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 | -225.541173 |
Energy at 298.15K | -225.547092 |
HF Energy | -224.811393 |
Nuclear repulsion energy | 162.989393 |
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' | 3673 | 3461 | 71.73 | |||
2 | A' | 3336 | 3143 | 0.93 | |||
3 | A' | 3312 | 3121 | 0.93 | |||
4 | A' | 3308 | 3117 | 4.14 | |||
5 | A' | 1570 | 1480 | 8.69 | |||
6 | A' | 1538 | 1449 | 19.03 | |||
7 | A' | 1496 | 1410 | 20.11 | |||
8 | A' | 1402 | 1321 | 11.25 | |||
9 | A' | 1303 | 1228 | 0.92 | |||
10 | A' | 1202 | 1133 | 3.39 | |||
11 | A' | 1180 | 1111 | 2.81 | |||
12 | A' | 1130 | 1065 | 23.86 | |||
13 | A' | 1107 | 1043 | 26.74 | |||
14 | A' | 946 | 891 | 1.93 | |||
15 | A' | 906 | 854 | 7.44 | |||
16 | A" | 819 | 772 | 20.49 | |||
17 | A" | 772 | 727 | 42.07 | |||
18 | A" | 693 | 653 | 11.96 | |||
19 | A" | 686 | 647 | 1.78 | |||
20 | A" | 641 | 604 | 37.24 | |||
21 | A" | 527 | 496 | 87.30 |
A | B | C |
---|---|---|
0.32585 | 0.31157 | 0.15928 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 1.103 | 0.000 |
C2 | -1.091 | 0.284 | 0.000 |
C3 | 1.119 | 0.306 | 0.000 |
N4 | -0.740 | -0.993 | 0.000 |
C5 | 0.635 | -0.983 | 0.000 |
H6 | -0.010 | 2.115 | 0.000 |
H7 | -2.103 | 0.663 | 0.000 |
H8 | 2.118 | 0.714 | 0.000 |
H9 | 1.202 | -1.904 | 0.000 |
N1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
N1 | 1.3645 | 1.3742 | 2.2233 | 2.1807 | 1.0119 | 2.1490 | 2.1539 | 3.2383 | C2 | 1.3645 | 2.2096 | 1.3236 | 2.1404 | 2.1267 | 1.0816 | 3.2377 | 3.1684 | C3 | 1.3742 | 2.2096 | 2.2678 | 1.3763 | 2.1331 | 3.2420 | 1.0796 | 2.2107 | N4 | 2.2233 | 1.3236 | 2.2678 | 1.3753 | 3.1929 | 2.1449 | 3.3294 | 2.1450 | C5 | 2.1807 | 2.1404 | 1.3763 | 1.3753 | 3.1646 | 3.1950 | 2.2536 | 1.0813 | H6 | 1.0119 | 2.1267 | 2.1331 | 3.1929 | 3.1646 | 2.5476 | 2.5487 | 4.1977 | H7 | 2.1490 | 1.0816 | 3.2420 | 2.1449 | 3.1950 | 2.5476 | 4.2221 | 4.1848 | H8 | 2.1539 | 3.2377 | 1.0796 | 3.3294 | 2.2536 | 2.5487 | 4.2221 | 2.7732 | H9 | 3.2383 | 3.1684 | 2.2107 | 2.1450 | 1.0813 | 4.1977 | 4.1848 | 2.7732 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N4 | 111.588 | N1 | C2 | H7 | 122.516 | |
N1 | C3 | C5 | 104.910 | N1 | C3 | H8 | 122.296 | |
C2 | N1 | C3 | 107.571 | C2 | N1 | H6 | 126.353 | |
C2 | N4 | C5 | 104.926 | C3 | N1 | H6 | 126.076 | |
C3 | C5 | N4 | 111.006 | C3 | C5 | H9 | 127.801 | |
N4 | C2 | H7 | 125.896 | N4 | C5 | H9 | 121.194 | |
C5 | C3 | H8 | 132.794 |
Electronic state