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 | 1A1 |
hartrees | |
---|---|
Energy at 0K | -307.680819 |
Energy at 298.15K | -307.686377 |
HF Energy | -306.432376 |
Nuclear repulsion energy | 312.609750 |
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 | 3273 | 3107 | 7.27 | |||
2 | A1 | 3238 | 3074 | 10.00 | |||
3 | A1 | 3222 | 3059 | 6.50 | |||
4 | A1 | 1693 | 1607 | 1.72 | |||
5 | A1 | 1533 | 1456 | 1.48 | |||
6 | A1 | 1513 | 1436 | 3.09 | |||
7 | A1 | 1441 | 1368 | 8.38 | |||
8 | A1 | 1181 | 1122 | 0.19 | |||
9 | A1 | 1126 | 1069 | 0.25 | |||
10 | A1 | 1067 | 1013 | 0.47 | |||
11 | A1 | 999 | 948 | 3.61 | |||
12 | A1 | 812 | 771 | 0.50 | |||
13 | A1 | 542 | 514 | 0.08 | |||
14 | A2 | 937 | 890 | 0.00 | |||
15 | A2 | 892 | 847 | 0.00 | |||
16 | A2 | 864 | 820 | 0.00 | |||
17 | A2 | 714 | 678 | 0.00 | |||
18 | A2 | 571 | 542 | 0.00 | |||
19 | A2 | 292 | 277 | 0.00 | |||
20 | B1 | 903 | 857 | 5.78 | |||
21 | B1 | 744 | 707 | 97.16 | |||
22 | B1 | 704 | 668 | 11.57 | |||
23 | B1 | 353 | 335 | 2.71 | |||
24 | B1 | 225 | 214 | 12.23 | |||
25 | B2 | 3243 | 3079 | 1.04 | |||
26 | B2 | 3230 | 3067 | 18.93 | |||
27 | B2 | 3209 | 3047 | 0.07 | |||
28 | B2 | 1641 | 1558 | 0.63 | |||
29 | B2 | 1462 | 1389 | 3.51 | |||
30 | B2 | 1301 | 1236 | 4.60 | |||
31 | B2 | 1254 | 1190 | 14.22 | |||
32 | B2 | 1109 | 1053 | 1.85 | |||
33 | B2 | 1049 | 996 | 1.36 | |||
34 | B2 | 864 | 820 | 0.52 | |||
35 | B2 | 646 | 614 | 1.27 | |||
36 | B2 | 414 | 393 | 3.52 |
A | B | C |
---|---|---|
0.16112 | 0.07339 | 0.05042 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.443 | -0.622 |
C2 | 0.000 | 0.688 | -1.841 |
C3 | 0.000 | -0.688 | -1.841 |
C4 | 0.000 | -1.443 | -0.622 |
C5 | 0.000 | -0.678 | 2.041 |
C6 | 0.000 | 0.678 | 2.041 |
C7 | 0.000 | 0.716 | 0.527 |
C8 | 0.000 | -0.716 | 0.527 |
H9 | 0.000 | 2.524 | -0.652 |
H10 | 0.000 | 1.221 | -2.781 |
H11 | 0.000 | -1.221 | -2.781 |
H12 | 0.000 | -2.524 | -0.652 |
H13 | 0.000 | -1.444 | 2.802 |
