Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -255.855896 |
Energy at 298.15K | -255.861182 |
HF Energy | -255.250578 |
Nuclear repulsion energy | 158.674042 |
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' | 3564 | 3456 | ||||
2 | A' | 3280 | 3181 | ||||
3 | A' | 1395 | 1353 | ||||
4 | A' | 1329 | 1289 | ||||
5 | A' | 1176 | 1140 | ||||
6 | A' | 1099 | 1066 | ||||
7 | A' | 970 | 941 | ||||
8 | A' | 963 | 934 | ||||
9 | A' | 886 | 860 | ||||
10 | A' | 807 | 783 | ||||
11 | A' | 686 | 665 | ||||
12 | A" | 875 | 849 | ||||
13 | A" | 657 | 637 | ||||
14 | A" | 650 | 630 | ||||
15 | A" | 565 | 548 |
A | B | C |
---|---|---|
0.31978 | 0.30935 | 0.15724 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.090 | 0.268 | 0.000 |
N2 | 0.000 | 1.107 | 0.000 |
N3 | -1.199 | 0.296 | 0.000 |
N4 | -0.760 | -0.997 | 0.000 |
N5 | 0.732 | -1.028 | 0.000 |
H6 | 2.111 | 0.621 | 0.000 |
H7 | -0.064 | 2.121 | 0.000 |
C1 | N2 | N3 | N4 | N5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.3760 | 2.2897 | 2.2411 | 1.3440 | 1.0800 | 2.1835 | N2 | 1.3760 | 1.4476 | 2.2368 | 2.2570 | 2.1662 | 1.0160 | N3 | 2.2897 | 1.4476 | 1.3654 | 2.3418 | 3.3260 | 2.1490 | N4 | 2.2411 | 2.2368 | 1.3654 | 1.4928 | 3.2953 | 3.1944 | N5 | 1.3440 | 2.2570 | 2.3418 | 1.4928 | 2.1490 | 3.2480 | H6 | 1.0800 | 2.1662 | 3.3260 | 3.2953 | 2.1490 | 2.6422 | H7 | 2.1835 | 1.0160 | 2.1490 | 3.1944 | 3.2480 | 2.6422 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 108.342 | C1 | N2 | H7 | 131.207 | |
C1 | N5 | N4 | 104.248 | N2 | C1 | N5 | 112.149 | |
N2 | C1 | H6 | 123.316 | N2 | N3 | N4 | 105.308 | |
N3 | N2 | H7 | 120.451 | N3 | N4 | N5 | 109.953 | |
N5 | C1 | H6 | 124.535 |