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 | -225.769532 |
Energy at 298.15K | -225.775403 |
HF Energy | -224.861968 |
Nuclear repulsion energy | 160.114625 |
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' | 3243 | 3100 | ||||
2 | A' | 3218 | 3077 | ||||
3 | A' | 3067 | 2932 | ||||
4 | A' | 1631 | 1559 | ||||
5 | A' | 1539 | 1472 | ||||
6 | A' | 1432 | 1369 | ||||
7 | A' | 1340 | 1281 | ||||
8 | A' | 1322 | 1264 | ||||
9 | A' | 1290 | 1233 | ||||
10 | A' | 1028 | 983 | ||||
11 | A' | 995 | 951 | ||||
12 | A' | 945 | 903 | ||||
13 | A' | 879 | 840 | ||||
14 | A' | 872 | 834 | ||||
15 | A" | 3112 | 2975 | ||||
16 | A" | 1154 | 1104 | ||||
17 | A" | 1003 | 958 | ||||
18 | A" | 921 | 880 | ||||
19 | A" | 746 | 713 | ||||
20 | A" | 545 | 521 | ||||
21 | A" | 342 | 327 |
A | B | C |
---|---|---|
0.31869 | 0.29043 | 0.15641 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.206 | 0.356 | 0.000 |
C2 | 0.000 | 1.139 | 0.000 |
N3 | 1.122 | 0.510 | 0.000 |
C4 | 0.737 | -0.905 | 0.000 |
C5 | -0.767 | -0.859 | 0.000 |
H6 | -0.077 | 2.219 | 0.000 |
H7 | 1.140 | -1.407 | 0.885 |
H8 | 1.140 | -1.407 | -0.885 |
H9 | -1.432 | -1.715 | 0.000 |
N1 | C2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.4385 | 2.3335 | 2.3164 | 1.2919 | 2.1787 | 3.0652 | 3.0652 | 2.0830 | C2 | 1.4385 | 1.2867 | 2.1734 | 2.1407 | 1.0819 | 2.9267 | 2.9267 | 3.1934 | N3 | 2.3335 | 1.2867 | 1.4665 | 2.3328 | 2.0874 | 2.1110 | 2.1110 | 3.3868 | C4 | 2.3164 | 2.1734 | 1.4665 | 1.5043 | 3.2280 | 1.0945 | 1.0945 | 2.3146 | C5 | 1.2919 | 2.1407 | 2.3328 | 1.5043 | 3.1542 | 2.1726 | 2.1726 | 1.0837 | H6 | 2.1787 | 1.0819 | 2.0874 | 3.2280 | 3.1542 | 3.9251 | 3.9251 | 4.1605 | H7 | 3.0652 | 2.9267 | 2.1110 | 1.0945 | 2.1726 | 3.9251 | 1.7708 | 2.7373 | H8 | 3.0652 | 2.9267 | 2.1110 | 1.0945 | 2.1726 | 3.9251 | 1.7708 | 2.7373 | H9 | 2.0830 | 3.1934 | 3.3868 | 2.3146 | 1.0837 | 4.1605 | 2.7373 | 2.7373 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N3 | 117.688 | N1 | C2 | H6 | 118.951 | |
N1 | C5 | C4 | 111.644 | N1 | C5 | H9 | 122.281 | |
C2 | N1 | C5 | 103.123 | C2 | N3 | C4 | 104.069 | |
N3 | C2 | H6 | 123.361 | N3 | C4 | C5 | 103.476 | |
N3 | C4 | H7 | 110.186 | N3 | C4 | H8 | 110.186 | |
C4 | C5 | H9 | 126.075 | C5 | C4 | H7 | 112.484 | |
C5 | C4 | H8 | 112.484 | H7 | C4 | H8 | 107.988 |