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 | -172.769343 |
Energy at 298.15K | -172.777815 |
HF Energy | -172.143297 |
Nuclear repulsion energy | 125.515650 |
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 | 3531 | 3347 | 0.10 | |||
2 | A | 3305 | 3133 | 10.77 | |||
3 | A | 3199 | 3033 | 4.75 | |||
4 | A | 3153 | 2989 | 36.47 | |||
5 | A | 1661 | 1574 | 20.45 | |||
6 | A | 1531 | 1452 | 14.56 | |||
7 | A | 1435 | 1360 | 21.56 | |||
8 | A | 1267 | 1201 | 1.01 | |||
9 | A | 1202 | 1140 | 3.84 | |||
10 | A | 1086 | 1029 | 19.32 | |||
11 | A | 1034 | 981 | 2.18 | |||
12 | A | 870 | 825 | 98.07 | |||
13 | A | 833 | 790 | 52.53 | |||
14 | A | 794 | 752 | 4.13 | |||
15 | A | 419 | 397 | 5.55 | |||
16 | A | 3632 | 3443 | 2.67 | |||
17 | A | 3293 | 3121 | 0.22 | |||
18 | A | 3194 | 3028 | 13.82 | |||
19 | A | 1483 | 1405 | 1.76 | |||
20 | A | 1281 | 1214 | 0.84 | |||
21 | A | 1225 | 1162 | 0.23 | |||
22 | A | 1169 | 1108 | 0.80 | |||
23 | A | 1100 | 1042 | 1.81 | |||
24 | A | 922 | 874 | 10.23 | |||
25 | A | 871 | 826 | 6.19 | |||
26 | A | 411 | 389 | 4.29 | |||
27 | A | 245 | 232 | 37.23 |
A | B | C |
---|---|---|
0.54762 | 0.22584 | 0.19496 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.323 | 0.421 | 0.000 |
H2 | -1.258 | 0.975 | 0.000 |
N3 | 0.915 | 1.160 | 0.000 |
C4 | -0.323 | -0.875 | 0.754 |
C5 | -0.323 | -0.875 | -0.754 |
H6 | 0.966 | 1.755 | 0.819 |
H7 | 0.966 | 1.755 | -0.819 |
H8 | -1.230 | -1.172 | 1.262 |
H9 | -1.230 | -1.172 | -1.262 |
H10 | 0.603 | -1.142 | 1.241 |
H11 | 0.603 | -1.142 | -1.241 |
C1 | H2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | |
---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0868 | 1.4420 | 1.4993 | 1.4993 | 2.0279 | 2.0279 | 2.2248 | 2.2248 | 2.1999 | 2.1999 | H2 | 1.0868 | 2.1810 | 2.2056 | 2.2056 | 2.4952 | 2.4952 | 2.4899 | 2.4899 | 3.0796 | 3.0796 | N3 | 1.4420 | 2.1810 | 2.4987 | 2.4987 | 1.0137 | 1.0137 | 3.4099 | 3.4099 | 2.6335 | 2.6335 | C4 | 1.4993 | 2.2056 | 2.4987 | 1.5076 | 2.9297 | 3.3247 | 1.0804 | 2.2298 | 1.0801 | 2.2156 | C5 | 1.4993 | 2.2056 | 2.4987 | 1.5076 | 3.3247 | 2.9297 | 2.2298 | 1.0804 | 2.2156 | 1.0801 | H6 | 2.0279 | 2.4952 | 1.0137 | 2.9297 | 3.3247 | 1.6386 | 3.6851 | 4.2089 | 2.9494 | 3.5730 | H7 | 2.0279 | 2.4952 | 1.0137 | 3.3247 | 2.9297 | 1.6386 | 4.2089 | 3.6851 | 3.5730 | 2.9494 | H8 | 2.2248 | 2.4899 | 3.4099 | 1.0804 | 2.2298 | 3.6851 | 4.2089 | 2.5237 | 1.8331 | 3.1023 | H9 | 2.2248 | 2.4899 | 3.4099 | 2.2298 | 1.0804 | 4.2089 | 3.6851 | 2.5237 | 3.1023 | 1.8331 | H10 | 2.1999 | 3.0796 | 2.6335 | 1.0801 | 2.2156 | 2.9494 | 3.5730 | 1.8331 | 3.1023 | 2.4822 | H11 | 2.1999 | 3.0796 | 2.6335 | 2.2156 | 1.0801 | 3.5730 | 2.9494 | 3.1023 | 1.8331 | 2.4822 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H6 | 110.119 | C1 | N3 | H7 | 110.119 | |
C1 | C4 | C5 | 59.816 | C1 | C4 | H8 | 118.269 | |
C1 | C4 | H10 | 116.103 | C1 | C5 | C4 | 59.816 | |
C1 | C5 | H9 | 118.269 | C1 | C5 | H11 | 116.103 | |
H2 | C1 | N3 | 118.516 | H2 | C1 | C4 | 116.137 | |
H2 | C1 | C5 | 116.137 | N3 | C1 | C4 | 116.308 | |
N3 | C1 | C5 | 116.308 | C4 | C1 | C5 | 60.368 | |
C4 | C5 | H9 | 118.048 | C4 | C5 | H11 | 116.816 | |
C5 | C4 | H8 | 118.048 | C5 | C4 | H10 | 116.816 | |
H6 | N3 | H7 | 107.842 | H8 | C4 | H10 | 116.083 | |
H9 | C5 | H11 | 116.083 |