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 | -188.725847 |
Energy at 298.15K | -188.733198 |
HF Energy | -188.061558 |
Nuclear repulsion energy | 121.631882 |
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 | 3184 | 3017 | 1.90 | |||
2 | A1 | 3056 | 2895 | 14.40 | |||
3 | A1 | 1680 | 1591 | 8.82 | |||
4 | A1 | 1476 | 1398 | 0.21 | |||
5 | A1 | 1411 | 1337 | 11.39 | |||
6 | A1 | 1102 | 1044 | 2.54 | |||
7 | A1 | 904 | 856 | 0.45 | |||
8 | A1 | 378 | 358 | 0.64 | |||
9 | A2 | 3137 | 2972 | 0.00 | |||
10 | A2 | 1488 | 1410 | 0.00 | |||
11 | A2 | 1083 | 1026 | 0.00 | |||
12 | A2 | 466 | 441 | 0.00 | |||
13 | A2 | 26 | 25 | 0.00 | |||
14 | B1 | 3136 | 2971 | 36.07 | |||
15 | B1 | 1510 | 1430 | 17.27 | |||
16 | B1 | 947 | 897 | 3.82 | |||
17 | B1 | 218 | 206 | 0.34 | |||
18 | B2 | 3183 | 3015 | 32.53 | |||
19 | B2 | 3053 | 2892 | 4.57 | |||
20 | B2 | 1465 | 1388 | 9.22 | |||
21 | B2 | 1391 | 1317 | 4.53 | |||
22 | B2 | 1185 | 1123 | 20.84 | |||
23 | B2 | 992 | 939 | 9.53 | |||
24 | B2 | 624 | 591 | 0.32 |
A | B | C |
---|---|---|
0.53478 | 0.22516 | 0.16874 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.625 | -0.790 |
N2 | 0.000 | -0.625 | -0.790 |
C3 | 0.000 | 1.352 | 0.507 |
C4 | 0.000 | -1.352 | 0.507 |
H5 | 0.000 | 2.428 | 0.279 |
H6 | 0.000 | -2.428 | 0.279 |
H7 | -0.897 | 1.107 | 1.105 |
H8 | 0.897 | 1.107 | 1.105 |
H9 | 0.897 | -1.107 | 1.105 |
H10 | -0.897 | -1.107 | 1.105 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.2493 | 1.4864 | 2.3638 | 2.0964 | 3.2345 | 2.1509 | 2.1509 | 2.7188 | 2.7188 | N2 | 1.2493 | 2.3638 | 1.4864 | 3.2345 | 2.0964 | 2.7188 | 2.7188 | 2.1509 | 2.1509 | C3 | 1.4864 | 2.3638 | 2.7042 | 1.0999 | 3.7871 | 1.1057 | 1.1057 | 2.6850 | 2.6850 | C4 | 2.3638 | 1.4864 | 2.7042 | 3.7871 | 1.0999 | 2.6850 | 2.6850 | 1.1057 | 1.1057 | H5 | 2.0964 | 3.2345 | 1.0999 | 3.7871 | 4.8564 | 1.7978 | 1.7978 | 3.7394 | 3.7394 | H6 | 3.2345 | 2.0964 | 3.7871 | 1.0999 | 4.8564 | 3.7394 | 3.7394 | 1.7978 | 1.7978 | H7 | 2.1509 | 2.7188 | 1.1057 | 2.6850 | 1.7978 | 3.7394 | 1.7938 | 2.8494 | 2.2138 | H8 | 2.1509 | 2.7188 | 1.1057 | 2.6850 | 1.7978 | 3.7394 | 1.7938 | 2.2138 | 2.8494 | H9 | 2.7188 | 2.1509 | 2.6850 | 1.1057 | 3.7394 | 1.7978 | 2.8494 | 2.2138 | 1.7938 | H10 | 2.7188 | 2.1509 | 2.6850 | 1.1057 | 3.7394 | 1.7978 | 2.2138 | 2.8494 | 1.7938 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 119.301 | N1 | C3 | H5 | 107.366 | |
N1 | C3 | H7 | 111.308 | N1 | C3 | H8 | 111.308 | |
N2 | N1 | C3 | 119.301 | N2 | C4 | H6 | 107.366 | |
N2 | C4 | H9 | 111.308 | N2 | C4 | H10 | 111.308 | |
H5 | C3 | H7 | 109.198 | H5 | C3 | H8 | 109.198 | |
H6 | C4 | H9 | 109.198 | H6 | C4 | H10 | 109.198 | |
H7 | C3 | H8 | 108.423 | H9 | C4 | H10 | 108.423 |