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 | -421.048421 |
Energy at 298.15K | -421.056151 |
HF Energy | -420.548045 |
Nuclear repulsion energy | 112.086046 |
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' | 3146 | 3017 | ||||
2 | A' | 3141 | 3012 | ||||
3 | A' | 3044 | 2920 | ||||
4 | A' | 2403 | 2305 | ||||
5 | A' | 1470 | 1410 | ||||
6 | A' | 1469 | 1409 | ||||
7 | A' | 1323 | 1269 | ||||
8 | A' | 1013 | 971 | ||||
9 | A' | 959 | 919 | ||||
10 | A' | 722 | 692 | ||||
11 | A' | 663 | 636 | ||||
12 | A' | 258 | 247 | ||||
13 | A' | 191 | 184 | ||||
14 | A" | 3147 | 3018 | ||||
15 | A" | 3142 | 3013 | ||||
16 | A" | 3046 | 2921 | ||||
17 | A" | 1462 | 1402 | ||||
18 | A" | 1457 | 1397 | ||||
19 | A" | 1305 | 1252 | ||||
20 | A" | 1024 | 982 | ||||
21 | A" | 826 | 792 | ||||
22 | A" | 722 | 692 | ||||
23 | A" | 702 | 673 | ||||
24 | A" | 179 | 172 |
A | B | C |
---|---|---|
0.51618 | 0.23086 | 0.17672 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
P1 | -0.038 | -0.680 | 0.000 |
H2 | 1.370 | -0.934 | 0.000 |
C3 | -0.038 | 0.538 | 1.423 |
C4 | -0.038 | 0.538 | -1.423 |
H5 | -1.040 | 1.000 | 1.496 |
H6 | -1.040 | 1.000 | -1.496 |
H7 | 0.154 | 0.001 | 2.370 |
H8 | 0.154 | 0.001 | -2.370 |
H9 | 0.715 | 1.338 | 1.303 |
H10 | 0.715 | 1.338 | -1.303 |
P1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
P1 | 1.4306 | 1.8731 | 1.8731 | 2.4625 | 2.4625 | 2.4732 | 2.4732 | 2.5171 | 2.5171 | H2 | 1.4306 | 2.4847 | 2.4847 | 3.4328 | 3.4328 | 2.8228 | 2.8228 | 2.6994 | 2.6994 | C3 | 1.8731 | 2.4847 | 2.8467 | 1.1057 | 3.1210 | 1.1050 | 3.8358 | 1.1052 | 2.9397 | C4 | 1.8731 | 2.4847 | 2.8467 | 3.1210 | 1.1057 | 3.8358 | 1.1050 | 2.9397 | 1.1052 | H5 | 2.4625 | 3.4328 | 1.1057 | 3.1210 | 2.9923 | 1.7852 | 4.1677 | 1.7975 | 3.3213 | H6 | 2.4625 | 3.4328 | 3.1210 | 1.1057 | 2.9923 | 4.1677 | 1.7852 | 3.3213 | 1.7975 | H7 | 2.4732 | 2.8228 | 1.1050 | 3.8358 | 1.7852 | 4.1677 | 4.7398 | 1.7995 | 3.9489 | H8 | 2.4732 | 2.8228 | 3.8358 | 1.1050 | 4.1677 | 1.7852 | 4.7398 | 3.9489 | 1.7995 | H9 | 2.5171 | 2.6994 | 1.1052 | 2.9397 | 1.7975 | 3.3213 | 1.7995 | 3.9489 | 2.6067 | H10 | 2.5171 | 2.6994 | 2.9397 | 1.1052 | 3.3213 | 1.7975 | 3.9489 | 1.7995 | 2.6067 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
P1 | C3 | H5 | 108.772 | P1 | C3 | H7 | 109.586 | |
P1 | C3 | H9 | 112.826 | P1 | C4 | H6 | 108.772 | |
P1 | C4 | H8 | 109.586 | P1 | C4 | H10 | 112.826 | |
H2 | P1 | C3 | 96.628 | H2 | P1 | C4 | 96.628 | |
C3 | P1 | C4 | 98.909 | H5 | C3 | H7 | 107.717 | |
H5 | C3 | H9 | 108.791 | H6 | C4 | H8 | 107.717 | |
H6 | C4 | H10 | 108.791 | H7 | C3 | H9 | 109.017 | |
H8 | C4 | H10 | 109.017 |