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 | -210.853949 |
Energy at 298.15K | -210.861257 |
HF Energy | -210.064106 |
Nuclear repulsion energy | 159.158807 |
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' | 3159 | 3015 | 24.28 | |||
2 | A' | 3153 | 3010 | 44.70 | |||
3 | A' | 3090 | 2949 | 4.43 | |||
4 | A' | 3073 | 2933 | 15.12 | |||
5 | A' | 2355 | 2248 | 1.21 | |||
6 | A' | 1535 | 1465 | 10.21 | |||
7 | A' | 1530 | 1460 | 4.90 | |||
8 | A' | 1463 | 1396 | 2.81 | |||
9 | A' | 1381 | 1318 | 6.88 | |||
10 | A' | 1224 | 1168 | 1.53 | |||
11 | A' | 1148 | 1096 | 3.52 | |||
12 | A' | 952 | 909 | 0.08 | |||
13 | A' | 783 | 747 | 1.09 | |||
14 | A' | 550 | 525 | 0.63 | |||
15 | A' | 359 | 343 | 0.25 | |||
16 | A' | 294 | 281 | 0.76 | |||
17 | A' | 222 | 212 | 2.30 | |||
18 | A" | 3157 | 3013 | 16.33 | |||
19 | A" | 3148 | 3004 | 0.13 | |||
20 | A" | 3070 | 2930 | 16.77 | |||
21 | A" | 1517 | 1448 | 2.80 | |||
22 | A" | 1513 | 1444 | 0.35 | |||
23 | A" | 1440 | 1375 | 2.42 | |||
24 | A" | 1364 | 1301 | 0.34 | |||
25 | A" | 1161 | 1108 | 2.62 | |||
26 | A" | 996 | 951 | 0.16 | |||
27 | A" | 961 | 918 | 0.80 | |||
28 | A" | 570 | 544 | 0.17 | |||
29 | A" | 226 | 215 | 0.02 | |||
30 | A" | 187 | 178 | 4.45 |
A | B | C |
---|---|---|
0.26585 | 0.13216 | 0.09684 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.414 | -2.174 | 0.000 |
C2 | 0.025 | -1.085 | 0.000 |
C3 | -0.446 | 0.311 | 0.000 |
C4 | 0.025 | 1.027 | 1.271 |
C5 | 0.025 | 1.027 | -1.271 |
H6 | -1.539 | 0.270 | 0.000 |
H7 | -0.356 | 2.050 | 1.277 |
H8 | -0.330 | 0.518 | 2.167 |
H9 | 1.116 | 1.063 | 1.306 |
H10 | -0.356 | 2.050 | -1.277 |
H11 | -0.330 | 0.518 | -2.167 |
H12 | 1.116 | 1.063 | -1.306 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1566 | 2.6300 | 3.4667 | 3.4667 | 3.1290 | 4.4802 | 3.5350 | 3.5609 | 4.4802 | 3.5350 | 3.5609 | C2 | 1.1566 | 1.4735 | 2.4654 | 2.4654 | 2.0698 | 3.4070 | 2.7186 | 2.7403 | 3.4070 | 2.7186 | 2.7403 | C3 | 2.6300 | 1.4735 | 1.5334 | 1.5334 | 1.0935 | 2.1599 | 2.1800 | 2.1705 | 2.1599 | 2.1800 | 2.1705 | C4 | 3.4667 | 2.4654 | 1.5334 | 2.5422 | 2.1530 | 1.0916 | 1.0906 | 1.0918 | 2.7724 | 3.4940 | 2.7983 | C5 | 3.4667 | 2.4654 | 1.5334 | 2.5422 | 2.1530 | 2.7724 | 3.4940 | 2.7983 | 1.0916 | 1.0906 | 1.0918 | H6 | 3.1290 | 2.0698 | 1.0935 | 2.1530 | 2.1530 | 2.4899 | 2.4936 | 3.0630 | 2.4899 | 2.4936 | 3.0630 | H7 | 4.4802 | 3.4070 | 2.1599 | 1.0916 | 2.7724 | 2.4899 | 1.7726 | 1.7723 | 2.5546 | 3.7702 | 3.1324 | H8 | 3.5350 | 2.7186 | 2.1800 | 1.0906 | 3.4940 | 2.4936 | 1.7726 | 1.7697 | 3.7702 | 4.3343 | 3.8013 | H9 | 3.5609 | 2.7403 | 2.1705 | 1.0918 | 2.7983 | 3.0630 | 1.7723 | 1.7697 | 3.1324 | 3.8013 | 2.6113 | H10 | 4.4802 | 3.4070 | 2.1599 | 2.7724 | 1.0916 | 2.4899 | 2.5546 | 3.7702 | 3.1324 | 1.7726 | 1.7723 | H11 | 3.5350 | 2.7186 | 2.1800 | 3.4940 | 1.0906 | 2.4936 | 3.7702 | 4.3343 | 3.8013 | 1.7726 | 1.7697 | H12 | 3.5609 | 2.7403 | 2.1705 | 2.7983 | 1.0918 | 3.0630 | 3.1324 | 3.8013 | 2.6113 | 1.7723 | 1.7697 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 179.029 | C2 | C3 | C4 | 110.135 | |
C2 | C3 | C5 | 110.135 | C2 | C3 | H6 | 106.531 | |
C3 | C4 | H7 | 109.583 | C3 | C4 | H8 | 111.245 | |
C3 | C4 | H9 | 110.411 | C3 | C5 | H10 | 109.583 | |
C3 | C5 | H11 | 111.245 | C3 | C5 | H12 | 110.411 | |
C4 | C3 | C5 | 111.984 | C4 | C3 | H6 | 108.945 | |
C5 | C3 | H6 | 108.945 | H7 | C4 | H8 | 108.642 | |
H7 | C4 | H9 | 108.529 | H8 | C4 | H9 | 108.367 | |
H10 | C5 | H11 | 108.642 | H10 | C5 | H12 | 108.529 | |
H11 | C5 | H12 | 108.367 |