H14 | 0.000 | 1.444 | 2.802 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4335 | 2.4540 | 2.8850 | 3.4041 | 2.7707 | 1.3594 | 2.4448 | 1.0816 | 2.1703 | 3.4286 | 3.9663 | 4.4780 | 3.4236 | C2 | 1.4335 | 1.3751 | 2.4540 | 4.1148 | 3.8817 | 2.3675 | 2.7519 | 2.1873 | 1.0811 | 2.1277 | 3.4242 | 5.1081 | 4.7034 | C3 | 2.4540 | 1.3751 | 1.4335 | 3.8817 | 4.1148 | 2.7519 | 2.3675 | 3.4242 | 2.1277 | 1.0811 | 2.1873 | 4.7034 | 5.1081 | C4 | 2.8850 | 2.4540 | 1.4335 | 2.7707 | 3.4041 | 2.4448 | 1.3594 | 3.9663 | 3.4286 | 2.1703 | 1.0816 | 3.4236 | 4.4780 | C5 | 3.4041 | 4.1148 | 3.8817 | 2.7707 | 1.3557 | 2.0579 | 1.5148 | 4.1836 | 5.1824 | 4.8525 | 3.2649 | 1.0794 | 2.2539 | C6 | 2.7707 | 3.8817 | 4.1148 | 3.4041 | 1.3557 | 1.5148 | 2.0579 | 3.2649 | 4.8525 | 5.1824 | 4.1836 | 2.2539 | 1.0794 | C7 | 1.3594 | 2.3675 | 2.7519 | 2.4448 | 2.0579 | 1.5148 | 1.4312 | 2.1584 | 3.3461 | 3.8329 | 3.4471 | 3.1366 | 2.3886 | C8 | 2.4448 | 2.7519 | 2.3675 | 1.3594 | 1.5148 | 2.0579 | 1.4312 | 3.4471 | 3.8329 | 3.3461 | 2.1584 | 2.3886 | 3.1366 | H9 | 1.0816 | 2.1873 | 3.4242 | 3.9663 | 4.1836 | 3.2649 | 2.1584 | 3.4471 | 2.4959 | 4.3076 | 5.0474 | 5.2601 | 3.6185 | H10 | 2.1703 | 1.0811 | 2.1277 | 3.4286 | 5.1824 | 4.8525 | 3.3461 | 3.8329 | 2.4959 | 2.4420 | 4.3076 | 6.1860 | 5.5870 | H11 | 3.4286 | 2.1277 | 1.0811 | 2.1703 | 4.8525 | 5.1824 | 3.8329 | 3.3461 | 4.3076 | 2.4420 | 2.4959 | 5.5870 | 6.1860 | H12 | 3.9663 | 3.4242 | 2.1873 | 1.0816 | 3.2649 | 4.1836 | 3.4471 | 2.1584 | 5.0474 | 4.3076 | 2.4959 | 3.6185 | 5.2601 | H13 | 4.4780 | 5.1081 | 4.7034 | 3.4236 | 1.0794 | 2.2539 | 3.1366 | 2.3886 | 5.2601 | 6.1860 | 5.5870 | 3.6185 | 2.8878 | H14 | 3.4236 | 4.7034 | 5.1081 | 4.4780 | 2.2539 | 1.0794 | 2.3886 | 3.1366 | 3.6185 | 5.5870 | 6.1860 | 5.2601 | 2.8878 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 121.779 | C1 | C2 | H10 | 118.656 | |
C1 | C7 | C6 | 149.104 | C1 | C7 | N8 | 122.324 | |
C2 | C1 | C7 | 115.896 | C2 | C1 | H9 | 120.189 | |
C2 | C3 | C4 | 121.779 | C2 | C3 | H11 | 119.564 | |
C3 | C2 | H10 | 119.564 | C3 | C4 | N8 | 115.896 | |
C3 | C4 | H12 | 120.189 | C4 | C3 | H11 | 118.656 | |
C4 | N8 | C5 | 149.104 | C4 | N8 | C7 | 122.324 | |
C5 | C6 | C7 | 91.428 | C5 | C6 | H14 | 135.208 | |
C5 | N8 | C7 | 88.572 | C6 | C5 | N8 | 91.428 | |
C6 | C5 | H13 | 135.208 | C6 | C7 | N8 | 88.572 | |
C7 | C1 | H9 | 123.914 | C7 | C6 | H14 | 133.364 | |
N8 | C4 | H12 | 123.914 | N8 | C5 | H13 | 133.364 |