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 | -173.899066 |
Energy at 298.15K | -173.909597 |
HF Energy | -173.281485 |
Nuclear repulsion energy | 131.096953 |
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' | 3516 | 3299 | 0.72 | |||
2 | A' | 3181 | 2985 | 30.42 | |||
3 | A' | 3099 | 2908 | 44.38 | |||
4 | A' | 3095 | 2904 | 25.44 | |||
5 | A' | 3080 | 2889 | 18.55 | |||
6 | A' | 1738 | 1631 | 26.97 | |||
7 | A' | 1572 | 1475 | 4.48 | |||
8 | A' | 1559 | 1462 | 1.91 | |||
9 | A' | 1551 | 1455 | 0.12 | |||
10 | A' | 1477 | 1385 | 2.43 | |||
11 | A' | 1458 | 1368 | 6.22 | |||
12 | A' | 1371 | 1286 | 8.64 | |||
13 | A' | 1189 | 1116 | 7.83 | |||
14 | A' | 1140 | 1070 | 11.56 | |||
15 | A' | 1083 | 1016 | 2.39 | |||
16 | A' | 974 | 914 | 153.79 | |||
17 | A' | 893 | 838 | 56.75 | |||
18 | A' | 461 | 432 | 3.07 | |||
19 | A' | 276 | 259 | 4.28 | |||
20 | A" | 3602 | 3380 | 0.21 | |||
21 | A" | 3174 | 2978 | 49.21 | |||
22 | A" | 3144 | 2950 | 39.03 | |||
23 | A" | 3114 | 2922 | 4.56 | |||
24 | A" | 1562 | 1465 | 7.43 | |||
25 | A" | 1433 | 1345 | 0.56 | |||
26 | A" | 1367 | 1282 | 0.43 | |||
27 | A" | 1292 | 1212 | 0.00 | |||
28 | A" | 1067 | 1002 | 0.07 | |||
29 | A" | 890 | 835 | 1.76 | |||
30 | A" | 764 | 717 | 2.04 | |||
31 | A" | 309 | 289 | 54.16 | |||
32 | A" | 238 | 223 | 5.78 | |||
33 | A" | 140 | 131 | 0.29 |
A | B | C |
---|---|---|
0.82622 | 0.12316 | 0.11606 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.427 | 1.290 | 0.000 |
C2 | 0.000 | 0.747 | 0.000 |
C3 | -0.051 | -0.782 | 0.000 |
N4 | -1.389 | -1.376 | 0.000 |
H5 | 1.439 | 2.383 | 0.000 |
H6 | 1.975 | 0.948 | 0.884 |
H7 | 1.975 | 0.948 | -0.884 |
H8 | -0.541 | 1.121 | 0.879 |
H9 | -0.541 | 1.121 | -0.879 |
H10 | 0.485 | -1.165 | -0.877 |
H11 | 0.485 | -1.165 | 0.877 |
H12 | -1.905 | -1.042 | -0.812 |
H13 | -1.905 | -1.042 | 0.812 |
C1 | C2 | C3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5271 | 2.5448 | 3.8784 | 1.0938 | 1.0950 | 1.0950 | 2.1627 | 2.1627 | 2.7718 | 2.7718 | 4.1479 | 4.1479 | C2 | 1.5271 | 1.5296 | 2.5374 | 2.1795 | 2.1735 | 2.1735 | 1.0981 | 1.0981 | 2.1585 | 2.1585 | 2.7370 | 2.7370 | C3 | 2.5448 | 1.5296 | 1.4648 | 3.4985 | 2.8069 | 2.8069 | 2.1526 | 2.1526 | 1.0967 | 1.0967 | 2.0413 | 2.0413 | N4 | 3.8784 | 2.5374 | 1.4648 | 4.7051 | 4.1839 | 4.1839 | 2.7798 | 2.7798 | 2.0801 | 2.0801 | 1.0185 | 1.0185 | H5 | 1.0938 | 2.1795 | 3.4985 | 4.7051 | 1.7692 | 1.7692 | 2.5081 | 2.5081 | 3.7777 | 3.7777 | 4.8562 | 4.8562 | H6 | 1.0950 | 2.1735 | 2.8069 | 4.1839 | 1.7692 | 1.7684 | 2.5227 | 3.0779 | 3.1285 | 2.5856 | 4.6795 | 4.3618 | H7 | 1.0950 | 2.1735 | 2.8069 | 4.1839 | 1.7692 | 1.7684 | 3.0779 | 2.5227 | 2.5856 | 3.1285 | 4.3618 | 4.6795 | H8 | 2.1627 | 1.0981 | 2.1526 | 2.7798 | 2.5081 | 2.5227 | 3.0779 | 1.7584 | 3.0597 | 2.5054 | 3.0661 | 2.5581 | H9 | 2.1627 | 1.0981 | 2.1526 | 2.7798 | 2.5081 | 3.0779 | 2.5227 | 1.7584 | 2.5054 | 3.0597 | 2.5581 | 3.0661 | H10 | 2.7718 | 2.1585 | 1.0967 | 2.0801 | 3.7777 | 3.1285 | 2.5856 | 3.0597 | 2.5054 | 1.7543 | 2.3940 | 2.9294 | H11 | 2.7718 | 2.1585 | 1.0967 | 2.0801 | 3.7777 | 2.5856 | 3.1285 | 2.5054 | 3.0597 | 1.7543 | 2.9294 | 2.3940 | H12 | 4.1479 | 2.7370 | 2.0413 | 1.0185 | 4.8562 | 4.6795 | 4.3618 | 3.0661 | 2.5581 | 2.3940 | 2.9294 | 1.6247 | H13 | 4.1479 | 2.7370 | 2.0413 | 1.0185 | 4.8562 | 4.3618 | 4.6795 | 2.5581 | 3.0661 | 2.9294 | 2.3940 | 1.6247 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 112.723 | C1 | C2 | H8 | 109.860 | |
C1 | C2 | H9 | 109.860 | C2 | C1 | H5 | 111.453 | |
C2 | C1 | H6 | 110.902 | C2 | C1 | H7 | 110.902 | |
C2 | C3 | N4 | 115.842 | C2 | C3 | H10 | 109.442 | |
C2 | C3 | H11 | 109.442 | C3 | C2 | H8 | 108.903 | |
C3 | C2 | H9 | 108.903 | C3 | N4 | H12 | 109.256 | |
C3 | N4 | H13 | 109.256 | N4 | C3 | H10 | 107.729 | |
N4 | C3 | H11 | 107.729 | H5 | C1 | H6 | 107.864 | |
H5 | C1 | H7 | 107.864 | H6 | C1 | H7 | 107.699 | |
H8 | C2 | H9 | 106.384 | H10 | C3 | H11 | 106.220 | |
H12 | N4 | H13 | 105.794 |