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 | -38.481620 |
Energy at 298.15K | -38.487419 |
HF Energy | -37.990956 |
Nuclear repulsion energy | 80.810169 |
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' | 3227 | 3149 | 8.25 | |||
2 | A' | 3191 | 3115 | 7.95 | |||
3 | A' | 3019 | 2947 | 2.33 | |||
4 | A' | 1479 | 1444 | 11.37 | |||
5 | A' | 1458 | 1423 | 18.93 | |||
6 | A' | 1397 | 1363 | 3.44 | |||
7 | A' | 1284 | 1253 | 11.55 | |||
8 | A' | 1272 | 1241 | 5.93 | |||
9 | A' | 1263 | 1233 | 12.05 | |||
10 | A' | 960 | 937 | 36.82 | |||
11 | A' | 931 | 908 | 6.06 | |||
12 | A' | 908 | 887 | 1.10 | |||
13 | A' | 825 | 805 | 16.78 | |||
14 | A' | 806 | 787 | 3.92 | |||
15 | A" | 3090 | 3016 | 4.30 | |||
16 | A" | 1118 | 1091 | 0.03 | |||
17 | A" | 1008 | 984 | 22.31 | |||
18 | A" | 876 | 855 | 0.82 | |||
19 | A" | 747 | 729 | 18.67 | |||
20 | A" | 541 | 528 | 19.38 | |||
21 | A" | 358 | 350 | 8.06 |
A | B | C |
---|---|---|
0.29751 | 0.27503 | 0.14696 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.174 | 0.547 | 0.000 |
C2 | 0.785 | -0.894 | 0.000 |
N3 | -0.520 | -1.155 | 0.000 |
C4 | -1.191 | 0.211 | 0.000 |
C5 | 0.000 | 1.189 | 0.000 |
H6 | 1.562 | -1.654 | 0.000 |
H7 | -1.825 | 0.298 | 0.898 |
H8 | -1.825 | 0.298 | -0.898 |
H9 | -0.050 | 2.277 | 0.000 |
N1 | C2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.4926 | 2.4013 | 2.3886 | 1.3376 | 2.2349 | 3.1402 | 3.1402 | 2.1191 | C2 | 1.4926 | 1.3303 | 2.2639 | 2.2256 | 1.0869 | 3.0062 | 3.0062 | 3.2793 | N3 | 2.4013 | 1.3303 | 1.5228 | 2.4011 | 2.1403 | 2.1500 | 2.1500 | 3.4649 | C4 | 2.3886 | 2.2639 | 1.5228 | 1.5410 | 3.3253 | 1.1025 | 1.1025 | 2.3605 | C5 | 1.3376 | 2.2256 | 2.4011 | 1.5410 | 3.2434 | 2.2206 | 2.2206 | 1.0897 | H6 | 2.2349 | 1.0869 | 2.1403 | 3.3253 | 3.2434 | 4.0108 | 4.0108 | 4.2487 | H7 | 3.1402 | 3.0062 | 2.1500 | 1.1025 | 2.2206 | 4.0108 | 1.7957 | 2.8066 | H8 | 3.1402 | 3.0062 | 2.1500 | 1.1025 | 2.2206 | 4.0108 | 1.7957 | 2.8066 | H9 | 2.1191 | 3.2793 | 3.4649 | 2.3605 | 1.0897 | 4.2487 | 2.8066 | 2.8066 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N3 | 116.443 | N1 | C2 | H6 | 119.249 | |
N1 | C5 | C4 | 111.959 | N1 | C5 | H9 | 121.286 | |
C2 | N1 | C5 | 103.561 | C2 | N3 | C4 | 104.831 | |
N3 | C2 | H6 | 124.308 | N3 | C4 | C5 | 103.206 | |
N3 | C4 | H7 | 108.907 | N3 | C4 | H8 | 108.907 | |
C4 | C5 | H9 | 126.756 | C5 | C4 | H7 | 113.247 | |
C5 | C4 | H8 | 113.247 | H7 | C4 | H8 | 109.051 |