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 | -210.798997 |
Energy at 298.15K | -210.806214 |
HF Energy | -210.007165 |
Nuclear repulsion energy | 152.439575 |
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' | 3145 | 3041 | ||||
2 | A' | 3066 | 2965 | ||||
3 | A' | 3059 | 2958 | ||||
4 | A' | 3049 | 2948 | ||||
5 | A' | 2180 | 2107 | ||||
6 | A' | 1498 | 1448 | ||||
7 | A' | 1484 | 1435 | ||||
8 | A' | 1463 | 1414 | ||||
9 | A' | 1414 | 1367 | ||||
10 | A' | 1387 | 1341 | ||||
11 | A' | 1291 | 1249 | ||||
12 | A' | 1119 | 1082 | ||||
13 | A' | 1073 | 1038 | ||||
14 | A' | 961 | 929 | ||||
15 | A' | 880 | 851 | ||||
16 | A' | 511 | 495 | ||||
17 | A' | 341 | 329 | ||||
18 | A' | 161 | 155 | ||||
19 | A" | 3138 | 3034 | ||||
20 | A" | 3120 | 3017 | ||||
21 | A" | 3102 | 3000 | ||||
22 | A" | 1490 | 1441 | ||||
23 | A" | 1320 | 1276 | ||||
24 | A" | 1254 | 1213 | ||||
25 | A" | 1121 | 1084 | ||||
26 | A" | 866 | 838 | ||||
27 | A" | 742 | 717 | ||||
28 | A" | 364 | 352 | ||||
29 | A" | 248 | 240 | ||||
30 | A" | 99 | 96 |
A | B | C |
---|---|---|
0.78044 | 0.07396 | 0.07026 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -2.648 | 0.326 | 0.000 |
C2 | -1.472 | 0.479 | 0.000 |
C3 | 0.000 | 0.639 | 0.000 |
C4 | 0.738 | -0.716 | 0.000 |
C5 | 2.261 | -0.525 | 0.000 |
H6 | 0.284 | 1.233 | 0.890 |
H7 | 0.284 | 1.233 | -0.890 |
H8 | 0.424 | -1.296 | 0.889 |
H9 | 0.424 | -1.296 | -0.889 |
H10 | 2.781 | -1.499 | 0.000 |
H11 | 2.590 | 0.037 | 0.895 |
H12 | 2.590 | 0.037 | -0.895 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1853 | 2.6662 | 3.5422 | 4.9816 | 3.1956 | 3.1956 | 3.5851 | 3.5851 | 5.7272 | 5.3212 | 5.3212 | C2 | 1.1853 | 1.4811 | 2.5128 | 3.8659 | 2.1087 | 2.1087 | 2.7454 | 2.7454 | 4.6911 | 4.1831 | 4.1831 | C3 | 2.6662 | 1.4811 | 1.5429 | 2.5429 | 1.1073 | 1.1073 | 2.1715 | 2.1715 | 3.5083 | 2.8054 | 2.8054 | C4 | 3.5422 | 2.5128 | 1.5429 | 1.5346 | 2.1901 | 2.1901 | 1.1071 | 1.1071 | 2.1881 | 2.1901 | 2.1901 | C5 | 4.9816 | 3.8659 | 2.5429 | 1.5346 | 2.7912 | 2.7912 | 2.1817 | 2.1817 | 1.1048 | 1.1067 | 1.1067 | H6 | 3.1956 | 2.1087 | 1.1073 | 2.1901 | 2.7912 | 1.7807 | 2.5333 | 3.0955 | 3.8072 | 2.5974 | 3.1517 | H7 | 3.1956 | 2.1087 | 1.1073 | 2.1901 | 2.7912 | 1.7807 | 3.0955 | 2.5333 | 3.8072 | 3.1517 | 2.5974 | H8 | 3.5851 | 2.7454 | 2.1715 | 1.1071 | 2.1817 | 2.5333 | 3.0955 | 1.7772 | 2.5274 | 2.5438 | 3.1066 | H9 | 3.5851 | 2.7454 | 2.1715 | 1.1071 | 2.1817 | 3.0955 | 2.5333 | 1.7772 | 2.5274 | 3.1066 | 2.5438 | H10 | 5.7272 | 4.6911 | 3.5083 | 2.1881 | 1.1048 | 3.8072 | 3.8072 | 2.5274 | 2.5274 | 1.7886 | 1.7886 | H11 | 5.3212 | 4.1831 | 2.8054 | 2.1901 | 1.1067 | 2.5974 | 3.1517 | 2.5438 | 3.1066 | 1.7886 | 1.7895 | H12 | 5.3212 | 4.1831 | 2.8054 | 2.1901 | 1.1067 | 3.1517 | 2.5974 | 3.1066 | 2.5438 | 1.7886 | 1.7895 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 178.750 | C2 | C3 | C4 | 112.374 | |
C2 | C3 | H6 | 108.240 | C2 | C3 | H7 | 108.240 | |
C3 | C4 | C5 | 111.436 | C3 | C4 | H8 | 108.948 | |
C3 | C4 | H9 | 108.948 | C4 | C3 | H6 | 110.380 | |
C4 | C3 | H7 | 110.380 | C4 | C5 | H10 | 110.943 | |
C4 | C5 | H11 | 110.986 | C4 | C5 | H12 | 110.986 | |
C5 | C4 | H8 | 110.306 | C5 | C4 | H9 | 110.306 | |
H6 | C3 | H7 | 107.046 | H8 | C4 | H9 | 106.768 | |
H10 | C5 | H11 | 107.949 | H10 | C5 | H12 | 107.949 | |
H11 | C5 | H12 | 107.891 |