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 | 2B1 |
hartrees | |
---|---|
Energy at 0K | -224.854247 |
Energy at 298.15K | -224.858812 |
HF Energy | -224.247249 |
Nuclear repulsion energy | 154.327339 |
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 | 3358 | 3107 | 2.06 | |||
2 | A1 | 3343 | 3093 | 17.91 | |||
3 | A1 | 1554 | 1437 | 33.93 | |||
4 | A1 | 1390 | 1286 | 76.05 | |||
5 | A1 | 1225 | 1133 | 36.04 | |||
6 | A1 | 1053 | 974 | 3.39 | |||
7 | A1 | 967 | 894 | 3.65 | |||
8 | A2 | 953 | 882 | 0.00 | |||
9 | A2 | 600 | 555 | 0.00 | |||
10 | B1 | 922 | 853 | 0.92 | |||
11 | B1 | 846 | 783 | 21.22 | |||
12 | B1 | 569 | 527 | 39.61 | |||
13 | B2 | 3328 | 3079 | 0.50 | |||
14 | B2 | 1647 | 1524 | 33.95 | |||
15 | B2 | 1351 | 1250 | 0.09 | |||
16 | B2 | 1234 | 1142 | 23.24 | |||
17 | B2 | 1045 | 967 | 50.33 | |||
18 | B2 | 725 | 670 | 0.02 |
A | B | C |
---|---|---|
0.36205 | 0.31097 | 0.16729 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.087 |
N2 | 0.000 | 1.156 | 0.367 |
N3 | 0.000 | -1.156 | 0.367 |
C4 | 0.000 | 0.732 | -0.866 |
C5 | 0.000 | -0.732 | -0.866 |
H6 | 0.000 | 0.000 | 2.163 |
H7 | 0.000 | 1.396 | -1.716 |
H8 | 0.000 | -1.396 | -1.716 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3615 | 1.3615 | 2.0853 | 2.0853 | 1.0767 | 3.1306 | 3.1306 | N2 | 1.3615 | 2.3117 | 1.3037 | 2.2550 | 2.1360 | 2.0964 | 3.2937 | N3 | 1.3615 | 2.3117 | 2.2550 | 1.3037 | 2.1360 | 3.2937 | 2.0964 | C4 | 2.0853 | 1.3037 | 2.2550 | 1.4643 | 3.1164 | 1.0781 | 2.2914 | C5 | 2.0853 | 2.2550 | 1.3037 | 1.4643 | 3.1164 | 2.2914 | 1.0781 | H6 | 1.0767 | 2.1360 | 2.1360 | 3.1164 | 3.1164 | 4.1223 | 4.1223 | H7 | 3.1306 | 2.0964 | 3.2937 | 1.0781 | 2.2914 | 4.1223 | 2.7917 | H8 | 3.1306 | 3.2937 | 2.0964 | 2.2914 | 1.0781 | 4.1223 | 2.7917 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 102.938 | C1 | N3 | C5 | 102.938 | |
N2 | C1 | N3 | 116.195 | N2 | C1 | H6 | 121.903 | |
N2 | C4 | C5 | 108.965 | N2 | C4 | H7 | 123.040 | |
N3 | C1 | H6 | 121.903 | N3 | C5 | C4 | 108.965 | |
N3 | C5 | H8 | 123.040 | C4 | C5 | H8 | 127.995 | |
C5 | C4 | H7 | 127.995 |