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 | -615.322958 |
Energy at 298.15K | -615.329960 |
HF Energy | -614.922789 |
Nuclear repulsion energy | 197.686887 |
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' | 3255 | 3142 | 11.29 | |||
2 | A' | 3170 | 3060 | 11.65 | |||
3 | A' | 3125 | 3017 | 45.13 | |||
4 | A' | 3024 | 2919 | 16.37 | |||
5 | A' | 3022 | 2917 | 46.49 | |||
6 | A' | 1643 | 1586 | 21.18 | |||
7 | A' | 1551 | 1498 | 7.43 | |||
8 | A' | 1523 | 1470 | 3.17 | |||
9 | A' | 1461 | 1410 | 9.05 | |||
10 | A' | 1404 | 1355 | 15.11 | |||
11 | A' | 1339 | 1293 | 3.69 | |||
12 | A' | 1277 | 1233 | 6.86 | |||
13 | A' | 1105 | 1066 | 0.37 | |||
14 | A' | 1065 | 1028 | 1.90 | |||
15 | A' | 880 | 849 | 5.42 | |||
16 | A' | 778 | 751 | 42.10 | |||
17 | A' | 500 | 482 | 2.86 | |||
18 | A' | 310 | 299 | 1.65 | |||
19 | A' | 180 | 174 | 0.37 | |||
20 | A" | 3125 | 3016 | 49.99 | |||
21 | A" | 3068 | 2961 | 17.64 | |||
22 | A" | 1543 | 1489 | 8.73 | |||
23 | A" | 1304 | 1259 | 0.11 | |||
24 | A" | 1143 | 1103 | 2.35 | |||
25 | A" | 966 | 933 | 58.97 | |||
26 | A" | 833 | 804 | 15.39 | |||
27 | A" | 692 | 668 | 0.27 | |||
28 | A" | 286 | 276 | 0.92 | |||
29 | A" | 193 | 187 | 0.71 | |||
30 | A" | 115 | 111 | 0.53 |
A | B | C |
---|---|---|
0.46216 | 0.04956 | 0.04554 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.051 | -1.637 | 0.000 |
H2 | 2.642 | -2.571 | 0.000 |
H3 | 2.332 | -1.056 | 0.897 |
H4 | 2.332 | -1.056 | -0.897 |
C5 | 0.528 | -1.974 | 0.000 |
H6 | 0.290 | -2.592 | -0.888 |
H7 | 0.290 | -2.592 | 0.888 |
C8 | 0.000 | 0.539 | 0.000 |
Cl9 | -1.202 | 1.937 | 0.000 |
H10 | 1.031 | 0.889 | 0.000 |
C11 | -0.412 | -0.758 | 0.000 |
H12 | -1.488 | -0.971 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | C8 | Cl9 | H10 | C11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1045 | 1.1050 | 1.1050 | 1.5601 | 2.1920 | 2.1920 | 2.9902 | 4.8328 | 2.7244 | 2.6154 | 3.6018 | H2 | 1.1045 | 1.7874 | 1.7874 | 2.1959 | 2.5140 | 2.5140 | 4.0798 | 5.9236 | 3.8162 | 3.5508 | 4.4288 | H3 | 1.1050 | 1.7874 | 1.7939 | 2.2139 | 3.1173 | 2.5556 | 2.9640 | 4.7170 | 2.5060 | 2.9020 | 3.9251 | H4 | 1.1050 | 1.7874 | 1.7939 | 2.2139 | 2.5556 | 3.1173 | 2.9640 | 4.7170 | 2.5060 | 2.9020 | 3.9251 | C5 | 1.5601 | 2.1959 | 2.2139 | 2.2139 | 1.1080 | 1.1080 | 2.5674 | 4.2762 | 2.9068 | 1.5370 | 2.2522 | H6 | 2.1920 | 2.5140 | 3.1173 | 2.5556 | 1.1080 | 1.7764 | 3.2669 | 4.8499 | 3.6683 | 2.1552 | 2.5648 | H7 | 2.1920 | 2.5140 | 2.5556 | 3.1173 | 1.1080 | 1.7764 | 3.2669 | 4.8499 | 3.6683 | 2.1552 | 2.5648 | C8 | 2.9902 | 4.0798 | 2.9640 | 2.9640 | 2.5674 | 3.2669 | 3.2669 | 1.8438 | 1.0890 | 1.3602 | 2.1195 | Cl9 | 4.8328 | 5.9236 | 4.7170 | 4.7170 | 4.2762 | 4.8499 | 4.8499 | 1.8438 | 2.4667 | 2.8079 | 2.9213 | H10 | 2.7244 | 3.8162 | 2.5060 | 2.5060 | 2.9068 | 3.6683 | 3.6683 | 1.0890 | 2.4667 | 2.1895 | 3.1314 | C11 | 2.6154 | 3.5508 | 2.9020 | 2.9020 | 1.5370 | 2.1552 | 2.1552 | 1.3602 | 2.8079 | 2.1895 | 1.0973 | H12 | 3.6018 | 4.4288 | 3.9251 | 3.9251 | 2.2522 | 2.5648 | 2.5648 | 2.1195 | 2.9213 | 3.1314 | 1.0973 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 109.309 | C1 | C5 | H7 | 109.309 | |
C1 | C5 | C11 | 115.227 | H2 | C1 | H3 | 107.993 | |
H2 | C1 | H4 | 107.993 | H2 | C1 | C5 | 109.817 | |
H3 | C1 | H4 | 108.530 | H3 | C1 | C5 | 111.197 | |
H4 | C1 | C5 | 111.197 | C5 | C11 | C8 | 124.681 | |
C5 | C11 | H12 | 116.516 | H6 | C5 | H7 | 106.564 | |
H6 | C5 | C11 | 108.039 | H7 | C5 | C11 | 108.039 | |
C8 | C11 | H12 | 118.803 | Cl9 | C8 | H10 | 111.913 | |
Cl9 | C8 | C11 | 121.690 | H10 | C8 | C11 | 126.397 |
Electronic state