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 | -193.462493 |
Energy at 298.15K | -193.466794 |
HF Energy | -192.761491 |
Nuclear repulsion energy | 142.521979 |
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' | 3529 | 3315 | 60.63 | |||
2 | A' | 3342 | 3139 | 7.17 | |||
3 | A' | 3237 | 3040 | 3.66 | |||
4 | A' | 3227 | 3031 | 14.49 | |||
5 | A' | 3118 | 2929 | 18.47 | |||
6 | A' | 2138 | 2008 | 0.04 | |||
7 | A' | 1694 | 1591 | 13.97 | |||
8 | A' | 1544 | 1450 | 11.57 | |||
9 | A' | 1476 | 1386 | 0.53 | |||
10 | A' | 1448 | 1360 | 3.99 | |||
11 | A' | 1319 | 1239 | 11.72 | |||
12 | A' | 1056 | 992 | 2.45 | |||
13 | A' | 994 | 934 | 0.21 | |||
14 | A' | 787 | 739 | 1.49 | |||
15 | A' | 622 | 584 | 60.46 | |||
16 | A' | 550 | 517 | 2.84 | |||
17 | A' | 399 | 375 | 0.09 | |||
18 | A' | 180 | 169 | 1.49 | |||
19 | A" | 3208 | 3013 | 10.42 | |||
20 | A" | 1517 | 1424 | 7.79 | |||
21 | A" | 1083 | 1017 | 0.40 | |||
22 | A" | 883 | 830 | 53.96 | |||
23 | A" | 729 | 685 | 2.40 | |||
24 | A" | 567 | 533 | 43.89 | |||
25 | A" | 428 | 402 | 15.69 | |||
26 | A" | 242 | 227 | 5.43 | |||
27 | A" | 170 | 159 | 0.16 |
A | B | C |
---|---|---|
0.31254 | 0.13273 | 0.09480 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.458 | 0.822 | 0.000 |
H2 | -1.572 | 1.904 | 0.000 |
H3 | -1.957 | 0.415 | 0.879 |
H4 | -1.957 | 0.415 | -0.879 |
C5 | 0.500 | -2.165 | 0.000 |
H6 | 0.697 | -3.210 | 0.000 |
C7 | 0.296 | -0.957 | 0.000 |
C8 | 0.000 | 0.445 | 0.000 |
C9 | 0.993 | 1.356 | 0.000 |
H10 | 2.031 | 1.058 | 0.000 |
H11 | 0.770 | 2.414 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | C7 | C8 | C9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0880 | 1.0894 | 1.0894 | 3.5713 | 4.5714 | 2.4986 | 1.5058 | 2.5085 | 3.4970 | 2.7376 | H2 | 1.0880 | 1.7712 | 1.7712 | 4.5662 | 5.5945 | 3.4174 | 2.1450 | 2.6234 | 3.7016 | 2.3968 | H3 | 1.0894 | 1.7712 | 1.7577 | 3.6690 | 4.5772 | 2.7804 | 2.1451 | 3.2186 | 4.1338 | 3.4927 | H4 | 1.0894 | 1.7712 | 1.7577 | 3.6690 | 4.5772 | 2.7804 | 2.1451 | 3.2186 | 4.1338 | 3.4927 | C5 | 3.5713 | 4.5662 | 3.6690 | 3.6690 | 1.0631 | 1.2247 | 2.6574 | 3.5555 | 3.5682 | 4.5865 | H6 | 4.5714 | 5.5945 | 4.5772 | 4.5772 | 1.0631 | 2.2877 | 3.7205 | 4.5754 | 4.4713 | 5.6237 | C7 | 2.4986 | 3.4174 | 2.7804 | 2.7804 | 1.2247 | 2.2877 | 1.4332 | 2.4161 | 2.6592 | 3.4040 | C8 | 1.5058 | 2.1450 | 2.1451 | 2.1451 | 2.6574 | 3.7205 | 1.4332 | 1.3478 | 2.1217 | 2.1137 | C9 | 2.5085 | 2.6234 | 3.2186 | 3.2186 | 3.5555 | 4.5754 | 2.4161 | 1.3478 | 1.0800 | 1.0809 | H10 | 3.4970 | 3.7016 | 4.1338 | 4.1338 | 3.5682 | 4.4713 | 2.6592 | 2.1217 | 1.0800 | 1.8519 | H11 | 2.7376 | 2.3968 | 3.4927 | 3.4927 | 4.5865 | 5.6237 | 3.4040 | 2.1137 | 1.0809 | 1.8519 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C8 | C7 | 116.430 | C1 | C8 | C9 | 122.966 | |
H2 | C1 | H3 | 108.870 | H2 | C1 | H4 | 108.870 | |
H2 | C1 | C8 | 110.547 | H3 | C1 | H4 | 107.549 | |
H3 | C1 | C8 | 110.465 | H4 | C1 | C8 | 110.465 | |
C5 | C7 | C8 | 177.638 | H6 | C5 | C7 | 178.882 | |
C7 | C8 | C9 | 120.604 | C8 | C9 | H10 | 121.441 | |
C8 | C9 | H11 | 120.595 | H10 | C9 | H11 | 117.964 |
Electronic state