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 | -210.765310 |
Energy at 298.15K | -210.772582 |
HF Energy | -210.011265 |
Nuclear repulsion energy | 154.002534 |
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 | 2993 | 27.44 | |||
2 | A' | 3148 | 2929 | 25.11 | |||
3 | A' | 3140 | 2922 | 0.51 | |||
4 | A' | 3124 | 2907 | 23.24 | |||
5 | A' | 2434 | 2264 | 6.07 | |||
6 | A' | 1560 | 1451 | 6.44 | |||
7 | A' | 1546 | 1439 | 1.55 | |||
8 | A' | 1529 | 1423 | 2.77 | |||
9 | A' | 1474 | 1372 | 2.39 | |||
10 | A' | 1446 | 1345 | 1.67 | |||
11 | A' | 1346 | 1252 | 2.58 | |||
12 | A' | 1152 | 1072 | 1.68 | |||
13 | A' | 1093 | 1017 | 0.07 | |||
14 | A' | 986 | 917 | 2.55 | |||
15 | A' | 905 | 842 | 1.90 | |||
16 | A' | 526 | 490 | 0.84 | |||
17 | A' | 351 | 326 | 0.07 | |||
18 | A' | 164 | 153 | 6.54 | |||
19 | A" | 3211 | 2988 | 51.45 | |||
20 | A" | 3196 | 2974 | 0.28 | |||
21 | A" | 3179 | 2959 | 0.00 | |||
22 | A" | 1550 | 1442 | 8.14 | |||
23 | A" | 1361 | 1267 | 0.10 | |||
24 | A" | 1297 | 1207 | 0.06 | |||
25 | A" | 1163 | 1082 | 0.00 | |||
26 | A" | 899 | 837 | 0.14 | |||
27 | A" | 760 | 707 | 1.67 | |||
28 | A" | 365 | 339 | 0.30 | |||
29 | A" | 241 | 224 | 0.00 | |||
30 | A" | 95 | 88 | 4.49 |
A | B | C |
---|---|---|
0.79811 | 0.07518 | 0.07143 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -2.616 | 0.345 | 0.000 |
C2 | -1.464 | 0.487 | 0.000 |
C3 | 0.000 | 0.636 | 0.000 |
C4 | 0.726 | -0.717 | 0.000 |
C5 | 2.243 | -0.538 | 0.000 |
H6 | 0.281 | 1.218 | 0.878 |
H7 | 0.281 | 1.218 | -0.878 |
H8 | 0.415 | -1.286 | 0.876 |
H9 | 0.415 | -1.286 | -0.876 |
H10 | 2.744 | -1.505 | 0.000 |
H11 | 2.571 | 0.011 | 0.883 |
H12 | 2.571 | 0.011 | -0.883 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1603 | 2.6318 | 3.5069 | 4.9383 | 3.1504 | 3.1504 | 3.5515 | 3.5515 | 5.6705 | 5.2723 | 5.2723 | C2 | 1.1603 | 1.4716 | 2.4993 | 3.8459 | 2.0862 | 2.0862 | 2.7276 | 2.7276 | 4.6558 | 4.1581 | 4.1581 | C3 | 2.6318 | 1.4716 | 1.5353 | 2.5315 | 1.0906 | 1.0906 | 2.1524 | 2.1524 | 3.4803 | 2.7895 | 2.7895 | C4 | 3.5069 | 2.4993 | 1.5353 | 1.5269 | 2.1711 | 2.1711 | 1.0903 | 1.0903 | 2.1663 | 2.1710 | 2.1710 | C5 | 4.9383 | 3.8459 | 2.5315 | 1.5269 | 2.7756 | 2.7756 | 2.1607 | 2.1607 | 1.0886 | 1.0903 | 1.0903 | H6 | 3.1504 | 2.0862 | 1.0906 | 2.1711 | 2.7756 | 1.7563 | 2.5077 | 3.0604 | 3.7750 | 2.5888 | 3.1307 | H7 | 3.1504 | 2.0862 | 1.0906 | 2.1711 | 2.7756 | 1.7563 | 3.0604 | 2.5077 | 3.7750 | 3.1307 | 2.5888 | H8 | 3.5515 | 2.7276 | 2.1524 | 1.0903 | 2.1607 | 2.5077 | 3.0604 | 1.7524 | 2.4987 | 2.5168 | 3.0704 | H9 | 3.5515 | 2.7276 | 2.1524 | 1.0903 | 2.1607 | 3.0604 | 2.5077 | 1.7524 | 2.4987 | 3.0704 | 2.5168 | H10 | 5.6705 | 4.6558 | 3.4803 | 2.1663 | 1.0886 | 3.7750 | 3.7750 | 2.4987 | 2.4987 | 1.7623 | 1.7623 | H11 | 5.2723 | 4.1581 | 2.7895 | 2.1710 | 1.0903 | 2.5888 | 3.1307 | 2.5168 | 3.0704 | 1.7623 | 1.7650 | H12 | 5.2723 | 4.1581 | 2.7895 | 2.1710 | 1.0903 | 3.1307 | 2.5888 | 3.0704 | 2.5168 | 1.7623 | 1.7650 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 178.828 | C2 | C3 | C4 | 112.423 | |
C2 | C3 | H6 | 108.099 | C2 | C3 | H7 | 108.099 | |
C3 | C4 | C5 | 111.520 | C3 | C4 | H8 | 108.943 | |
C3 | C4 | H9 | 108.943 | C4 | C3 | H6 | 110.393 | |
C4 | C3 | H7 | 110.393 | C4 | C5 | H10 | 110.728 | |
C4 | C5 | H11 | 110.995 | C4 | C5 | H12 | 110.995 | |
C5 | C4 | H8 | 110.178 | C5 | C4 | H9 | 110.178 | |
H6 | C3 | H7 | 107.257 | H8 | C4 | H9 | 106.958 | |
H10 | C5 | H11 | 107.959 | H10 | C5 | H12 | 107.959 | |
H11 | C5 | H12 | 108.078 |