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 | -615.271673 |
Energy at 298.15K | |
HF Energy | -615.038029 |
Nuclear repulsion energy | 196.900050 |
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' | 3311 | 3149 | 2.02 | 67.66 | 0.74 | 0.85 |
2 | A' | 3304 | 3142 | 4.51 | 71.43 | 0.67 | 0.80 |
3 | A' | 3213 | 3055 | 4.57 | 215.64 | 0.15 | 0.26 |
4 | A' | 3209 | 3052 | 1.23 | 55.55 | 0.18 | 0.30 |
5 | A' | 3198 | 3042 | 3.74 | 25.29 | 0.75 | 0.86 |
6 | A' | 1710 | 1626 | 5.69 | 303.73 | 0.22 | 0.35 |
7 | A' | 1653 | 1572 | 39.37 | 14.91 | 0.29 | 0.44 |
8 | A' | 1479 | 1406 | 0.59 | 72.72 | 0.39 | 0.56 |
9 | A' | 1428 | 1358 | 3.60 | 5.55 | 0.42 | 0.59 |
10 | A' | 1335 | 1269 | 0.09 | 41.62 | 0.26 | 0.41 |
11 | A' | 1257 | 1195 | 52.67 | 13.83 | 0.52 | 0.69 |
12 | A' | 1051 | 1000 | 6.71 | 4.83 | 0.57 | 0.72 |
13 | A' | 917 | 872 | 10.11 | 0.99 | 0.74 | 0.85 |
14 | A' | 641 | 610 | 24.29 | 13.61 | 0.08 | 0.15 |
15 | A' | 530 | 504 | 1.58 | 6.94 | 0.56 | 0.72 |
16 | A' | 394 | 374 | 1.28 | 4.34 | 0.75 | 0.86 |
17 | A' | 248 | 236 | 0.13 | 2.93 | 0.69 | 0.82 |
18 | A" | 1007 | 958 | 25.67 | 0.35 | 0.75 | 0.86 |
19 | A" | 941 | 895 | 43.28 | 7.53 | 0.75 | 0.86 |
20 | A" | 892 | 849 | 51.20 | 7.21 | 0.75 | 0.86 |
21 | A" | 751 | 714 | 1.57 | 3.69 | 0.75 | 0.86 |
22 | A" | 663 | 631 | 0.10 | 0.64 | 0.75 | 0.86 |
23 | A" | 405 | 385 | 9.79 | 0.36 | 0.75 | 0.86 |
24 | A" | 138 | 132 | 0.51 | 0.38 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.18010 | 0.12315 | 0.07314 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.308 | 1.888 | 0.000 |
C2 | 0.000 | 0.583 | 0.000 |
C3 | 1.371 | 0.077 | 0.000 |
C4 | 1.753 | -1.209 | 0.000 |
Cl5 | -1.295 | -0.604 | 0.000 |
H6 | 0.487 | 2.623 | 0.000 |
H7 | -1.330 | 2.239 | 0.000 |
H8 | 2.125 | 0.859 | 0.000 |
H9 | 2.803 | -1.469 | 0.000 |
H10 | 1.036 | -2.019 | 0.000 |
C1 | C2 | C3 | C4 | Cl5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3415 | 2.4702 | 3.7203 | 2.6802 | 1.0826 | 1.0803 | 2.6414 | 4.5770 | 4.1321 | C2 | 1.3415 | 1.4616 | 2.5065 | 1.7563 | 2.0975 | 2.1240 | 2.1425 | 3.4735 | 2.8005 | C3 | 2.4702 | 1.4616 | 1.3411 | 2.7519 | 2.6952 | 3.4599 | 1.0860 | 2.1067 | 2.1224 | C4 | 3.7203 | 2.5065 | 1.3411 | 3.1077 | 4.0353 | 4.6250 | 2.1011 | 1.0818 | 1.0817 | Cl5 | 2.6802 | 1.7563 | 2.7519 | 3.1077 | 3.6860 | 2.8424 | 3.7194 | 4.1887 | 2.7276 | H6 | 1.0826 | 2.0975 | 2.6952 | 4.0353 | 3.6860 | 1.8574 | 2.4065 | 4.7014 | 4.6742 | H7 | 1.0803 | 2.1240 | 3.4599 | 4.6250 | 2.8424 | 1.8574 | 3.7198 | 5.5522 | 4.8711 | H8 | 2.6414 | 2.1425 | 1.0860 | 2.1011 | 3.7194 | 2.4065 | 3.7198 | 2.4246 | 3.0770 | H9 | 4.5770 | 3.4735 | 2.1067 | 1.0818 | 4.1887 | 4.7014 | 5.5522 | 2.4246 | 1.8507 | H10 | 4.1321 | 2.8005 | 2.1224 | 1.0817 | 2.7276 | 4.6742 | 4.8711 | 3.0770 | 1.8507 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 123.528 | C1 | C2 | Cl5 | 119.206 | |
C2 | C1 | H6 | 119.445 | C2 | C1 | H7 | 122.203 | |
C2 | C3 | C4 | 126.788 | C2 | C3 | H8 | 113.665 | |
C3 | C2 | Cl5 | 117.266 | C3 | C4 | H9 | 120.428 | |
C3 | C4 | H10 | 121.966 | C4 | C3 | H8 | 119.547 | |
H6 | C1 | H7 | 118.351 | H9 | C4 | H10 | 117.606 |