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 | -209.715521 |
Energy at 298.15K | -209.719928 |
HF Energy | -208.884831 |
Nuclear repulsion energy | 138.376431 |
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' | 3221 | 3065 | 3.60 | |||
2 | A' | 3204 | 3049 | 4.62 | |||
3 | A' | 3176 | 3022 | 6.77 | |||
4 | A' | 3075 | 2926 | 9.36 | |||
5 | A' | 2191 | 2085 | 0.04 | |||
6 | A' | 1703 | 1620 | 7.11 | |||
7 | A' | 1501 | 1428 | 14.59 | |||
8 | A' | 1419 | 1351 | 2.06 | |||
9 | A' | 1336 | 1271 | 0.28 | |||
10 | A' | 1314 | 1250 | 1.25 | |||
11 | A' | 1145 | 1089 | 0.03 | |||
12 | A' | 1045 | 994 | 5.58 | |||
13 | A' | 914 | 870 | 6.89 | |||
14 | A' | 550 | 523 | 0.04 | |||
15 | A' | 390 | 371 | 1.26 | |||
16 | A' | 172 | 164 | 4.32 | |||
17 | A" | 3149 | 2996 | 5.59 | |||
18 | A" | 1492 | 1420 | 8.11 | |||
19 | A" | 1071 | 1019 | 1.51 | |||
20 | A" | 998 | 950 | 40.40 | |||
21 | A" | 801 | 762 | 0.52 | |||
22 | A" | 474 | 451 | 3.65 | |||
23 | A" | 201 | 192 | 1.43 | |||
24 | A" | 173 | 164 | 0.69 |
A | B | C |
---|---|---|
1.27731 | 0.07659 | 0.07322 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 2.633 | 0.458 | 0.000 |
H2 | 2.644 | -1.078 | 0.876 |
H3 | 2.644 | -1.078 | -0.876 |
C4 | 2.253 | -0.561 | 0.000 |
H5 | 0.277 | -1.556 | 0.000 |
C6 | 0.764 | -0.588 | 0.000 |
H7 | 0.443 | 1.499 | 0.000 |
C8 | 0.000 | 0.512 | 0.000 |
N9 | -2.598 | 0.413 | 0.000 |
C10 | -1.426 | 0.447 | 0.000 |
H1 | H2 | H3 | C4 | H5 | C6 | H7 | C8 | N9 | C10 | |
---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7690 | 1.7690 | 1.0878 | 3.1000 | 2.1421 | 2.4251 | 2.6337 | 5.2318 | 4.0588 | H2 | 1.7690 | 1.7523 | 1.0899 | 2.5687 | 2.1311 | 3.5009 | 3.2074 | 5.5202 | 4.4333 | H3 | 1.7690 | 1.7523 | 1.0899 | 2.5687 | 2.1311 | 3.5009 | 3.2074 | 5.5202 | 4.4333 | C4 | 1.0878 | 1.0899 | 1.0899 | 2.2128 | 1.4895 | 2.7427 | 2.4958 | 4.9485 | 3.8145 | H5 | 3.1000 | 2.5687 | 2.5687 | 2.2128 | 1.0836 | 3.0597 | 2.0866 | 3.4846 | 2.6286 | C6 | 2.1421 | 2.1311 | 2.1311 | 1.4895 | 1.0836 | 2.1118 | 1.3395 | 3.5082 | 2.4219 | H7 | 2.4251 | 3.5009 | 3.5009 | 2.7427 | 3.0597 | 2.1118 | 1.0817 | 3.2295 | 2.1443 | C8 | 2.6337 | 3.2074 | 3.2074 | 2.4958 | 2.0866 | 1.3395 | 1.0817 | 2.6004 | 1.4271 | N9 | 5.2318 | 5.5202 | 5.5202 | 4.9485 | 3.4846 | 3.5082 | 3.2295 | 2.6004 | 1.1734 | C10 | 4.0588 | 4.4333 | 4.4333 | 3.8145 | 2.6286 | 2.4219 | 2.1443 | 1.4271 | 1.1734 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C4 | H2 | 108.648 | H1 | C4 | H3 | 108.648 | |
H1 | C4 | C6 | 111.479 | H2 | C4 | H3 | 107.006 | |
H2 | C4 | C6 | 110.464 | H3 | C4 | C6 | 110.464 | |
C4 | C6 | H5 | 117.761 | C4 | C6 | C8 | 123.734 | |
H5 | C6 | C8 | 118.505 | C6 | C8 | H7 | 121.065 | |
C6 | C8 | C10 | 122.155 | H7 | C8 | C10 | 116.780 | |
C8 | C10 | N9 | 179.058 |