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 | -246.950950 |
Energy at 298.15K | -246.959082 |
Nuclear repulsion energy | 209.739705 |
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' | 3256 | 3030 | 29.00 | |||
2 | A' | 3234 | 3009 | 6.04 | |||
3 | A' | 3190 | 2969 | 2.46 | |||
4 | A' | 3187 | 2965 | 1.78 | |||
5 | A' | 3178 | 2957 | 19.10 | |||
6 | A' | 2442 | 2272 | 4.15 | |||
7 | A' | 1616 | 1503 | 0.95 | |||
8 | A' | 1597 | 1486 | 5.50 | |||
9 | A' | 1433 | 1333 | 0.79 | |||
10 | A' | 1358 | 1264 | 4.23 | |||
11 | A' | 1304 | 1213 | 0.06 | |||
12 | A' | 1189 | 1106 | 2.60 | |||
13 | A' | 1098 | 1022 | 0.41 | |||
14 | A' | 966 | 899 | 0.38 | |||
15 | A' | 934 | 869 | 3.03 | |||
16 | A' | 773 | 719 | 2.21 | |||
17 | A' | 628 | 584 | 0.83 | |||
18 | A' | 566 | 527 | 1.71 | |||
19 | A' | 295 | 275 | 1.26 | |||
20 | A' | 133 | 124 | 2.48 | |||
21 | A" | 3246 | 3020 | 10.32 | |||
22 | A" | 3182 | 2960 | 29.60 | |||
23 | A" | 1590 | 1480 | 4.06 | |||
24 | A" | 1362 | 1267 | 4.34 | |||
25 | A" | 1343 | 1250 | 0.03 | |||
26 | A" | 1322 | 1230 | 0.97 | |||
27 | A" | 1270 | 1182 | 1.06 | |||
28 | A" | 1093 | 1017 | 0.27 | |||
29 | A" | 973 | 906 | 0.92 | |||
30 | A" | 929 | 864 | 1.92 | |||
31 | A" | 832 | 774 | 1.21 | |||
32 | A" | 597 | 556 | 0.03 | |||
33 | A" | 208 | 194 | 3.45 |
A | B | C |
---|---|---|
0.31757 | 0.07910 | 0.06975 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.654 | 2.085 | 0.000 |
C2 | 0.752 | 1.360 | 0.000 |
C3 | -0.359 | 0.423 | 0.000 |
C4 | -0.875 | -1.711 | 0.000 |
C5 | -0.359 | -0.711 | 1.100 |
C6 | -0.359 | -0.711 | -1.100 |
H7 | -1.311 | 0.953 | 0.000 |
H8 | -1.962 | -1.769 | 0.000 |
H9 | -0.447 | -2.709 | 0.000 |
H10 | 0.660 | -0.946 | 1.401 |
H11 | -0.985 | -0.543 | 1.972 |
H12 | 0.660 | -0.946 | -1.401 |
H13 | -0.985 | -0.543 | -1.972 |
N1 | C2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1571 | 2.6102 | 4.5610 | 3.6162 | 3.6162 | 3.1732 | 5.2847 | 5.2340 | 3.4842 | 4.2134 | 3.4842 | 4.2134 | C2 | 1.1571 | 1.4533 | 3.4750 | 2.5944 | 2.5944 | 2.1025 | 4.1420 | 4.2418 | 2.7000 | 3.2439 | 2.7000 | 3.2439 | C3 | 2.6102 | 1.4533 | 2.1954 | 1.5796 | 1.5796 | 1.0894 | 2.7158 | 3.1334 | 2.2083 | 2.2828 | 2.2083 | 2.2828 | C4 | 4.5610 | 3.4750 | 2.1954 | 1.5735 | 1.5735 | 2.6995 | 1.0888 | 1.0862 | 2.2141 | 2.2944 | 2.2141 | 2.2944 | C5 | 3.6162 | 2.5944 | 1.5796 | 1.5735 | 2.1995 | 2.2099 | 2.2134 | 2.2827 | 1.0884 | 1.0862 | 2.7105 | 3.1390 | C6 | 3.6162 | 2.5944 | 1.5796 | 1.5735 | 2.1995 | 2.2099 | 2.2134 | 2.2827 | 2.7105 | 3.1390 | 1.0884 | 1.0862 | H7 | 3.1732 | 2.1025 | 1.0894 | 2.6995 | 2.2099 | 2.2099 | 2.7992 | 3.7629 | 3.0749 | 2.4963 | 3.0749 | 2.4963 | H8 | 5.2847 | 4.1420 | 2.7158 | 1.0888 | 2.2134 | 2.2134 | 2.7992 | 1.7833 | 3.0844 | 2.5193 | 3.0844 | 2.5193 | H9 | 5.2340 | 4.2418 | 3.1334 | 1.0862 | 2.2827 | 2.2827 | 3.7629 | 1.7833 | 2.5087 | 2.9783 | 2.5087 | 2.9783 | H10 | 3.4842 | 2.7000 | 2.2083 | 2.2141 | 1.0884 | 2.7105 | 3.0749 | 3.0844 | 2.5087 | 1.7870 | 2.8017 | 3.7738 | H11 | 4.2134 | 3.2439 | 2.2828 | 2.2944 | 1.0862 | 3.1390 | 2.4963 | 2.5193 | 2.9783 | 1.7870 | 3.7738 | 3.9433 | H12 | 3.4842 | 2.7000 | 2.2083 | 2.2141 | 2.7105 | 1.0884 | 3.0749 | 3.0844 | 2.5087 | 2.8017 | 3.7738 | 1.7870 | H13 | 4.2134 | 3.2439 | 2.2828 | 2.2944 | 3.1390 | 1.0862 | 2.4963 | 2.5193 | 2.9783 | 3.7738 | 3.9433 | 1.7870 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 178.673 | C2 | C3 | C5 | 117.558 | |
C2 | C3 | C6 | 117.558 | C2 | C3 | H7 | 110.749 | |
C3 | C5 | C4 | 88.260 | C3 | C5 | H10 | 110.373 | |
C3 | C5 | H11 | 116.604 | C3 | C6 | C4 | 88.260 | |
C3 | C6 | H12 | 110.373 | C3 | C6 | H13 | 116.604 | |
C4 | C5 | H10 | 111.257 | C4 | C5 | H11 | 118.073 | |
C4 | C6 | H12 | 111.257 | C4 | C6 | H13 | 118.073 | |
C5 | C3 | C6 | 88.253 | C5 | C3 | H7 | 110.446 | |
C5 | C4 | C6 | 88.682 | C5 | C4 | H8 | 111.183 | |
C5 | C4 | H9 | 117.060 | C6 | C3 | H7 | 110.446 | |
C6 | C4 | H8 | 111.183 | C6 | C4 | H9 | 117.060 | |
H8 | C4 | H9 | 110.152 | H10 | C5 | H11 | 110.528 | |
H12 | C6 | H13 | 110.528 |