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 | -188.937800 |
Energy at 298.15K | |
HF Energy | -188.167682 |
Nuclear repulsion energy | 117.653236 |
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 | 3640 | 3469 | 4.31 | |||
2 | A | 3534 | 3368 | 0.39 | |||
3 | A | 3187 | 3037 | 0.12 | |||
4 | A | 1743 | 1661 | 0.09 | |||
5 | A | 1639 | 1562 | 18.40 | |||
6 | A | 1333 | 1270 | 0.47 | |||
7 | A | 1284 | 1224 | 0.00 | |||
8 | A | 1037 | 988 | 0.38 | |||
9 | A | 934 | 890 | 70.48 | |||
10 | A | 790 | 753 | 117.82 | |||
11 | A | 550 | 525 | 1.81 | |||
12 | A | 321 | 306 | 2.46 | |||
13 | A | 244 | 233 | 15.59 | |||
14 | B | 3640 | 3469 | 16.46 | |||
15 | B | 3533 | 3367 | 7.33 | |||
16 | B | 3189 | 3039 | 35.33 | |||
17 | B | 1648 | 1570 | 50.18 | |||
18 | B | 1388 | 1322 | 9.94 | |||
19 | B | 1187 | 1131 | 112.53 | |||
20 | B | 1123 | 1070 | 0.76 | |||
21 | B | 805 | 768 | 91.76 | |||
22 | B | 734 | 700 | 237.03 | |||
23 | B | 338 | 322 | 34.89 | |||
24 | B | 249 | 237 | 89.89 |
A | B | C |
---|---|---|
1.43457 | 0.13294 | 0.12351 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.316 | 0.591 | 0.036 |
C2 | -0.316 | -0.591 | 0.036 |
N3 | -0.316 | 1.847 | -0.110 |
N4 | 0.316 | -1.847 | -0.110 |
H5 | 1.399 | 0.629 | 0.037 |
H6 | -1.399 | -0.629 | 0.037 |
H7 | -1.324 | 1.776 | -0.063 |
H8 | 1.324 | -1.776 | -0.063 |
H9 | -0.001 | 2.518 | 0.578 |
H10 | 0.001 | -2.518 | 0.578 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3392 | 1.4136 | 2.4418 | 1.0844 | 2.1045 | 2.0254 | 2.5741 | 2.0270 | 3.1708 | C2 | 1.3392 | 2.4418 | 1.4136 | 2.1045 | 1.0844 | 2.5741 | 2.0254 | 3.1708 | 2.0270 | N3 | 1.4136 | 2.4418 | 3.7474 | 2.1084 | 2.7069 | 1.0117 | 3.9767 | 1.0111 | 4.4300 | N4 | 2.4418 | 1.4136 | 3.7474 | 2.7069 | 2.1084 | 3.9767 | 1.0117 | 4.4300 | 1.0111 | H5 | 1.0844 | 2.1045 | 2.1084 | 2.7069 | 3.0686 | 2.9563 | 2.4084 | 2.4128 | 3.4858 | H6 | 2.1045 | 1.0844 | 2.7069 | 2.1084 | 3.0686 | 2.4084 | 2.9563 | 3.4858 | 2.4128 | H7 | 2.0254 | 2.5741 | 1.0117 | 3.9767 | 2.9563 | 2.4084 | 4.4299 | 1.6461 | 4.5390 | H8 | 2.5741 | 2.0254 | 3.9767 | 1.0117 | 2.4084 | 2.9563 | 4.4299 | 4.5390 | 1.6461 | H9 | 2.0270 | 3.1708 | 1.0111 | 4.4300 | 2.4128 | 3.4858 | 1.6461 | 4.5390 | 5.0355 | H10 | 3.1708 | 2.0270 | 4.4300 | 1.0111 | 3.4858 | 2.4128 | 4.5390 | 1.6461 | 5.0355 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 124.984 | C1 | C2 | H6 | 120.167 | |
C1 | N3 | H7 | 112.195 | C1 | N3 | H9 | 112.367 | |
C2 | C1 | N3 | 124.984 | C2 | C1 | H5 | 120.167 | |
C2 | N4 | H8 | 112.195 | C2 | N4 | H10 | 112.367 | |
N3 | C1 | H5 | 114.497 | N4 | C2 | H6 | 114.497 | |
H7 | N3 | H9 | 108.930 | H8 | N4 | H10 | 108.930 |