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 | -573.456154 |
Energy at 298.15K | -573.461019 |
HF Energy | -573.137321 |
Nuclear repulsion energy | 142.444931 |
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' | 3292 | 3142 | 3.24 | |||
2 | A' | 3190 | 3045 | 6.38 | |||
3 | A' | 3174 | 3030 | 1.95 | |||
4 | A' | 3088 | 2947 | 11.10 | |||
5 | A' | 1695 | 1617 | 16.93 | |||
6 | A' | 1588 | 1515 | 2.87 | |||
7 | A' | 1495 | 1427 | 6.61 | |||
8 | A' | 1399 | 1336 | 45.93 | |||
9 | A' | 1294 | 1235 | 1.56 | |||
10 | A' | 1131 | 1080 | 1.56 | |||
11 | A' | 934 | 892 | 14.48 | |||
12 | A' | 707 | 674 | 35.03 | |||
13 | A' | 532 | 508 | 5.98 | |||
14 | A' | 235 | 224 | 1.41 | |||
15 | A" | 3146 | 3003 | 13.35 | |||
16 | A" | 1594 | 1522 | 9.62 | |||
17 | A" | 1138 | 1086 | 0.18 | |||
18 | A" | 982 | 937 | 0.97 | |||
19 | A" | 736 | 702 | 64.46 | |||
20 | A" | 398 | 380 | 2.45 | |||
21 | A" | 113 | 108 | 0.04 |
A | B | C |
---|---|---|
0.44838 | 0.11488 | 0.09305 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.967 | 0.000 |
C2 | -1.254 | 0.519 | 0.000 |
C3 | -1.711 | -0.925 | 0.000 |
Cl4 | 1.472 | -0.165 | 0.000 |
H5 | 0.305 | 2.003 | 0.000 |
H6 | -2.035 | 1.279 | 0.000 |
H7 | -0.850 | -1.597 | 0.000 |
H8 | -2.322 | -1.129 | 0.887 |
H9 | -2.322 | -1.129 | -0.887 |
C1 | C2 | C3 | Cl4 | H5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3320 | 2.5511 | 1.8567 | 1.0798 | 2.0589 | 2.7013 | 3.2517 | 3.2517 | C2 | 1.3320 | 1.5145 | 2.8106 | 2.1523 | 1.0894 | 2.1543 | 2.1551 | 2.1551 | C3 | 2.5511 | 1.5145 | 3.2727 | 3.5548 | 2.2273 | 1.0925 | 1.0960 | 1.0960 | Cl4 | 1.8567 | 2.8106 | 3.2727 | 2.4622 | 3.7924 | 2.7281 | 4.0134 | 4.0134 | H5 | 1.0798 | 2.1523 | 3.5548 | 2.4622 | 2.4492 | 3.7807 | 4.1831 | 4.1831 | H6 | 2.0589 | 1.0894 | 2.2273 | 3.7924 | 2.4492 | 3.1104 | 2.5827 | 2.5827 | H7 | 2.7013 | 2.1543 | 1.0925 | 2.7281 | 3.7807 | 3.1104 | 1.7805 | 1.7805 | H8 | 3.2517 | 2.1551 | 1.0960 | 4.0134 | 4.1831 | 2.5827 | 1.7805 | 1.7741 | H9 | 3.2517 | 2.1551 | 1.0960 | 4.0134 | 4.1831 | 2.5827 | 1.7805 | 1.7741 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 127.219 | C1 | C2 | H6 | 116.125 | |
C2 | C1 | Cl4 | 122.784 | C2 | C1 | H5 | 126.034 | |
C2 | C3 | H7 | 110.404 | C2 | C3 | H8 | 110.262 | |
C2 | C3 | H9 | 110.262 | C3 | C2 | H6 | 116.657 | |
Cl4 | C1 | H5 | 111.183 | H7 | C3 | H8 | 108.895 | |
H7 | C3 | H9 | 108.895 | H8 | C3 | H9 | 108.068 |