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 | C2H | 1AG |
hartrees | |
---|---|
Energy at 0K | -53.402699 |
Energy at 298.15K | |
HF Energy | -52.546328 |
Nuclear repulsion energy | 114.167759 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3698 | 3524 | 0.00 | |||
2 | Ag | 3511 | 3346 | 0.00 | |||
3 | Ag | 1653 | 1575 | 0.00 | |||
4 | Ag | 1441 | 1373 | 0.00 | |||
5 | Ag | 1337 | 1273 | 0.00 | |||
6 | Ag | 960 | 915 | 0.00 | |||
7 | Ag | 676 | 644 | 0.00 | |||
8 | Ag | 416 | 397 | 0.00 | |||
9 | Ag | 333 | 317 | 0.00 | |||
10 | Au | 634 | 604 | 1.88 | |||
11 | Au | 358 | 341 | 73.80 | |||
12 | Au | 246 | 235 | 354.17 | |||
13 | Au | 95i | 91i | 8.38 | |||
14 | Bg | 640 | 609 | 0.00 | |||
15 | Bg | 623 | 594 | 0.00 | |||
16 | Bg | 170 | 162 | 0.00 | |||
17 | Bu | 3700 | 3525 | 193.99 | |||
18 | Bu | 3516 | 3350 | 245.35 | |||
19 | Bu | 1621 | 1545 | 466.12 | |||
20 | Bu | 1430 | 1363 | 358.88 | |||
21 | Bu | 1228 | 1170 | 96.72 | |||
22 | Bu | 896 | 853 | 29.87 | |||
23 | Bu | 452 | 431 | 0.50 | |||
24 | Bu | 277 | 264 | 22.70 |
A | B | C |
---|---|---|
0.14780 | 0.05278 | 0.03889 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.040 | 0.770 | 0.000 |
C2 | 0.040 | -0.770 | 0.000 |
S3 | 1.308 | 1.750 | 0.000 |
S4 | -1.308 | -1.750 | 0.000 |
N5 | -1.308 | 1.229 | 0.000 |
N6 | 1.308 | -1.229 | 0.000 |
H7 | -2.078 | 0.562 | 0.000 |
H8 | -1.475 | 2.229 | 0.000 |
H9 | 2.078 | -0.562 | 0.000 |
H10 | 1.475 | -2.229 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5418 | 1.6671 | 2.8209 | 1.3480 | 2.4111 | 2.0482 | 2.0460 | 2.5024 | 3.3597 | C2 | 1.5418 | 2.8209 | 1.6671 | 2.4111 | 1.3480 | 2.5024 | 3.3597 | 2.0482 | 2.0460 | S3 | 1.6671 | 2.8209 | 4.3699 | 2.6671 | 2.9794 | 3.5884 | 2.8236 | 2.4373 | 3.9826 | S4 | 2.8209 | 1.6671 | 4.3699 | 2.9794 | 2.6671 | 2.4373 | 3.9826 | 3.5884 | 2.8236 | N5 | 1.3480 | 2.4111 | 2.6671 | 2.9794 | 3.5895 | 1.0190 | 1.0135 | 3.8305 | 4.4385 | N6 | 2.4111 | 1.3480 | 2.9794 | 2.6671 | 3.5895 | 3.8305 | 4.4385 | 1.0190 | 1.0135 | H7 | 2.0482 | 2.5024 | 3.5884 | 2.4373 | 1.0190 | 3.8305 | 1.7725 | 4.3055 | 4.5180 | H8 | 2.0460 | 3.3597 | 2.8236 | 3.9826 | 1.0135 | 4.4385 | 1.7725 | 4.5180 | 5.3452 | H9 | 2.5024 | 2.0482 | 2.4373 | 3.5884 | 3.8305 | 1.0190 | 4.3055 | 4.5180 | 1.7725 | H10 | 3.3597 | 2.0460 | 3.9826 | 2.8236 | 4.4385 | 1.0135 | 4.5180 | 5.3452 | 1.7725 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 123.020 | C1 | C2 | N6 | 112.927 | |
C1 | N5 | H7 | 119.186 | C1 | N5 | H8 | 119.413 | |
C2 | C1 | S3 | 123.020 | C2 | C1 | N5 | 112.927 | |
C2 | N6 | H9 | 119.186 | C2 | N6 | H10 | 119.413 | |
S3 | C1 | N5 | 124.053 | S4 | C2 | N6 | 124.053 | |
H7 | N5 | H8 | 121.402 | H9 | N6 | H10 | 121.402 |