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 | -193.326078 |
Energy at 298.15K | -193.333222 |
HF Energy | -192.860558 |
Nuclear repulsion energy | 152.323470 |
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' | 3487 | 3330 | 42.86 | |||
2 | A' | 3157 | 3014 | 26.36 | |||
3 | A' | 3101 | 2961 | 18.78 | |||
4 | A' | 3081 | 2941 | 18.01 | |||
5 | A' | 3074 | 2935 | 8.50 | |||
6 | A' | 2133 | 2037 | 0.03 | |||
7 | A' | 1606 | 1533 | 5.10 | |||
8 | A' | 1592 | 1520 | 1.79 | |||
9 | A' | 1574 | 1503 | 1.42 | |||
10 | A' | 1493 | 1426 | 4.12 | |||
11 | A' | 1427 | 1362 | 1.11 | |||
12 | A' | 1368 | 1306 | 2.23 | |||
13 | A' | 1149 | 1097 | 4.92 | |||
14 | A' | 1035 | 988 | 0.02 | |||
15 | A' | 941 | 899 | 3.18 | |||
16 | A' | 882 | 842 | 3.92 | |||
17 | A' | 615 | 587 | 52.32 | |||
18 | A' | 487 | 465 | 2.08 | |||
19 | A' | 340 | 324 | 0.49 | |||
20 | A' | 144 | 138 | 0.46 | |||
21 | A" | 3163 | 3020 | 48.41 | |||
22 | A" | 3139 | 2997 | 0.09 | |||
23 | A" | 3110 | 2970 | 4.83 | |||
24 | A" | 1603 | 1530 | 7.53 | |||
25 | A" | 1391 | 1328 | 0.09 | |||
26 | A" | 1333 | 1273 | 0.09 | |||
27 | A" | 1188 | 1134 | 0.25 | |||
28 | A" | 927 | 885 | 0.79 | |||
29 | A" | 770 | 735 | 2.64 | |||
30 | A" | 614 | 586 | 53.09 | |||
31 | A" | 307 | 293 | 3.24 | |||
32 | A" | 246 | 235 | 0.03 | |||
33 | A" | 100 | 96 | 0.01 |
A | B | C |
---|---|---|
0.77014 | 0.07267 | 0.06898 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 2.671 | 0.220 | 0.000 |
C2 | 1.464 | 0.422 | 0.000 |
C3 | 0.000 | 0.651 | 0.000 |
C4 | -0.803 | -0.684 | 0.000 |
C5 | -2.330 | -0.425 | 0.000 |
H6 | 3.720 | 0.041 | 0.000 |
H7 | -0.283 | 1.236 | 0.885 |
H8 | -0.283 | 1.236 | -0.885 |
H9 | -0.520 | -1.266 | 0.885 |
H10 | -0.520 | -1.266 | -0.885 |
H11 | -2.882 | -1.371 | 0.000 |
H12 | -2.622 | 0.145 | 0.889 |
H13 | -2.622 | 0.145 | -0.889 |
C1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.2236 | 2.7052 | 3.5893 | 5.0424 | 1.0641 | 3.2464 | 3.2464 | 3.6294 | 3.6294 | 5.7764 | 5.3672 | 5.3672 | C2 | 1.2236 | 1.4817 | 2.5223 | 3.8876 | 2.2877 | 2.1207 | 2.1207 | 2.7510 | 2.7510 | 4.7016 | 4.1905 | 4.1905 | C3 | 2.7052 | 1.4817 | 1.5575 | 2.5665 | 3.7693 | 1.0985 | 1.0985 | 2.1735 | 2.1735 | 3.5205 | 2.8141 | 2.8141 | C4 | 3.5893 | 2.5223 | 1.5575 | 1.5492 | 4.5801 | 2.1774 | 2.1774 | 1.0955 | 1.0955 | 2.1900 | 2.1879 | 2.1879 | C5 | 5.0424 | 3.8876 | 2.5665 | 1.5492 | 6.0677 | 2.7813 | 2.7813 | 2.1826 | 2.1826 | 1.0951 | 1.0958 | 1.0958 | H6 | 1.0641 | 2.2877 | 3.7693 | 4.5801 | 6.0677 | 4.2699 | 4.2699 | 4.5239 | 4.5239 | 6.7511 | 6.4043 | 6.4043 | H7 | 3.2464 | 2.1207 | 1.0985 | 2.1774 | 2.7813 | 4.2699 | 1.7708 | 2.5128 | 3.0735 | 3.7866 | 2.5809 | 3.1319 | H8 | 3.2464 | 2.1207 | 1.0985 | 2.1774 | 2.7813 | 4.2699 | 1.7708 | 3.0735 | 2.5128 | 3.7866 | 3.1319 | 2.5809 | H9 | 3.6294 | 2.7510 | 2.1735 | 1.0955 | 2.1826 | 4.5239 | 2.5128 | 3.0735 | 1.7691 | 2.5243 | 2.5311 | 3.0905 | H10 | 3.6294 | 2.7510 | 2.1735 | 1.0955 | 2.1826 | 4.5239 | 3.0735 | 2.5128 | 1.7691 | 2.5243 | 3.0905 | 2.5311 | H11 | 5.7764 | 4.7016 | 3.5205 | 2.1900 | 1.0951 | 6.7511 | 3.7866 | 3.7866 | 2.5243 | 2.5243 | 1.7768 | 1.7768 | H12 | 5.3672 | 4.1905 | 2.8141 | 2.1879 | 1.0958 | 6.4043 | 2.5809 | 3.1319 | 2.5311 | 3.0905 | 1.7768 | 1.7777 | H13 | 5.3672 | 4.1905 | 2.8141 | 2.1879 | 1.0958 | 6.4043 | 3.1319 | 2.5809 | 3.0905 | 2.5311 | 1.7768 | 1.7777 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 179.362 | C2 | C1 | H6 | 179.797 | |
C2 | C3 | C4 | 112.157 | C2 | C3 | H7 | 109.662 | |
C2 | C3 | H8 | 109.662 | C3 | C4 | C5 | 111.408 | |
C3 | C4 | H9 | 108.777 | C3 | C4 | H10 | 108.777 | |
C4 | C3 | H7 | 108.911 | C4 | C3 | H8 | 108.911 | |
C4 | C5 | H11 | 110.655 | C4 | C5 | H12 | 110.449 | |
C4 | C5 | H13 | 110.449 | C5 | C4 | H9 | 110.048 | |
C5 | C4 | H10 | 110.048 | H7 | C3 | H8 | 107.416 | |
H9 | C4 | H10 | 107.691 | H11 | C5 | H12 | 108.395 | |
H11 | C5 | H13 | 108.395 | H12 | C5 | H13 | 108.425 |