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 | -410.455267 |
Energy at 298.15K | -410.463403 |
HF Energy | -409.471067 |
Nuclear repulsion energy | 415.781615 |
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' | 3830 | 3538 | 127.62 | |||
2 | A' | 3404 | 3144 | 1.49 | |||
3 | A' | 3356 | 3100 | 19.03 | |||
4 | A' | 3342 | 3087 | 12.21 | |||
5 | A' | 1797 | 1660 | 90.45 | |||
6 | A' | 1762 | 1627 | 112.99 | |||
7 | A' | 1672 | 1544 | 39.58 | |||
8 | A' | 1605 | 1482 | 11.31 | |||
9 | A' | 1539 | 1421 | 111.91 | |||
10 | A' | 1523 | 1406 | 16.63 | |||
11 | A' | 1468 | 1356 | 63.86 | |||
12 | A' | 1407 | 1300 | 13.54 | |||
13 | A' | 1382 | 1276 | 7.36 | |||
14 | A' | 1311 | 1211 | 55.50 | |||
15 | A' | 1288 | 1189 | 5.31 | |||
16 | A' | 1212 | 1119 | 7.16 | |||
17 | A' | 1161 | 1072 | 17.78 | |||
18 | A' | 1003 | 926 | 0.79 | |||
19 | A' | 968 | 895 | 15.48 | |||
20 | A' | 856 | 790 | 18.60 | |||
21 | A' | 696 | 643 | 0.32 | |||
22 | A' | 601 | 555 | 3.85 | |||
23 | A' | 467 | 432 | 14.03 | |||
24 | A" | 1076 | 994 | 0.32 | |||
25 | A" | 1011 | 934 | 8.24 | |||
26 | A" | 972 | 897 | 4.86 | |||
27 | A" | 829 | 766 | 12.36 | |||
28 | A" | 702 | 648 | 11.62 | |||
29 | A" | 650 | 600 | 26.89 | |||
30 | A" | 544 | 502 | 137.31 | |||
31 | A" | 446 | 412 | 8.08 | |||
32 | A" | 265 | 245 | 0.16 | |||
33 | A" | 244 | 225 | 5.30 |
A | B | C |
---|---|---|
0.14060 | 0.05935 | 0.04173 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.802 | -1.247 | 0.000 |
C2 | -2.094 | 0.065 | 0.000 |
N3 | -1.268 | 1.088 | 0.000 |
C4 | 0.000 | 0.696 | 0.000 |
C5 | 0.446 | -0.618 | 0.000 |
C6 | -0.535 | -1.598 | 0.000 |
N7 | 1.825 | -0.677 | 0.000 |
C8 | 2.174 | 0.567 | 0.000 |
N9 | 1.124 | 1.455 | 0.000 |
H10 | -3.145 | 0.301 | 0.000 |
H11 | -0.311 | -2.654 | 0.000 |
H12 | 3.197 | 0.895 | 0.000 |
H13 | 1.168 | 2.454 | 0.000 |
N1 | C2 | N3 | C4 | C5 | C6 | N7 | C8 | N9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3445 | 2.3953 | 2.6505 | 2.3346 | 1.3148 | 3.6716 | 4.3708 | 3.9829 | 2.0496 | 2.0500 | 5.4386 | 4.7453 | C2 | 1.3445 | 1.3149 | 2.1874 | 2.6306 | 2.2801 | 3.9889 | 4.2980 | 3.5054 | 1.0770 | 3.2519 | 5.3559 | 4.0430 | N3 | 2.3953 | 1.3149 | 1.3267 | 2.4177 | 2.7842 | 3.5606 | 3.4811 | 2.4193 | 2.0358 | 3.8623 | 4.4687 | 2.7922 | C4 | 2.6505 | 2.1874 | 1.3267 | 1.3878 | 2.3563 | 2.2839 | 2.1781 | 1.3559 | 3.1700 | 3.3651 | 3.2030 | 2.1101 | C5 | 2.3346 | 2.6306 | 2.4177 | 1.3878 | 1.3871 | 1.3801 | 2.0954 | 2.1811 | 3.7070 | 2.1727 | 3.1393 | 3.1554 | C6 | 1.3148 | 2.2801 | 2.7842 | 2.3563 | 1.3871 | 2.5334 | 3.4684 | 3.4751 | 3.2281 | 1.0793 | 4.4881 | 4.3955 | N7 | 3.6716 | 3.9889 | 3.5606 | 2.2839 | 1.3801 | 2.5334 | 1.2922 | 2.2447 | 5.0654 | 2.9108 | 2.0864 | 3.1993 | C8 | 4.3708 | 4.2980 | 3.4811 | 2.1781 | 2.0954 | 3.4684 | 1.2922 | 1.3759 | 5.3262 | 4.0688 | 1.0738 | 2.1387 | N9 | 3.9829 | 3.5054 | 2.4193 | 1.3559 | 2.1811 | 3.4751 | 2.2447 | 1.3759 | 4.4221 | 4.3529 | 2.1478 | 0.9996 | H10 | 2.0496 | 1.0770 | 2.0358 | 3.1700 | 3.7070 | 3.2281 | 5.0654 | 5.3262 | 4.4221 | 4.0945 | 6.3699 | 4.8203 | H11 | 2.0500 | 3.2519 | 3.8623 | 3.3651 | 2.1727 | 1.0793 | 2.9108 | 4.0688 | 4.3529 | 4.0945 | 4.9903 | 5.3180 | H12 | 5.4386 | 5.3559 | 4.4687 | 3.2030 | 3.1393 | 4.4881 | 2.0864 | 1.0738 | 2.1478 | 6.3699 | 4.9903 | 2.5592 | H13 | 4.7453 | 4.0430 | 2.7922 | 2.1101 | 3.1554 | 4.3955 | 3.1993 | 2.1387 | 0.9996 | 4.8203 | 5.3180 | 2.5592 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | N3 | 128.492 | N1 | C2 | H10 | 115.200 | |
N1 | C6 | C5 | 119.525 | N1 | C6 | H11 | 117.458 | |
C2 | N1 | C6 | 118.042 | C2 | N3 | C4 | 111.800 | |
N3 | C2 | H10 | 116.309 | N3 | C4 | C5 | 125.904 | |
N3 | C4 | N9 | 128.802 | C4 | C5 | C6 | 116.237 | |
C4 | C5 | N7 | 111.207 | C4 | N9 | C8 | 105.747 | |
C4 | N9 | H13 | 126.559 | C5 | C4 | N9 | 105.294 | |
C5 | C6 | H11 | 123.017 | C5 | N7 | C8 | 103.229 | |
C6 | C5 | N7 | 132.556 | N7 | C8 | N9 | 114.524 | |
N7 | C8 | H12 | 123.457 | C8 | N9 | H13 | 127.694 | |
N9 | C8 | H12 | 122.019 |