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 | -194.756220 |
Energy at 298.15K | -194.764271 |
HF Energy | -193.959541 |
Nuclear repulsion energy | 161.230880 |
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' | 3231 | 3109 | ||||
2 | A' | 3228 | 3107 | ||||
3 | A' | 3150 | 3032 | ||||
4 | A' | 3137 | 3019 | ||||
5 | A' | 3130 | 3013 | ||||
6 | A' | 3124 | 3007 | ||||
7 | A' | 1676 | 1613 | ||||
8 | A' | 1493 | 1437 | ||||
9 | A' | 1455 | 1400 | ||||
10 | A' | 1337 | 1287 | ||||
11 | A' | 1296 | 1247 | ||||
12 | A' | 1223 | 1178 | ||||
13 | A' | 1203 | 1158 | ||||
14 | A' | 1028 | 990 | ||||
15 | A' | 989 | 952 | ||||
16 | A' | 950 | 915 | ||||
17 | A' | 813 | 782 | ||||
18 | A' | 751 | 723 | ||||
19 | A' | 434 | 418 | ||||
20 | A' | 261 | 251 | ||||
21 | A" | 3213 | 3093 | ||||
22 | A" | 3123 | 3006 | ||||
23 | A" | 1449 | 1395 | ||||
24 | A" | 1178 | 1134 | ||||
25 | A" | 1105 | 1063 | ||||
26 | A" | 1043 | 1003 | ||||
27 | A" | 980 | 943 | ||||
28 | A" | 899 | 865 | ||||
29 | A" | 891 | 858 | ||||
30 | A" | 813 | 783 | ||||
31 | A" | 654 | 630 | ||||
32 | A" | 307 | 295 | ||||
33 | A" | 107 | 103 |
A | B | C |
---|---|---|
0.49326 | 0.09990 | 0.09608 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.400 | 0.292 | 0.000 |
C2 | 0.260 | -1.044 | 0.000 |
C3 | -0.400 | -2.229 | 0.000 |
C4 | 0.260 | 1.445 | 0.761 |
C5 | 0.260 | 1.445 | -0.761 |
H6 | -1.497 | 0.274 | 0.000 |
H7 | 1.362 | -1.040 | 0.000 |
H8 | 0.141 | -3.182 | 0.000 |
H9 | -1.497 | -2.270 | 0.000 |
H10 | -0.397 | 2.153 | 1.277 |
H11 | 1.204 | 1.228 | 1.273 |
H12 | -0.397 | 2.153 | -1.277 |
H13 | 1.204 | 1.228 | -1.273 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4900 | 2.5211 | 1.5316 | 1.5316 | 1.0972 | 2.2084 | 3.5159 | 2.7868 | 2.2573 | 2.2520 | 2.2573 | 2.2520 | C2 | 1.4900 | 1.3567 | 2.6031 | 2.6031 | 2.1968 | 1.1016 | 2.1415 | 2.1425 | 3.5047 | 2.7705 | 3.5047 | 2.7705 | C3 | 2.5211 | 1.3567 | 3.8103 | 3.8103 | 2.7335 | 2.1256 | 1.0957 | 1.0977 | 4.5646 | 4.0186 | 4.5646 | 4.0186 | C4 | 1.5316 | 2.6031 | 3.8103 | 1.5214 | 2.2447 | 2.8228 | 4.6913 | 4.1799 | 1.0949 | 1.0957 | 2.2552 | 2.2527 | C5 | 1.5316 | 2.6031 | 3.8103 | 1.5214 | 2.2447 | 2.8228 | 4.6913 | 4.1799 | 2.2552 | 2.2527 | 1.0949 | 1.0957 | H6 | 1.0972 | 2.1968 | 2.7335 | 2.2447 | 2.2447 | 3.1464 | 3.8251 | 2.5445 | 2.5243 | 3.1350 | 2.5243 | 3.1350 | H7 | 2.2084 | 1.1016 | 2.1256 | 2.8228 | 2.8228 | 3.1464 | 2.4658 | 3.1121 | 3.8621 | 2.6058 | 3.8621 | 2.6058 | H8 | 3.5159 | 2.1415 | 1.0957 | 4.6913 | 4.6913 | 3.8251 | 2.4658 | 1.8747 | 5.5122 | 4.7121 | 5.5122 | 4.7121 | H9 | 2.7868 | 2.1425 | 1.0977 | 4.1799 | 4.1799 | 2.5445 | 3.1121 | 1.8747 | 4.7335 | 4.5996 | 4.7335 | 4.5996 | H10 | 2.2573 | 3.5047 | 4.5646 | 1.0949 | 2.2552 | 2.5243 | 3.8621 | 5.5122 | 4.7335 | 1.8485 | 2.5549 | 3.1499 | H11 | 2.2520 | 2.7705 | 4.0186 | 1.0957 | 2.2527 | 3.1350 | 2.6058 | 4.7121 | 4.5996 | 1.8485 | 3.1499 | 2.5462 | H12 | 2.2573 | 3.5047 | 4.5646 | 2.2552 | 1.0949 | 2.5243 | 3.8621 | 5.5122 | 4.7335 | 2.5549 | 3.1499 | 1.8485 | H13 | 2.2520 | 2.7705 | 4.0186 | 2.2527 | 1.0957 | 3.1350 | 2.6058 | 4.7121 | 4.5996 | 3.1499 | 2.5462 | 1.8485 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.589 | C1 | C2 | H7 | 116.082 | |
C1 | C4 | C5 | 60.219 | C1 | C4 | H10 | 117.550 | |
C1 | C4 | H11 | 117.028 | C1 | C5 | C4 | 60.219 | |
C1 | C5 | H12 | 117.550 | C1 | C5 | H13 | 117.028 | |
C2 | C1 | C4 | 118.964 | C2 | C1 | C5 | 118.964 | |
C2 | C1 | H6 | 115.390 | C2 | C3 | H8 | 121.308 | |
C2 | C3 | H9 | 121.242 | C3 | C2 | H7 | 119.329 | |
C4 | C1 | H6 | 116.299 | C4 | C5 | H12 | 118.160 | |
C4 | C5 | H13 | 117.879 | C5 | C1 | H6 | 116.299 | |
C5 | C4 | H10 | 118.160 | C5 | C4 | H11 | 117.879 | |
H8 | C3 | H9 | 117.450 | H10 | C4 | H11 | 115.090 | |
H12 | C5 | H13 | 115.090 |