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 | -134.905082 |
Energy at 298.15K | -134.913275 |
HF Energy | -134.292418 |
Nuclear repulsion energy | 84.332157 |
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' | 3560 | 3402 | 0.07 | |||
2 | A' | 3129 | 2990 | 34.55 | |||
3 | A' | 3082 | 2945 | 50.44 | |||
4 | A' | 2981 | 2848 | 123.18 | |||
5 | A' | 1538 | 1470 | 2.03 | |||
6 | A' | 1518 | 1451 | 10.55 | |||
7 | A' | 1485 | 1419 | 0.45 | |||
8 | A' | 1287 | 1230 | 0.37 | |||
9 | A' | 1212 | 1158 | 10.64 | |||
10 | A' | 964 | 921 | 1.91 | |||
11 | A' | 817 | 780 | 103.20 | |||
12 | A' | 389 | 372 | 4.52 | |||
13 | A' | 270 | 258 | 2.23 | |||
14 | A" | 3128 | 2989 | 24.17 | |||
15 | A" | 3083 | 2945 | 20.27 | |||
16 | A" | 2978 | 2845 | 38.49 | |||
17 | A" | 1538 | 1469 | 11.57 | |||
18 | A" | 1507 | 1440 | 3.00 | |||
19 | A" | 1496 | 1430 | 4.58 | |||
20 | A" | 1456 | 1391 | 2.32 | |||
21 | A" | 1197 | 1143 | 28.98 | |||
22 | A" | 1114 | 1064 | 0.15 | |||
23 | A" | 1042 | 995 | 6.63 | |||
24 | A" | 224 | 214 | 0.08 |
A | B | C |
---|---|---|
1.14577 | 0.31456 | 0.27686 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.027 | 0.587 | 0.000 |
H2 | -0.785 | 1.187 | 0.000 |
C3 | 0.027 | -0.223 | 1.205 |
C4 | 0.027 | -0.223 | -1.205 |
H5 | -0.797 | -0.951 | 1.256 |
H6 | -0.797 | -0.951 | -1.256 |
H7 | 0.963 | -0.781 | 1.264 |
H8 | 0.963 | -0.781 | -1.264 |
H9 | -0.030 | 0.421 | 2.083 |
H10 | -0.030 | 0.421 | -2.083 |
N1 | H2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0093 | 1.4524 | 1.4524 | 2.1493 | 2.1493 | 2.0847 | 2.0847 | 2.0902 | 2.0902 | H2 | 1.0093 | 2.0250 | 2.0250 | 2.4794 | 2.4794 | 2.9200 | 2.9200 | 2.3442 | 2.3442 | C3 | 1.4524 | 2.0250 | 2.4110 | 1.1001 | 2.6953 | 1.0913 | 2.6995 | 1.0895 | 3.3511 | C4 | 1.4524 | 2.0250 | 2.4110 | 2.6953 | 1.1001 | 2.6995 | 1.0913 | 3.3511 | 1.0895 | H5 | 2.1493 | 2.4794 | 1.1001 | 2.6953 | 2.5113 | 1.7676 | 3.0781 | 1.7755 | 3.6896 | H6 | 2.1493 | 2.4794 | 2.6953 | 1.1001 | 2.5113 | 3.0781 | 1.7676 | 3.6896 | 1.7755 | H7 | 2.0847 | 2.9200 | 1.0913 | 2.6995 | 1.7676 | 3.0781 | 2.5286 | 1.7605 | 3.6922 | H8 | 2.0847 | 2.9200 | 2.6995 | 1.0913 | 3.0781 | 1.7676 | 2.5286 | 3.6922 | 1.7605 | H9 | 2.0902 | 2.3442 | 1.0895 | 3.3511 | 1.7755 | 3.6896 | 1.7605 | 3.6922 | 4.1655 | H10 | 2.0902 | 2.3442 | 3.3511 | 1.0895 | 3.6896 | 1.7755 | 3.6922 | 1.7605 | 4.1655 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | H5 | 114.003 | N1 | C3 | H7 | 109.263 | |
N1 | C3 | H9 | 109.808 | N1 | C4 | H6 | 114.003 | |
N1 | C4 | H8 | 109.263 | N1 | C4 | H10 | 109.808 | |
H2 | N1 | C3 | 109.368 | H2 | N1 | C4 | 109.368 | |
C3 | N1 | C4 | 112.202 | H5 | C3 | H7 | 107.535 | |
H5 | C3 | H9 | 108.364 | H6 | C4 | H8 | 107.535 | |
H6 | C4 | H10 | 108.364 | H7 | C3 | H9 | 107.661 | |
H8 | C4 | H10 | 107.661 |