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 | -210.816999 |
Energy at 298.15K | -210.824250 |
HF Energy | -210.019081 |
Nuclear repulsion energy | 152.948819 |
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' | 3128 | 3128 | 28.80 | |||
2 | A' | 3067 | 3067 | 23.01 | |||
3 | A' | 3059 | 3059 | 1.79 | |||
4 | A' | 3040 | 3040 | 22.19 | |||
5 | A' | 2321 | 2321 | 2.29 | |||
6 | A' | 1503 | 1503 | 5.54 | |||
7 | A' | 1488 | 1488 | 0.88 | |||
8 | A' | 1471 | 1471 | 2.53 | |||
9 | A' | 1416 | 1416 | 1.37 | |||
10 | A' | 1393 | 1393 | 1.64 | |||
11 | A' | 1299 | 1299 | 3.74 | |||
12 | A' | 1123 | 1123 | 1.26 | |||
13 | A' | 1073 | 1073 | 0.09 | |||
14 | A' | 966 | 966 | 2.15 | |||
15 | A' | 882 | 882 | 1.60 | |||
16 | A' | 523 | 523 | 0.54 | |||
17 | A' | 345 | 345 | 0.08 | |||
18 | A' | 163 | 163 | 6.60 | |||
19 | A" | 3125 | 3125 | 46.75 | |||
20 | A" | 3111 | 3111 | 5.14 | |||
21 | A" | 3095 | 3095 | 0.11 | |||
22 | A" | 1494 | 1494 | 6.26 | |||
23 | A" | 1326 | 1326 | 0.05 | |||
24 | A" | 1259 | 1259 | 0.01 | |||
25 | A" | 1130 | 1130 | 0.00 | |||
26 | A" | 871 | 871 | 0.13 | |||
27 | A" | 740 | 740 | 1.92 | |||
28 | A" | 374 | 374 | 0.69 | |||
29 | A" | 241 | 241 | 0.01 | |||
30 | A" | 98 | 98 | 4.40 |
A | B | C |
---|---|---|
0.78345 | 0.07442 | 0.07069 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -2.633 | 0.331 | 0.000 |
C2 | -1.473 | 0.480 | 0.000 |
C3 | 0.000 | 0.639 | 0.000 |
C4 | 0.732 | -0.718 | 0.000 |
C5 | 2.255 | -0.527 | 0.000 |
H6 | 0.281 | 1.229 | 0.889 |
H7 | 0.281 | 1.229 | -0.889 |
H8 | 0.420 | -1.295 | 0.886 |
H9 | 0.420 | -1.295 | -0.886 |
H10 | 2.773 | -1.500 | 0.000 |
H11 | 2.585 | 0.032 | 0.893 |
H12 | 2.585 | 0.032 | -0.893 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1704 | 2.6514 | 3.5256 | 4.9634 | 3.1766 | 3.1766 | 3.5711 | 3.5711 | 5.7078 | 5.3023 | 5.3023 | C2 | 1.1704 | 1.4812 | 2.5095 | 3.8615 | 2.1039 | 2.1039 | 2.7419 | 2.7419 | 4.6843 | 4.1784 | 4.1784 | C3 | 2.6514 | 1.4812 | 1.5422 | 2.5390 | 1.1029 | 1.1029 | 2.1687 | 2.1687 | 3.5019 | 2.8011 | 2.8011 | C4 | 3.5256 | 2.5095 | 1.5422 | 1.5346 | 2.1869 | 2.1869 | 1.1029 | 1.1029 | 2.1849 | 2.1885 | 2.1885 | C5 | 4.9634 | 3.8615 | 2.5390 | 1.5346 | 2.7874 | 2.7874 | 2.1779 | 2.1779 | 1.1017 | 1.1037 | 1.1037 | H6 | 3.1766 | 2.1039 | 1.1029 | 2.1869 | 2.7874 | 1.7773 | 2.5276 | 3.0885 | 3.8003 | 2.5958 | 3.1482 | H7 | 3.1766 | 2.1039 | 1.1029 | 2.1869 | 2.7874 | 1.7773 | 3.0885 | 2.5276 | 3.8003 | 3.1482 | 2.5958 | H8 | 3.5711 | 2.7419 | 2.1687 | 1.1029 | 2.1779 | 2.5276 | 3.0885 | 1.7726 | 2.5225 | 2.5390 | 3.1003 | H9 | 3.5711 | 2.7419 | 2.1687 | 1.1029 | 2.1779 | 3.0885 | 2.5276 | 1.7726 | 2.5225 | 3.1003 | 2.5390 | H10 | 5.7078 | 4.6843 | 3.5019 | 2.1849 | 1.1017 | 3.8003 | 3.8003 | 2.5225 | 2.5225 | 1.7828 | 1.7828 | H11 | 5.3023 | 4.1784 | 2.8011 | 2.1885 | 1.1037 | 2.5958 | 3.1482 | 2.5390 | 3.1003 | 1.7828 | 1.7855 | H12 | 5.3023 | 4.1784 | 2.8011 | 2.1885 | 1.1037 | 3.1482 | 2.5958 | 3.1003 | 2.5390 | 1.7828 | 1.7855 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 178.857 | C2 | C3 | C4 | 112.188 | |
C2 | C3 | H6 | 108.118 | C2 | C3 | H7 | 108.118 | |
C3 | C4 | C5 | 111.222 | C3 | C4 | H8 | 109.017 | |
C3 | C4 | H9 | 109.017 | C4 | C3 | H6 | 110.442 | |
C4 | C3 | H7 | 110.442 | C4 | C5 | H10 | 110.881 | |
C4 | C5 | H11 | 111.045 | C4 | C5 | H12 | 111.045 | |
C5 | C4 | H8 | 110.260 | C5 | C4 | H9 | 110.260 | |
H6 | C3 | H7 | 107.369 | H8 | C4 | H9 | 106.956 | |
H10 | C5 | H11 | 107.879 | H10 | C5 | H12 | 107.879 | |
H11 | C5 | H12 | 107.971 |