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 | -174.169328 |
Energy at 298.15K | -174.179716 |
HF Energy | -173.349069 |
Nuclear repulsion energy | 131.071058 |
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' | 3491 | 3330 | ||||
2 | A' | 3105 | 2961 | ||||
3 | A' | 3026 | 2886 | ||||
4 | A' | 3022 | 2882 | ||||
5 | A' | 3009 | 2870 | ||||
6 | A' | 1660 | 1583 | ||||
7 | A' | 1518 | 1448 | ||||
8 | A' | 1505 | 1436 | ||||
9 | A' | 1493 | 1423 | ||||
10 | A' | 1417 | 1351 | ||||
11 | A' | 1403 | 1338 | ||||
12 | A' | 1327 | 1266 | ||||
13 | A' | 1144 | 1091 | ||||
14 | A' | 1103 | 1052 | ||||
15 | A' | 1043 | 995 | ||||
16 | A' | 920 | 877 | ||||
17 | A' | 844 | 805 | ||||
18 | A' | 445 | 425 | ||||
19 | A' | 264 | 252 | ||||
20 | A" | 3576 | 3410 | ||||
21 | A" | 3097 | 2954 | ||||
22 | A" | 3071 | 2929 | ||||
23 | A" | 3042 | 2901 | ||||
24 | A" | 1510 | 1440 | ||||
25 | A" | 1390 | 1326 | ||||
26 | A" | 1325 | 1263 | ||||
27 | A" | 1243 | 1186 | ||||
28 | A" | 1034 | 986 | ||||
29 | A" | 858 | 819 | ||||
30 | A" | 742 | 708 | ||||
31 | A" | 274 | 261 | ||||
32 | A" | 227 | 217 | ||||
33 | A" | 131 | 125 |
A | B | C |
---|---|---|
0.82404 | 0.12320 | 0.11605 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.437 | 1.277 | 0.000 |
C2 | 0.000 | 0.753 | 0.000 |
C3 | -0.055 | -0.778 | 0.000 |
N4 | -1.397 | -1.369 | 0.000 |
H5 | 1.467 | 2.369 | 0.000 |
H6 | 1.980 | 0.927 | 0.883 |
H7 | 1.980 | 0.927 | -0.883 |
H8 | -0.537 | 1.129 | 0.880 |
H9 | -0.537 | 1.129 | -0.880 |
H10 | 0.479 | -1.159 | -0.877 |
H11 | 0.479 | -1.159 | 0.877 |
H12 | -1.915 | -1.048 | -0.812 |
H13 | -1.915 | -1.048 | 0.812 |
C1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5298 | 2.5392 | 3.8767 | 1.0925 | 1.0941 | 1.0941 | 2.1663 | 2.1663 | 2.7609 | 2.7609 | 4.1594 | 4.1594 | C2 | 1.5298 | 1.5315 | 2.5399 | 2.1828 | 2.1748 | 2.1748 | 1.0970 | 1.0970 | 2.1577 | 2.1577 | 2.7512 | 2.7512 | C3 | 2.5392 | 1.5315 | 1.4659 | 3.4954 | 2.7972 | 2.7972 | 2.1541 | 2.1541 | 1.0958 | 1.0958 | 2.0475 | 2.0475 | N4 | 3.8767 | 2.5399 | 1.4659 | 4.7086 | 4.1770 | 4.1770 | 2.7839 | 2.7839 | 2.0813 | 2.0813 | 1.0158 | 1.0158 | H5 | 1.0925 | 2.1828 | 3.4954 | 4.7086 | 1.7672 | 1.7672 | 2.5156 | 2.5156 | 3.7675 | 3.7675 | 4.8757 | 4.8757 | H6 | 1.0941 | 2.1748 | 2.7972 | 4.1770 | 1.7672 | 1.7666 | 2.5245 | 3.0793 | 3.1149 | 2.5695 | 4.6842 | 4.3670 | H7 | 1.0941 | 2.1748 | 2.7972 | 4.1770 | 1.7672 | 1.7666 | 3.0793 | 2.5245 | 2.5695 | 3.1149 | 4.3670 | 4.6842 | H8 | 2.1663 | 1.0970 | 2.1541 | 2.7839 | 2.5156 | 2.5245 | 3.0793 | 1.7596 | 3.0585 | 2.5033 | 3.0822 | 2.5769 | H9 | 2.1663 | 1.0970 | 2.1541 | 2.7839 | 2.5156 | 3.0793 | 2.5245 | 1.7596 | 2.5033 | 3.0585 | 2.5769 | 3.0822 | H10 | 2.7609 | 2.1577 | 1.0958 | 2.0813 | 3.7675 | 3.1149 | 2.5695 | 3.0585 | 2.5033 | 1.7549 | 2.3975 | 2.9325 | H11 | 2.7609 | 2.1577 | 1.0958 | 2.0813 | 3.7675 | 2.5695 | 3.1149 | 2.5033 | 3.0585 | 1.7549 | 2.9325 | 2.3975 | H12 | 4.1594 | 2.7512 | 2.0475 | 1.0158 | 4.8757 | 4.6842 | 4.3670 | 3.0822 | 2.5769 | 2.3975 | 2.9325 | 1.6249 | H13 | 4.1594 | 2.7512 | 2.0475 | 1.0158 | 4.8757 | 4.3670 | 4.6842 | 2.5769 | 3.0822 | 2.9325 | 2.3975 | 1.6249 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.083 | C1 | C2 | H8 | 110.021 | |
C1 | C2 | H9 | 110.021 | C2 | C1 | H5 | 111.599 | |
C2 | C1 | H6 | 110.865 | C2 | C1 | H7 | 110.865 | |
C2 | C3 | N4 | 115.836 | C2 | C3 | H10 | 109.303 | |
C2 | C3 | H11 | 109.303 | C3 | C2 | H8 | 108.952 | |
C3 | C2 | H9 | 108.952 | C3 | N4 | H12 | 109.854 | |
C3 | N4 | H13 | 109.854 | N4 | C3 | H10 | 107.795 | |
N4 | C3 | H11 | 107.795 | H5 | C1 | H6 | 107.840 | |
H5 | C1 | H7 | 107.840 | H6 | C1 | H7 | 107.671 | |
H8 | C2 | H9 | 106.653 | H10 | C3 | H11 | 106.393 | |
H12 | N4 | H13 | 106.224 |