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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -188.807253 |
Energy at 298.15K | |
HF Energy | -188.122126 |
Nuclear repulsion energy | 116.511813 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3597 | 3597 | 1.67 | |||
2 | A | 3500 | 3500 | 0.00 | |||
3 | A | 3170 | 3170 | 0.07 | |||
4 | A | 1765 | 1765 | 0.10 | |||
5 | A | 1642 | 1642 | 19.51 | |||
6 | A | 1333 | 1333 | 0.45 | |||
7 | A | 1283 | 1283 | 0.10 | |||
8 | A | 1040 | 1040 | 0.54 | |||
9 | A | 937 | 937 | 65.19 | |||
10 | A | 829 | 829 | 96.21 | |||
11 | A | 546 | 546 | 1.14 | |||
12 | A | 303 | 303 | 1.67 | |||
13 | A | 242 | 242 | 14.42 | |||
14 | B | 3597 | 3597 | 4.22 | |||
15 | B | 3499 | 3499 | 1.95 | |||
16 | B | 3171 | 3171 | 40.00 | |||
17 | B | 1650 | 1650 | 43.37 | |||
18 | B | 1392 | 1392 | 8.93 | |||
19 | B | 1171 | 1171 | 90.90 | |||
20 | B | 1130 | 1130 | 0.37 | |||
21 | B | 823 | 823 | 189.15 | |||
22 | B | 762 | 762 | 137.72 | |||
23 | B | 329 | 329 | 24.84 | |||
24 | B | 240 | 240 | 91.72 |
A | B | C |
---|---|---|
1.40119 | 0.13034 | 0.12117 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.319 | 0.595 | 0.031 |
C2 | -0.319 | -0.595 | 0.031 |
N3 | -0.319 | 1.868 | -0.111 |
N4 | 0.319 | -1.868 | -0.111 |
H5 | 1.415 | 0.639 | 0.033 |
H6 | -1.415 | -0.639 | 0.033 |
H7 | -1.334 | 1.783 | -0.060 |
H8 | 1.334 | -1.783 | -0.060 |
H9 | -0.021 | 2.517 | 0.617 |
H10 | 0.021 | -2.517 | 0.617 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3506 | 1.4309 | 2.4670 | 1.0966 | 2.1285 | 2.0375 | 2.5869 | 2.0378 | 3.1807 | C2 | 1.3506 | 2.4670 | 1.4309 | 2.1285 | 1.0966 | 2.5869 | 2.0375 | 3.1807 | 2.0378 | N3 | 1.4309 | 2.4670 | 3.7898 | 2.1299 | 2.7399 | 1.0196 | 4.0078 | 1.0195 | 4.4577 | N4 | 2.4670 | 1.4309 | 3.7898 | 2.7399 | 2.1299 | 4.0078 | 1.0196 | 4.4577 | 1.0195 | H5 | 1.0966 | 2.1285 | 2.1299 | 2.7399 | 3.1052 | 2.9786 | 2.4252 | 2.4350 | 3.4993 | H6 | 2.1285 | 1.0966 | 2.7399 | 2.1299 | 3.1052 | 2.4252 | 2.9786 | 3.4993 | 2.4350 | H7 | 2.0375 | 2.5869 | 1.0196 | 4.0078 | 2.9786 | 2.4252 | 4.4532 | 1.6493 | 4.5587 | H8 | 2.5869 | 2.0375 | 4.0078 | 1.0196 | 2.4252 | 2.9786 | 4.4532 | 4.5587 | 1.6493 | H9 | 2.0378 | 3.1807 | 1.0195 | 4.4577 | 2.4350 | 3.4993 | 1.6493 | 4.5587 | 5.0340 | H10 | 3.1807 | 2.0378 | 4.4577 | 1.0195 | 3.4993 | 2.4350 | 4.5587 | 1.6493 | 5.0340 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 124.961 | C1 | C2 | H6 | 120.517 | |
C1 | N3 | H7 | 111.399 | C1 | N3 | H9 | 111.434 | |
C2 | C1 | N3 | 124.961 | C2 | C1 | H5 | 120.517 | |
C2 | N4 | H8 | 111.399 | C2 | N4 | H10 | 111.434 | |
N3 | C1 | H5 | 114.209 | N4 | C2 | H6 | 114.209 | |
H7 | N3 | H9 | 107.964 | H8 | N4 | H10 | 107.964 |