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 | -608.239579 |
Energy at 298.15K | |
HF Energy | -608.151000 |
Nuclear repulsion energy | 193.715027 |
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' | 3600 | 3600 | 2.15 | 28.80 | 0.68 | 0.81 |
2 | A' | 3599 | 3599 | 3.84 | 56.16 | 0.75 | 0.86 |
3 | A' | 3489 | 3489 | 1.59 | 52.37 | 0.25 | 0.40 |
4 | A' | 3441 | 3441 | 2.02 | 65.68 | 0.12 | 0.22 |
5 | A' | 3438 | 3438 | 80.79 | 14.46 | 0.21 | 0.34 |
6 | A' | 1821 | 1821 | 4.02 | 82.89 | 0.25 | 0.40 |
7 | A' | 1766 | 1766 | 5.04 | 4.19 | 0.42 | 0.59 |
8 | A' | 1568 | 1568 | 0.60 | 59.87 | 0.45 | 0.62 |
9 | A' | 1519 | 1519 | 1.97 | 3.96 | 0.60 | 0.75 |
10 | A' | 1405 | 1405 | 3.30 | 19.66 | 0.54 | 0.70 |
11 | A' | 1338 | 1338 | 40.90 | 14.05 | 0.33 | 0.50 |
12 | A' | 1103 | 1103 | 7.60 | 4.00 | 0.73 | 0.84 |
13 | A' | 958 | 958 | 4.60 | 1.92 | 0.28 | 0.44 |
14 | A' | 683 | 683 | 13.18 | 10.03 | 0.17 | 0.29 |
15 | A' | 533 | 533 | 0.72 | 4.58 | 0.63 | 0.77 |
16 | A' | 377 | 377 | 1.92 | 2.51 | 0.75 | 0.86 |
17 | A' | 235 | 235 | 0.57 | 1.76 | 0.69 | 0.82 |
18 | A" | 1101 | 1101 | 8.51 | 0.22 | 0.75 | 0.86 |
19 | A" | 1001 | 1001 | 15.41 | 0.47 | 0.75 | 0.86 |
20 | A" | 953 | 953 | 24.59 | 0.48 | 0.75 | 0.86 |
21 | A" | 810 | 810 | 0.18 | 11.67 | 0.75 | 0.86 |
22 | A" | 706 | 706 | 2.67 | 2.78 | 0.75 | 0.86 |
23 | A" | 408 | 408 | 0.53 | 2.99 | 0.75 | 0.86 |
24 | A" | 127 | 127 | 0.23 | 2.01 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.17290 | 0.12022 | 0.07092 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.354 | 1.911 | 0.000 |
C2 | 0.000 | 0.610 | 0.000 |
C3 | 1.413 | 0.110 | 0.000 |
C4 | 1.783 | -1.182 | 0.000 |
Cl5 | -1.301 | -0.651 | 0.000 |
H6 | 0.420 | 2.687 | 0.000 |
H7 | -1.401 | 2.234 | 0.000 |
H8 | 2.167 | 0.910 | 0.000 |
H9 | 2.840 | -1.470 | 0.000 |
H10 | 1.041 | -1.988 | 0.000 |
C1 | C2 | C3 | C4 | Cl5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3488 | 2.5234 | 3.7597 | 2.7318 | 1.0961 | 1.0949 | 2.7123 | 4.6517 | 4.1418 | C2 | 1.3488 | 1.4989 | 2.5277 | 1.8119 | 2.1194 | 2.1443 | 2.1874 | 3.5204 | 2.7991 | C3 | 2.5234 | 1.4989 | 1.3441 | 2.8192 | 2.7617 | 3.5250 | 1.0990 | 2.1294 | 2.1315 | C4 | 3.7597 | 2.5277 | 1.3441 | 3.1294 | 4.1022 | 4.6691 | 2.1273 | 1.0957 | 1.0958 | Cl5 | 2.7318 | 1.8119 | 2.8192 | 3.1294 | 3.7559 | 2.8864 | 3.8032 | 4.2214 | 2.6970 | H6 | 1.0961 | 2.1194 | 2.7617 | 4.1022 | 3.7559 | 1.8762 | 2.4916 | 4.8107 | 4.7167 | H7 | 1.0949 | 2.1443 | 3.5250 | 4.6691 | 2.8864 | 1.8762 | 3.8047 | 5.6304 | 4.8771 | H8 | 2.7123 | 2.1874 | 1.0990 | 2.1273 | 3.8032 | 2.4916 | 3.8047 | 2.4743 | 3.1098 | H9 | 4.6517 | 3.5204 | 2.1294 | 1.0957 | 4.2214 | 4.8107 | 5.6304 | 2.4743 | 1.8720 | H10 | 4.1418 | 2.7991 | 2.1315 | 1.0958 | 2.6970 | 4.7167 | 4.8771 | 3.1098 | 1.8720 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.690 | C1 | C2 | Cl5 | 118.879 | |
C2 | C1 | H6 | 119.842 | C2 | C1 | H7 | 122.340 | |
C2 | C3 | C4 | 125.429 | C2 | C3 | H8 | 113.811 | |
C3 | C2 | Cl5 | 116.431 | C3 | C4 | H9 | 121.229 | |
C3 | C4 | H10 | 121.425 | C4 | C3 | H8 | 120.760 | |
H6 | C1 | H7 | 117.818 | H9 | C4 | H10 | 117.346 |