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 | -194.656235 |
Energy at 298.15K | -194.664379 |
HF Energy | -193.937981 |
Nuclear repulsion energy | 162.285515 |
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' | 3241 | 3118 | ||||
2 | A' | 3240 | 3118 | ||||
3 | A' | 3160 | 3040 | ||||
4 | A' | 3158 | 3038 | ||||
5 | A' | 3153 | 3034 | ||||
6 | A' | 3131 | 3012 | ||||
7 | A' | 1715 | 1650 | ||||
8 | A' | 1551 | 1492 | ||||
9 | A' | 1497 | 1440 | ||||
10 | A' | 1381 | 1329 | ||||
11 | A' | 1334 | 1284 | ||||
12 | A' | 1258 | 1211 | ||||
13 | A' | 1242 | 1195 | ||||
14 | A' | 1096 | 1055 | ||||
15 | A' | 1026 | 987 | ||||
16 | A' | 983 | 946 | ||||
17 | A' | 840 | 809 | ||||
18 | A' | 785 | 755 | ||||
19 | A' | 445 | 429 | ||||
20 | A' | 271 | 261 | ||||
21 | A" | 3227 | 3105 | ||||
22 | A" | 3148 | 3029 | ||||
23 | A" | 1508 | 1450 | ||||
24 | A" | 1224 | 1177 | ||||
25 | A" | 1153 | 1110 | ||||
26 | A" | 1097 | 1055 | ||||
27 | A" | 1000 | 962 | ||||
28 | A" | 944 | 908 | ||||
29 | A" | 887 | 853 | ||||
30 | A" | 848 | 816 | ||||
31 | A" | 667 | 642 | ||||
32 | A" | 314 | 302 | ||||
33 | A" | 114 | 110 |
A | B | C |
---|---|---|
0.50207 | 0.10094 | 0.09710 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.388 | 0.290 | 0.000 |
C2 | 0.259 | -1.045 | 0.000 |
C3 | -0.407 | -2.213 | 0.000 |
C4 | 0.259 | 1.439 | 0.753 |
C5 | 0.259 | 1.439 | -0.753 |
H6 | -1.480 | 0.272 | 0.000 |
H7 | 1.355 | -1.050 | 0.000 |
H8 | 0.114 | -3.169 | 0.000 |
H9 | -1.497 | -2.250 | 0.000 |
H10 | -0.393 | 2.138 | 1.273 |
H11 | 1.198 | 1.235 | 1.266 |
H12 | -0.393 | 2.138 | -1.273 |
H13 | 1.198 | 1.235 | -1.266 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4832 | 2.5031 | 1.5181 | 1.5181 | 1.0919 | 2.1978 | 3.4954 | 2.7714 | 2.2445 | 2.2392 | 2.2445 | 2.2392 | C2 | 1.4832 | 1.3448 | 2.5951 | 2.5951 | 2.1811 | 1.0953 | 2.1294 | 2.1299 | 3.4898 | 2.7724 | 3.4898 | 2.7724 | C3 | 2.5031 | 1.3448 | 3.7876 | 3.7876 | 2.7068 | 2.1109 | 1.0890 | 1.0908 | 4.5338 | 4.0093 | 4.5338 | 4.0093 | C4 | 1.5181 | 2.5951 | 3.7876 | 1.5050 | 2.2250 | 2.8211 | 4.6713 | 4.1541 | 1.0891 | 1.0897 | 2.2403 | 2.2359 | C5 | 1.5181 | 2.5951 | 3.7876 | 1.5050 | 2.2250 | 2.8211 | 4.6713 | 4.1541 | 2.2403 | 2.2359 | 1.0891 | 1.0897 | H6 | 1.0919 | 2.1811 | 2.7068 | 2.2250 | 2.2250 | 3.1272 | 3.7925 | 2.5220 | 2.5069 | 3.1151 | 2.5069 | 3.1151 | H7 | 2.1978 | 1.0953 | 2.1109 | 2.8211 | 2.8211 | 3.1272 | 2.4557 | 3.0938 | 3.8521 | 2.6174 | 3.8521 | 2.6174 | H8 | 3.4954 | 2.1294 | 1.0890 | 4.6713 | 4.6713 | 3.7925 | 2.4557 | 1.8552 | 5.4816 | 4.7098 | 5.4816 | 4.7098 | H9 | 2.7714 | 2.1299 | 1.0908 | 4.1541 | 4.1541 | 2.5220 | 3.0938 | 1.8552 | 4.7006 | 4.5845 | 4.7006 | 4.5845 | H10 | 2.2445 | 3.4898 | 4.5338 | 1.0891 | 2.2403 | 2.5069 | 3.8521 | 5.4816 | 4.7006 | 1.8297 | 2.5469 | 3.1302 | H11 | 2.2392 | 2.7724 | 4.0093 | 1.0897 | 2.2359 | 3.1151 | 2.6174 | 4.7098 | 4.5845 | 1.8297 | 3.1302 | 2.5326 | H12 | 2.2445 | 3.4898 | 4.5338 | 2.2403 | 1.0891 | 2.5069 | 3.8521 | 5.4816 | 4.7006 | 2.5469 | 3.1302 | 1.8297 | H13 | 2.2392 | 2.7724 | 4.0093 | 2.2359 | 1.0897 | 3.1151 | 2.6174 | 4.7098 | 4.5845 | 3.1302 | 2.5326 | 1.8297 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 124.452 | C1 | C2 | H7 | 116.117 | |
C1 | C4 | C5 | 60.285 | C1 | C4 | H10 | 117.896 | |
C1 | C4 | H11 | 117.383 | C1 | C5 | C4 | 60.285 | |
C1 | C5 | H12 | 117.896 | C1 | C5 | H13 | 117.383 | |
C2 | C1 | C4 | 119.677 | C2 | C1 | C5 | 119.677 | |
C2 | C1 | H6 | 114.923 | C2 | C3 | H8 | 121.716 | |
C2 | C3 | H9 | 121.618 | C3 | C2 | H7 | 119.431 | |
C4 | C1 | H6 | 116.006 | C4 | C5 | H12 | 118.577 | |
C4 | C5 | H13 | 118.129 | C5 | C1 | H6 | 116.006 | |
C5 | C4 | H10 | 118.577 | C5 | C4 | H11 | 118.129 | |
H8 | C3 | H9 | 116.665 | H10 | C4 | H11 | 114.235 | |
H12 | C5 | H13 | 114.235 |