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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -222.855215 |
Energy at 298.15K | -222.860858 |
HF Energy | -222.755918 |
Nuclear repulsion energy | 163.282126 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3518 | 3518 | 11.71 | |||
2 | A1 | 3365 | 3365 | 22.47 | |||
3 | A1 | 1776 | 1776 | 11.09 | |||
4 | A1 | 1557 | 1557 | 9.93 | |||
5 | A1 | 1418 | 1418 | 2.62 | |||
6 | A1 | 1334 | 1334 | 7.20 | |||
7 | A1 | 1064 | 1064 | 1.74 | |||
8 | A1 | 938 | 938 | 8.98 | |||
9 | A2 | 1198 | 1198 | 0.00 | |||
10 | A2 | 881 | 881 | 0.00 | |||
11 | A2 | 549 | 549 | 0.00 | |||
12 | B1 | 3472 | 3472 | 12.32 | |||
13 | B1 | 1064 | 1064 | 4.90 | |||
14 | B1 | 813 | 813 | 4.10 | |||
15 | B1 | 274 | 274 | 32.54 | |||
16 | B2 | 3501 | 3501 | 0.47 | |||
17 | B2 | 1821 | 1821 | 1.38 | |||
18 | B2 | 1410 | 1410 | 5.99 | |||
19 | B2 | 1281 | 1281 | 10.43 | |||
20 | B2 | 1095 | 1095 | 9.29 | |||
21 | B2 | 962 | 962 | 59.32 |
A | B | C |
---|---|---|
0.35587 | 0.28544 | 0.16359 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.255 |
N2 | 0.000 | 1.000 | 0.282 |
N3 | 0.000 | -1.000 | 0.282 |
C4 | 0.000 | 0.740 | -0.976 |
C5 | 0.000 | -0.740 | -0.976 |
H6 | -0.916 | 0.000 | 1.880 |
H7 | 0.916 | 0.000 | 1.880 |
H8 | 0.000 | 1.505 | -1.764 |
H9 | 0.000 | -1.505 | -1.764 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | H9 | |
---|---|---|---|---|---|---|---|---|---|
C1 | 1.3946 | 1.3946 | 2.3500 | 2.3500 | 1.1089 | 1.1089 | 3.3728 | 3.3728 | N2 | 1.3946 | 1.9992 | 1.2846 | 2.1466 | 2.0953 | 2.0953 | 2.1075 | 3.2338 | N3 | 1.3946 | 1.9992 | 2.1466 | 1.2846 | 2.0953 | 2.0953 | 3.2338 | 2.1075 | C4 | 2.3500 | 1.2846 | 2.1466 | 1.4794 | 3.0887 | 3.0887 | 1.0983 | 2.3786 | C5 | 2.3500 | 2.1466 | 1.2846 | 1.4794 | 3.0887 | 3.0887 | 2.3786 | 1.0983 | H6 | 1.1089 | 2.0953 | 2.0953 | 3.0887 | 3.0887 | 1.8319 | 4.0470 | 4.0470 | H7 | 1.1089 | 2.0953 | 2.0953 | 3.0887 | 3.0887 | 1.8319 | 4.0470 | 4.0470 | H8 | 3.3728 | 2.1075 | 3.2338 | 1.0983 | 2.3786 | 4.0470 | 4.0470 | 3.0091 | H9 | 3.3728 | 3.2338 | 2.1075 | 2.3786 | 1.0983 | 4.0470 | 4.0470 | 3.0091 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 122.538 | C1 | N3 | C5 | 122.538 | |
N2 | C1 | N3 | 91.576 | N2 | C1 | H6 | 113.142 | |
N2 | C1 | H7 | 113.142 | N2 | C4 | C5 | 101.674 | |
N2 | C4 | H8 | 124.183 | N3 | C1 | H6 | 113.142 | |
N3 | C1 | H7 | 113.142 | N3 | C5 | C4 | 101.674 | |
N3 | C5 | H9 | 124.183 | C4 | C5 | H9 | 134.142 | |
C5 | C4 | H8 | 134.142 | H6 | C1 | H7 | 111.390 |