | |||
11 | A' | 1217 | 1170 | 0.11 | |||
12 | A' | 1108 | 1064 | 6.58 | |||
13 | A' | 1055 | 1014 | 1.31 | |||
14 | A' | 1021 | 981 | 0.25 | |||
15 | A' | 939 | 903 | 0.00 | |||
16 | A' | 885 | 850 | 0.27 | |||
17 | A' | 791 | 760 | 0.40 | |||
18 | A' | 727 | 699 | 74.06 | |||
19 | A' | 678 | 651 | 3.43 | |||
20 | A' | 534 | 514 | 0.60 | |||
21 | A' | 464 | 446 | 8.62 | |||
22 | A' | 207 | 199 | 2.59 | |||
23 | A" | 3155 | 3032 | 32.77 | |||
24 | A" | 3131 | 3009 | 4.99 | |||
25 | A" | 3090 | 2969 | 13.99 | |||
26 | A" | 1603 | 1540 | 0.07 | |||
27 | A" | 1571 | 1510 | 9.80 | |||
28 | A" | 1495 | 1436 | 4.17 | |||
29 | A" | 1394 | 1340 | 0.25 | |||
30 | A" | 1261 | 1212 | 0.07 | |||
31 | A" | 1183 | 1137 | 0.02 | |||
32 | A" | 1118 | 1074 | 3.74 | |||
33 | A" | 1019 | 979 | 0.02 | |||
34 | A" | 938 | 902 | 0.00 | |||
35 | A" | 846 | 813 | 0.02 | |||
36 | A" | 656 | 630 | 0.08 | |||
37 | A" | 410 | 394 | 0.00 | |||
38 | A" | 346 | 332 | 0.31 | |||
39 | A" | 25 | 24 | 0.18 |
A | B | C |
---|---|---|
0.18157 | 0.08243 | 0.05731 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.007 | 0.916 | 0.000 |
C2 | 0.006 | 0.197 | 1.213 |
C3 | 0.006 | -1.210 | 1.216 |
C4 | 0.005 | -1.919 | 0.000 |
C5 | 0.006 | -1.210 | -1.216 |
C6 | 0.006 | 0.197 | -1.213 |
C7 | -0.026 | 2.449 | 0.000 |
H8 | 0.011 | 0.741 | 2.160 |
H9 | 0.009 | -1.751 | 2.163 |
H10 | 0.008 | -3.008 | 0.000 |
H11 | 0.009 | -1.751 | -2.163 |
H12 | 0.011 | 0.741 | -2.160 |
H13 | -1.064 | 2.816 | 0.000 |
H14 | 0.480 | 2.847 | 0.891 |
H15 | 0.480 | 2.847 | -0.891 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4102 | 2.4493 | 2.8345 | 2.4493 | 1.4102 | 1.5336 | 2.1666 | 3.4336 | 3.9244 | 3.4336 | 2.1666 | 2.1813 | 2.1787 | 2.1787 | C2 | 1.4102 | 1.4070 | 2.4384 | 2.8071 | 2.4261 | 2.5585 | 1.0917 | 2.1669 | 3.4271 | 3.8974 | 3.4162 | 3.0785 | 2.7114 | 3.4171 | C3 | 2.4493 | 1.4070 | 1.4073 | 2.4320 | 2.8071 | 3.8562 | 2.1672 | 1.0903 | 2.1708 | 3.4217 | 3.8988 | 4.3398 | 4.0976 | 4.5963 | C4 | 2.8345 | 2.4384 | 1.4073 | 1.4073 | 2.4384 | 4.3678 | 3.4257 | 2.1691 | 1.0899 | 2.1691 | 3.4257 | 4.8538 | 4.8713 | 4.8713 | C5 | 2.4493 | 2.8071 | 2.4320 | 1.4073 | 1.4070 | 3.8562 | 3.8988 | 3.4217 | 2.1708 | 1.0903 | 2.1672 | 4.3398 | 4.5963 | 4.0976 | C6 | 1.4102 | 2.4261 | 2.8071 | 2.4384 | 1.4070 | 2.5585 | 3.4162 | 3.8974 | 3.4271 | 2.1669 | 1.0917 | 3.0785 | 3.4171 | 2.7114 | C7 | 1.5336 | 2.5585 | 3.8562 | 4.3678 | 3.8562 | 2.5585 | 2.7537 | 4.7244 | 5.4577 | 4.7244 | 2.7537 | 1.1008 | 1.0997 | 1.0997 | H8 | 2.1666 | 1.0917 | 2.1672 | 3.4257 | 3.8988 | 3.4162 | 2.7537 | 2.4919 | 4.3267 | 4.9890 | 4.3190 | 3.1820 | 2.5028 | 3.7368 | H9 | 3.4336 | 2.1669 | 1.0903 | 2.1691 | 3.4217 | 3.8974 | 4.7244 | 2.4919 | 2.5016 | 4.3253 | 4.9890 | 5.1658 | 4.7937 | 5.5398 | H10 | 3.9244 | 3.4271 | 2.1708 | 1.0899 | 2.1708 | 3.4271 | 5.4577 | 4.3267 | 2.5016 | 2.5016 | 4.3267 | 5.9221 | 5.9416 | 5.9416 | H11 | 3.4336 | 3.8974 | 3.4217 | 2.1691 | 1.0903 | 2.1669 | 4.7244 | 4.9890 | 4.3253 | 2.5016 | 2.4919 | 5.1658 | 5.5398 | 4.7937 | H12 | 2.1666 | 3.4162 | 3.8988 | 3.4257 | 2.1672 | 1.0917 | 2.7537 | 4.3190 | 4.9890 | 4.3267 | 2.4919 | 3.1820 | 3.7368 | 2.5028 | H13 | 2.1813 | 3.0785 | 4.3398 | 4.8538 | 4.3398 | 3.0785 | 1.1008 | 3.1820 | 5.1658 | 5.9221 | 5.1658 | 3.1820 | 1.7835 | 1.7835 | H14 | 2.1787 | 2.7114 | 4.0976 | 4.8713 | 4.5963 | 3.4171 | 1.0997 | 2.5028 | 4.7937 | 5.9416 | 5.5398 | 3.7368 | 1.7835 | 1.7826 | H15 | 2.1787 | 3.4171 | 4.5963 | 4.8713 | 4.0976 | 2.7114 | 1.0997 | 3.7368 | 5.5398 | 5.9416 | 4.7937 | 2.5028 | 1.7835 | 1.7826 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.781 | C1 | C2 | H8 | 119.445 | |
C1 | C6 | C5 | 120.781 | C1 | C6 | H12 | 119.445 | |
C1 | C7 | H13 | 110.716 | C1 | C7 | H14 | 110.581 | |
C1 | C7 | H15 | 110.581 | C2 | C1 | C6 | 118.677 | |
C2 | C1 | C7 | 120.652 | C2 | C3 | C4 | 120.102 | |
C2 | C3 | H9 | 119.859 | C3 | C2 | H8 | 119.773 | |
C3 | C4 | C5 | 119.557 | C3 | C4 | H10 | 120.221 | |
C4 | C3 | H9 | 120.039 | C4 | C5 | C6 | 120.102 | |
C4 | C5 | H11 | 120.039 | C5 | C4 | H10 | 120.221 | |
C5 | C6 | H12 | 119.773 | C6 | C1 | C7 | 120.652 | |
C6 | C5 | H11 | 119.859 | H13 | C7 | H14 | 108.290 | |
H13 | C7 | H15 | 108.290 | H14 | C7 | H15 | 108.297 |
Electronic state