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 | -223.357623 |
Energy at 298.15K | |
HF Energy | -222.911332 |
Nuclear repulsion energy | 151.529959 |
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 | 3337 | 3187 | 0.04 | |||
2 | A1 | 3306 | 3156 | 9.94 | |||
3 | A1 | 1496 | 1428 | 102.06 | |||
4 | A1 | 1352 | 1291 | 27.39 | |||
5 | A1 | 1076 | 1027 | 58.98 | |||
6 | A1 | 967 | 924 | 25.31 | |||
7 | A1 | 890 | 850 | 18.13 | |||
8 | A2 | 1056 | 1008 | 0.00 | |||
9 | A2 | 655 | 625 | 0.00 | |||
10 | B1 | 954 | 911 | 23.69 | |||
11 | B1 | 866 | 827 | 2.90 | |||
12 | B1 | 553 | 528 | 52.46 | |||
13 | B2 | 3287 | 3139 | 1.05 | |||
14 | B2 | 1565 | 1494 | 9.95 | |||
15 | B2 | 1319 | 1260 | 1.15 | |||
16 | B2 | 1215 | 1161 | 29.03 | |||
17 | B2 | 988 | 943 | 50.83 | |||
18 | B2 | 907i | 866i | 4.22 |
A | B | C |
---|---|---|
0.34728 | 0.30078 | 0.16118 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.132 |
N2 | 0.000 | 1.185 | 0.360 |
N3 | 0.000 | -1.185 | 0.360 |
C4 | 0.000 | 0.733 | -0.879 |
C5 | 0.000 | -0.733 | -0.879 |
H6 | 0.000 | 0.000 | 2.208 |
H7 | 0.000 | 1.383 | -1.740 |
H8 | 0.000 | -1.383 | -1.740 |
C1 | N2 | N3 | C4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.4140 | 1.4140 | 2.1402 | 2.1402 | 1.0762 | 3.1877 | 3.1877 | N2 | 1.4140 | 2.3694 | 1.3189 | 2.2829 | 2.1953 | 2.1095 | 3.3172 | N3 | 1.4140 | 2.3694 | 2.2829 | 1.3189 | 2.1953 | 3.3172 | 2.1095 | C4 | 2.1402 | 1.3189 | 2.2829 | 1.4653 | 3.1729 | 1.0791 | 2.2842 | C5 | 2.1402 | 2.2829 | 1.3189 | 1.4653 | 3.1729 | 2.2842 | 1.0791 | H6 | 1.0762 | 2.1953 | 2.1953 | 3.1729 | 3.1729 | 4.1835 | 4.1835 | H7 | 3.1877 | 2.1095 | 3.3172 | 1.0791 | 2.2842 | 4.1835 | 2.7661 | H8 | 3.1877 | 3.3172 | 2.1095 | 2.2842 | 1.0791 | 4.1835 | 2.7661 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | C4 | 103.043 | C1 | N3 | C5 | 103.043 | |
N2 | C1 | N3 | 113.826 | N2 | C1 | H6 | 123.087 | |
N2 | C4 | C5 | 110.044 | N2 | C4 | H7 | 122.893 | |
N3 | C1 | H6 | 123.087 | N3 | C5 | C4 | 110.044 | |
N3 | C5 | H8 | 122.893 | C4 | C5 | H8 | 127.063 | |
C5 | C4 | H7 | 127.063 |