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 | C1 | 1A' |
hartrees | |
---|---|
Energy at 0K | -171.497947 |
Energy at 298.15K | -171.506432 |
HF Energy | -171.114869 |
Nuclear repulsion energy | 124.058506 |
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 | 3439 | 3283 | 1.53 | |||
2 | A | 3315 | 3165 | 10.82 | |||
3 | A | 3211 | 3066 | 4.27 | |||
4 | A | 3131 | 2989 | 45.45 | |||
5 | A | 1756 | 1677 | 9.25 | |||
6 | A | 1556 | 1486 | 5.29 | |||
7 | A | 1443 | 1378 | 22.11 | |||
8 | A | 1220 | 1164 | 4.84 | |||
9 | A | 1194 | 1140 | 1.25 | |||
10 | A | 1135 | 1084 | 26.27 | |||
11 | A | 1003 | 957 | 6.32 | |||
12 | A | 834 | 797 | 0.39 | |||
13 | A | 788 | 753 | 26.40 | |||
14 | A | 765 | 730 | 169.03 | |||
15 | A | 408 | 389 | 6.51 | |||
16 | A | 3539 | 3379 | 0.03 | |||
17 | A | 3300 | 3151 | 0.23 | |||
18 | A | 3204 | 3059 | 10.54 | |||
19 | A | 1539 | 1470 | 3.10 | |||
20 | A | 1318 | 1259 | 0.90 | |||
21 | A | 1245 | 1189 | 0.02 | |||
22 | A | 1200 | 1145 | 0.52 | |||
23 | A | 1145 | 1094 | 3.69 | |||
24 | A | 915 | 874 | 2.16 | |||
25 | A | 848 | 810 | 9.10 | |||
26 | A | 411 | 393 | 11.87 | |||
27 | A | 295 | 282 | 44.41 |
A | B | C |
---|---|---|
0.53057 | 0.22127 | 0.19092 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.553 | 0.000 |
H2 | -0.405 | 1.565 | 0.000 |
N3 | 1.448 | 0.348 | 0.000 |
C4 | -0.805 | -0.493 | 0.766 |
C5 | -0.805 | -0.493 | -0.766 |
H6 | 1.887 | 0.735 | 0.838 |
H7 | 1.887 | 0.735 | -0.838 |
H8 | -1.704 | -0.177 | 1.280 |
H9 | -1.704 | -0.177 | -1.280 |
H10 | -0.217 | -1.261 | 1.251 |
H11 | -0.217 | -1.261 | -1.251 |
C1 | H2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0907 | 1.4619 | 1.5254 | 1.5254 | 2.0729 | 2.0729 | 2.2528 | 2.2528 | 2.2135 | 2.2135 | H2 | 1.0907 | 2.2170 | 2.2317 | 2.2317 | 2.5783 | 2.5783 | 2.5221 | 2.5221 | 3.0960 | 3.0960 | N3 | 1.4619 | 2.2170 | 2.5231 | 2.5231 | 1.0223 | 1.0223 | 3.4420 | 3.4420 | 2.6311 | 2.6311 | C4 | 1.5254 | 2.2317 | 2.5231 | 1.5314 | 2.9595 | 3.3653 | 1.0830 | 2.2568 | 1.0819 | 2.2364 | C5 | 1.5254 | 2.2317 | 2.5231 | 1.5314 | 3.3653 | 2.9595 | 2.2568 | 1.0830 | 2.2364 | 1.0819 | H6 | 2.0729 | 2.5783 | 1.0223 | 2.9595 | 3.3653 | 1.6759 | 3.7316 | 4.2679 | 2.9291 | 3.5738 | H7 | 2.0729 | 2.5783 | 1.0223 | 3.3653 | 2.9595 | 1.6759 | 4.2679 | 3.7316 | 3.5738 | 2.9291 | H8 | 2.2528 | 2.5221 | 3.4420 | 1.0830 | 2.2568 | 3.7316 | 4.2679 | 2.5600 | 1.8402 | 3.1289 | H9 | 2.2528 | 2.5221 | 3.4420 | 2.2568 | 1.0830 | 4.2679 | 3.7316 | 2.5600 | 3.1289 | 1.8402 | H10 | 2.2135 | 3.0960 | 2.6311 | 1.0819 | 2.2364 | 2.9291 | 3.5738 | 1.8402 | 3.1289 | 2.5015 | H11 | 2.2135 | 3.0960 | 2.6311 | 2.2364 | 1.0819 | 3.5738 | 2.9291 | 3.1289 | 1.8402 | 2.5015 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 111.891 | C1 | N3 | H7 | 111.891 | |
C1 | C4 | C5 | 59.868 | C1 | C4 | H8 | 118.481 | |
C1 | C4 | H10 | 115.142 | C1 | C5 | C4 | 59.868 | |
C1 | C5 | H9 | 118.481 | C1 | C5 | H11 | 115.142 | |
H2 | C1 | N3 | 119.869 | H2 | C1 | C4 | 116.111 | |
H2 | C1 | C5 | 116.111 | N3 | C1 | C4 | 115.242 | |
N3 | C1 | C5 | 115.242 | C4 | C1 | C5 | 60.263 | |
C4 | C5 | H9 | 118.352 | C4 | C5 | H11 | 116.635 | |
C5 | C4 | H8 | 118.352 | C5 | C4 | H10 | 116.635 | |
H6 | N3 | H7 | 110.104 | H8 | C4 | H10 | 116.427 | |
H9 | C5 | H11 | 116.427 |
Electronic state