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 | -30.694097 |
Energy at 298.15K | -30.702505 |
HF Energy | -30.168890 |
Nuclear repulsion energy | 69.868270 |
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 | 3505 | 3327 | 0.42 | |||
2 | A | 3308 | 3141 | 22.31 | |||
3 | A | 3191 | 3030 | 8.87 | |||
4 | A | 3142 | 2983 | 46.03 | |||
5 | A | 1698 | 1612 | 23.10 | |||
6 | A | 1545 | 1467 | 16.68 | |||
7 | A | 1423 | 1351 | 17.35 | |||
8 | A | 1253 | 1190 | 0.31 | |||
9 | A | 1191 | 1131 | 13.05 | |||
10 | A | 1062 | 1008 | 21.25 | |||
11 | A | 1032 | 980 | 11.59 | |||
12 | A | 914 | 868 | 126.30 | |||
13 | A | 824 | 782 | 16.93 | |||
14 | A | 773 | 734 | 3.66 | |||
15 | A | 401 | 381 | 7.30 | |||
16 | A | 3607 | 3425 | 0.70 | |||
17 | A | 3294 | 3128 | 0.02 | |||
18 | A | 3184 | 3023 | 20.68 | |||
19 | A | 1472 | 1398 | 2.54 | |||
20 | A | 1293 | 1228 | 1.44 | |||
21 | A | 1196 | 1135 | 0.00 | |||
22 | A | 1139 | 1082 | 1.62 | |||
23 | A | 1059 | 1005 | 1.86 | |||
24 | A | 915 | 868 | 15.99 | |||
25 | A | 845 | 803 | 4.72 | |||
26 | A | 386 | 366 | 11.66 | |||
27 | A | 278 | 264 | 40.83 |
A | B | C |
---|---|---|
0.52706 | 0.22002 | 0.18980 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.545 | 0.000 |
H2 | -0.404 | 1.570 | 0.000 |
N3 | 1.451 | 0.358 | 0.000 |
C4 | -0.800 | -0.504 | 0.770 |
C5 | -0.800 | -0.504 | -0.770 |
H6 | 1.849 | 0.825 | 0.822 |
H7 | 1.849 | 0.825 | -0.822 |
H8 | -1.714 | -0.185 | 1.282 |
H9 | -1.714 | -0.185 | -1.282 |
H10 | -0.214 | -1.288 | 1.259 |
H11 | -0.214 | -1.288 | -1.259 |
C1 | H2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1016 | 1.4632 | 1.5269 | 1.5269 | 2.0430 | 2.0430 | 2.2616 | 2.2616 | 2.2338 | 2.2338 | H2 | 1.1016 | 2.2157 | 2.2469 | 2.2469 | 2.5110 | 2.5110 | 2.5378 | 2.5378 | 3.1285 | 3.1285 | N3 | 1.4632 | 2.2157 | 2.5302 | 2.5302 | 1.0262 | 1.0262 | 3.4581 | 3.4581 | 2.6582 | 2.6582 | C4 | 1.5269 | 2.2469 | 2.5302 | 1.5394 | 2.9641 | 3.3642 | 1.0955 | 2.2689 | 1.0947 | 2.2529 | C5 | 1.5269 | 2.2469 | 2.5302 | 1.5394 | 3.3642 | 2.9641 | 2.2689 | 1.0955 | 2.2529 | 1.0947 | H6 | 2.0430 | 2.5110 | 1.0262 | 2.9641 | 3.3642 | 1.6446 | 3.7321 | 4.2598 | 2.9853 | 3.6130 | H7 | 2.0430 | 2.5110 | 1.0262 | 3.3642 | 2.9641 | 1.6446 | 4.2598 | 3.7321 | 3.6130 | 2.9853 | H8 | 2.2616 | 2.5378 | 3.4581 | 1.0955 | 2.2689 | 3.7321 | 4.2598 | 2.5645 | 1.8623 | 3.1508 | H9 | 2.2616 | 2.5378 | 3.4581 | 2.2689 | 1.0955 | 4.2598 | 3.7321 | 2.5645 | 3.1508 | 1.8623 | H10 | 2.2338 | 3.1285 | 2.6582 | 1.0947 | 2.2529 | 2.9853 | 3.6130 | 1.8623 | 3.1508 | 2.5186 | H11 | 2.2338 | 3.1285 | 2.6582 | 2.2529 | 1.0947 | 3.6130 | 2.9853 | 3.1508 | 1.8623 | 2.5186 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 109.048 | C1 | N3 | H7 | 109.048 | |
C1 | C4 | C5 | 59.729 | C1 | C4 | H8 | 118.249 | |
C1 | C4 | H10 | 115.901 | C1 | C5 | C4 | 59.729 | |
C1 | C5 | H9 | 118.249 | C1 | C5 | H11 | 115.901 | |
H2 | C1 | N3 | 118.832 | H2 | C1 | C4 | 116.545 | |
H2 | C1 | C5 | 116.545 | N3 | C1 | C4 | 115.588 | |
N3 | C1 | C5 | 115.588 | C4 | C1 | C5 | 60.542 | |
C4 | C5 | H9 | 117.897 | C4 | C5 | H11 | 116.569 | |
C5 | C4 | H8 | 117.897 | C5 | C4 | H10 | 116.569 | |
H6 | N3 | H7 | 106.509 | H8 | C4 | H10 | 116.489 | |
H9 | C5 | H11 | 116.489 |
Electronic state