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 | -188.734981 |
Energy at 298.15K | -188.742434 |
HF Energy | -188.073386 |
Nuclear repulsion energy | 121.680174 |
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 | 3208 | 3109 | 0.21 | |||
2 | A1 | 3050 | 2956 | 14.39 | |||
3 | A1 | 1539 | 1492 | 5.07 | |||
4 | A1 | 1461 | 1416 | 0.45 | |||
5 | A1 | 1386 | 1344 | 15.24 | |||
6 | A1 | 1089 | 1055 | 3.38 | |||
7 | A1 | 897 | 870 | 0.11 | |||
8 | A1 | 382 | 370 | 0.74 | |||
9 | A2 | 3143 | 3046 | 0.00 | |||
10 | A2 | 1478 | 1433 | 0.00 | |||
11 | A2 | 1077 | 1043 | 0.00 | |||
12 | A2 | 461 | 447 | 0.00 | |||
13 | A2 | 68 | 66 | 0.00 | |||
14 | B1 | 3136 | 3040 | 25.37 | |||
15 | B1 | 1506 | 1460 | 23.27 | |||
16 | B1 | 937 | 908 | 6.31 | |||
17 | B1 | 241 | 234 | 0.44 | |||
18 | B2 | 3208 | 3109 | 26.21 | |||
19 | B2 | 3052 | 2958 | 1.42 | |||
20 | B2 | 1453 | 1408 | 12.85 | |||
21 | B2 | 1369 | 1327 | 0.69 | |||
22 | B2 | 1172 | 1136 | 7.80 | |||
23 | B2 | 989 | 959 | 6.78 | |||
24 | B2 | 616 | 597 | 0.11 |
A | B | C |
---|---|---|
0.53443 | 0.22637 | 0.16932 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.633 | -0.791 |
N2 | 0.000 | -0.633 | -0.791 |
C3 | 0.000 | 1.346 | 0.508 |
C4 | 0.000 | -1.346 | 0.508 |
H5 | 0.000 | 2.419 | 0.291 |
H6 | 0.000 | -2.419 | 0.291 |
H7 | -0.895 | 1.090 | 1.099 |
H8 | 0.895 | 1.090 | 1.099 |
H9 | 0.895 | -1.090 | 1.099 |
H10 | -0.895 | -1.090 | 1.099 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2656 | 1.4812 | 2.3664 | 2.0881 | 3.2377 | 2.1401 | 2.1401 | 2.7089 | 2.7089 | N2 | 1.2656 | 2.3664 | 1.4812 | 3.2377 | 2.0881 | 2.7089 | 2.7089 | 2.1401 | 2.1401 | C3 | 1.4812 | 2.3664 | 2.6910 | 1.0949 | 3.7705 | 1.1024 | 1.1024 | 2.6608 | 2.6608 | C4 | 2.3664 | 1.4812 | 2.6910 | 3.7705 | 1.0949 | 2.6608 | 2.6608 | 1.1024 | 1.1024 | H5 | 2.0881 | 3.2377 | 1.0949 | 3.7705 | 4.8376 | 1.7943 | 1.7943 | 3.7097 | 3.7097 | H6 | 3.2377 | 2.0881 | 3.7705 | 1.0949 | 4.8376 | 3.7097 | 3.7097 | 1.7943 | 1.7943 | H7 | 2.1401 | 2.7089 | 1.1024 | 2.6608 | 1.7943 | 3.7097 | 1.7892 | 2.8197 | 2.1793 | H8 | 2.1401 | 2.7089 | 1.1024 | 2.6608 | 1.7943 | 3.7097 | 1.7892 | 2.1793 | 2.8197 | H9 | 2.7089 | 2.1401 | 2.6608 | 1.1024 | 3.7097 | 1.7943 | 2.8197 | 2.1793 | 1.7892 | H10 | 2.7089 | 2.1401 | 2.6608 | 1.1024 | 3.7097 | 1.7943 | 2.1793 | 2.8197 | 1.7892 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 118.762 | N1 | C3 | H5 | 107.349 | |
N1 | C3 | H7 | 111.004 | N1 | C3 | H8 | 111.004 | |
N2 | N1 | C3 | 118.762 | N2 | C4 | H6 | 107.349 | |
N2 | C4 | H9 | 111.004 | N2 | C4 | H10 | 111.004 | |
H5 | C3 | H7 | 109.489 | H5 | C3 | H8 | 109.489 | |
H6 | C4 | H9 | 109.489 | H6 | C4 | H10 | 109.489 | |
H7 | C3 | H8 | 108.486 | H9 | C4 | H10 | 108.486 |