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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -35.193775 |
Energy at 298.15K | -35.198153 |
HF Energy | -34.520459 |
Nuclear repulsion energy | 73.364450 |
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 | 3234 | 3082 | 4.95 | |||
2 | A | 3198 | 3047 | 12.93 | |||
3 | A | 3182 | 3032 | 2.54 | |||
4 | A | 3068 | 2923 | 12.48 | |||
5 | A | 2125 | 2024 | 0.63 | |||
6 | A | 1672 | 1593 | 2.15 | |||
7 | A | 1522 | 1450 | 13.87 | |||
8 | A | 1455 | 1386 | 5.99 | |||
9 | A | 1402 | 1336 | 1.77 | |||
10 | A | 1264 | 1204 | 0.36 | |||
11 | A | 1132 | 1078 | 0.37 | |||
12 | A | 966 | 920 | 11.64 | |||
13 | A | 901 | 858 | 1.25 | |||
14 | A | 648 | 617 | 1.00 | |||
15 | A | 382 | 364 | 0.04 | |||
16 | A | 155 | 148 | 3.83 | |||
17 | A | 3150 | 3001 | 13.39 | |||
18 | A | 1516 | 1444 | 9.87 | |||
19 | A | 1073 | 1022 | 3.16 | |||
20 | A | 936 | 892 | 0.00 | |||
21 | A | 733 | 699 | 47.20 | |||
22 | A | 482 | 460 | 3.19 | |||
23 | A | 259 | 247 | 1.89 | |||
24 | A | 127 | 121 | 0.11 |
A | B | C |
---|---|---|
0.38644 | 0.11490 | 0.09005 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.263 | 0.331 | 0.000 |
N2 | -2.302 | -0.248 | 0.000 |
C3 | 0.000 | 1.039 | 0.000 |
H4 | -0.051 | 2.124 | 0.000 |
C5 | 1.189 | 0.386 | 0.000 |
H6 | 2.090 | 1.000 | 0.000 |
C7 | 1.369 | -1.110 | 0.000 |
H8 | 0.408 | -1.629 | 0.000 |
H9 | 1.940 | -1.420 | 0.883 |
H10 | 1.940 | -1.420 | -0.883 |
C1 | N2 | C3 | H4 | C5 | H6 | C7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1892 | 1.4475 | 2.1645 | 2.4517 | 3.4182 | 3.0004 | 2.5754 | 3.7551 | 3.7551 | N2 | 1.1892 | 2.6367 | 3.2698 | 3.5472 | 4.5649 | 3.7709 | 3.0416 | 4.4883 | 4.4883 | C3 | 1.4475 | 2.6367 | 1.0868 | 1.3560 | 2.0900 | 2.5480 | 2.6992 | 3.2541 | 3.2541 | H4 | 2.1645 | 3.2698 | 1.0868 | 2.1350 | 2.4182 | 3.5325 | 3.7817 | 4.1601 | 4.1601 | C5 | 2.4517 | 3.5472 | 1.3560 | 2.1350 | 1.0901 | 1.5069 | 2.1613 | 2.1462 | 2.1462 | H6 | 3.4182 | 4.5649 | 2.0900 | 2.4182 | 1.0901 | 2.2291 | 3.1207 | 2.5800 | 2.5800 | C7 | 3.0004 | 3.7709 | 2.5480 | 3.5325 | 1.5069 | 2.2291 | 1.0926 | 1.0960 | 1.0960 | H8 | 2.5754 | 3.0416 | 2.6992 | 3.7817 | 2.1613 | 3.1207 | 1.0926 | 1.7804 | 1.7804 | H9 | 3.7551 | 4.4883 | 3.2541 | 4.1601 | 2.1462 | 2.5800 | 1.0960 | 1.7804 | 1.7658 | H10 | 3.7551 | 4.4883 | 3.2541 | 4.1601 | 2.1462 | 2.5800 | 1.0960 | 1.7804 | 1.7658 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H4 | 116.597 | C1 | C3 | C5 | 121.942 | |
N2 | C1 | C3 | 179.817 | C3 | C5 | H6 | 116.978 | |
C3 | C5 | C7 | 125.663 | H4 | C3 | C5 | 121.461 | |
C5 | C7 | H8 | 111.494 | C5 | C7 | H9 | 110.082 | |
C5 | C7 | H10 | 110.082 | H6 | C5 | C7 | 117.359 | |
H8 | C7 | H9 | 108.876 | H8 | C7 | H10 | 108.876 | |
H9 | C7 | H10 | 107.326 |
Electronic state