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 | -210.879480 |
Energy at 298.15K | -210.886886 |
HF Energy | -210.017689 |
Nuclear repulsion energy | 154.595644 |
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' | 3216 | 3023 | 13.26 | |||
2 | A' | 3136 | 2947 | 14.32 | |||
3 | A' | 3121 | 2934 | 0.22 | |||
4 | A' | 3117 | 2929 | 12.05 | |||
5 | A' | 2240 | 2105 | 0.07 | |||
6 | A' | 1549 | 1456 | 5.53 | |||
7 | A' | 1532 | 1440 | 1.73 | |||
8 | A' | 1505 | 1414 | 3.04 | |||
9 | A' | 1444 | 1357 | 2.64 | |||
10 | A' | 1410 | 1325 | 2.12 | |||
11 | A' | 1321 | 1242 | 1.47 | |||
12 | A' | 1144 | 1076 | 3.18 | |||
13 | A' | 1096 | 1030 | 0.08 | |||
14 | A' | 988 | 929 | 1.54 | |||
15 | A' | 907 | 852 | 1.83 | |||
16 | A' | 548 | 515 | 0.80 | |||
17 | A' | 355 | 334 | 0.14 | |||
18 | A' | 170 | 160 | 5.87 | |||
19 | A" | 3214 | 3020 | 23.07 | |||
20 | A" | 3192 | 3000 | 1.18 | |||
21 | A" | 3172 | 2982 | 0.00 | |||
22 | A" | 1545 | 1452 | 7.89 | |||
23 | A" | 1363 | 1281 | 0.00 | |||
24 | A" | 1291 | 1214 | 0.01 | |||
25 | A" | 1154 | 1085 | 0.28 | |||
26 | A" | 893 | 839 | 0.15 | |||
27 | A" | 760 | 714 | 4.15 | |||
28 | A" | 423 | 398 | 0.67 | |||
29 | A" | 261 | 245 | 0.02 | |||
30 | A" | 107 | 101 | 4.08 |
A | B | C |
---|---|---|
0.79904 | 0.07621 | 0.07236 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -2.606 | 0.338 | 0.000 |
C2 | -1.445 | 0.479 | 0.000 |
C3 | 0.000 | 0.633 | 0.000 |
C4 | 0.719 | -0.716 | 0.000 |
C5 | 2.227 | -0.528 | 0.000 |
H6 | 0.289 | 1.214 | 0.877 |
H7 | 0.289 | 1.214 | -0.877 |
H8 | 0.406 | -1.285 | 0.875 |
H9 | 0.406 | -1.285 | -0.875 |
H10 | 2.740 | -1.488 | 0.000 |
H11 | 2.552 | 0.024 | 0.881 |
H12 | 2.552 | 0.024 | -0.881 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1691 | 2.6222 | 3.4875 | 4.9096 | 3.1487 | 3.1487 | 3.5313 | 3.5313 | 5.6485 | 5.2421 | 5.2421 | C2 | 1.1691 | 1.4532 | 2.4718 | 3.8076 | 2.0775 | 2.0775 | 2.7026 | 2.7026 | 4.6239 | 4.1185 | 4.1185 | C3 | 2.6222 | 1.4532 | 1.5285 | 2.5116 | 1.0911 | 1.0911 | 2.1472 | 2.1472 | 3.4649 | 2.7680 | 2.7680 | C4 | 3.4875 | 2.4718 | 1.5285 | 1.5196 | 2.1628 | 2.1628 | 1.0900 | 1.0900 | 2.1633 | 2.1645 | 2.1645 | C5 | 4.9096 | 3.8076 | 2.5116 | 1.5196 | 2.7497 | 2.7497 | 2.1575 | 2.1575 | 1.0883 | 1.0895 | 1.0895 | H6 | 3.1487 | 2.0775 | 1.0911 | 2.1628 | 2.7497 | 1.7550 | 2.5015 | 3.0545 | 3.7519 | 2.5572 | 3.1034 | H7 | 3.1487 | 2.0775 | 1.0911 | 2.1628 | 2.7497 | 1.7550 | 3.0545 | 2.5015 | 3.7519 | 3.1034 | 2.5572 | H8 | 3.5313 | 2.7026 | 2.1472 | 1.0900 | 2.1575 | 2.5015 | 3.0545 | 1.7506 | 2.5005 | 2.5141 | 3.0668 | H9 | 3.5313 | 2.7026 | 2.1472 | 1.0900 | 2.1575 | 3.0545 | 2.5015 | 1.7506 | 2.5005 | 3.0668 | 2.5141 | H10 | 5.6485 | 4.6239 | 3.4649 | 2.1633 | 1.0883 | 3.7519 | 3.7519 | 2.5005 | 2.5005 | 1.7603 | 1.7603 | H11 | 5.2421 | 4.1185 | 2.7680 | 2.1645 | 1.0895 | 2.5572 | 3.1034 | 2.5141 | 3.0668 | 1.7603 | 1.7620 | H12 | 5.2421 | 4.1185 | 2.7680 | 2.1645 | 1.0895 | 3.1034 | 2.5572 | 3.0668 | 2.5141 | 1.7603 | 1.7620 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 179.168 | C2 | C3 | C4 | 111.968 | |
C2 | C3 | H6 | 108.642 | C2 | C3 | H7 | 108.642 | |
C3 | C4 | C5 | 110.971 | C3 | C4 | H8 | 109.021 | |
C3 | C4 | H9 | 109.021 | C4 | C3 | H6 | 110.189 | |
C4 | C3 | H7 | 110.189 | C4 | C5 | H10 | 111.010 | |
C4 | C5 | H11 | 111.036 | C4 | C5 | H12 | 111.036 | |
C5 | C4 | H8 | 110.445 | C5 | C4 | H9 | 110.445 | |
H6 | C3 | H7 | 107.068 | H8 | C4 | H9 | 106.833 | |
H10 | C5 | H11 | 107.849 | H10 | C5 | H12 | 107.849 | |
H11 | C5 | H12 | 107.917 |