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 | -977.598673 |
Energy at 298.15K | -977.605118 |
HF Energy | -977.063237 |
Nuclear repulsion energy | 331.340632 |
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 | 3616 | 3516 | 0.00 | |||
2 | Ag | 3444 | 3349 | 0.00 | |||
3 | Ag | 1714 | 1666 | 0.00 | |||
4 | Ag | 1474 | 1433 | 0.00 | |||
5 | Ag | 1367 | 1329 | 0.00 | |||
6 | Ag | 945 | 919 | 0.00 | |||
7 | Ag | 662 | 644 | 0.00 | |||
8 | Ag | 428 | 416 | 0.00 | |||
9 | Ag | 337 | 328 | 0.00 | |||
10 | Au | 790 | 768 | 563.29 | |||
11 | Au | 674 | 656 | 1.63 | |||
12 | Au | 406 | 395 | 24.00 | |||
13 | Au | 58 | 56 | 18.76 | |||
14 | Bg | 803 | 781 | 0.00 | |||
15 | Bg | 721 | 701 | 0.00 | |||
16 | Bg | 666 | 648 | 0.00 | |||
17 | Bu | 3617 | 3517 | 171.86 | |||
18 | Bu | 3453 | 3357 | 310.87 | |||
19 | Bu | 1695 | 1648 | 413.99 | |||
20 | Bu | 1465 | 1424 | 463.92 | |||
21 | Bu | 1298 | 1262 | 134.18 | |||
22 | Bu | 818 | 795 | 123.99 | |||
23 | Bu | 472 | 458 | 3.21 | |||
24 | Bu | 294 | 286 | 27.28 |
A | B | C |
---|---|---|
0.14782 | 0.05095 | 0.03789 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.068 | 0.763 | 0.000 |
C2 | 0.068 | -0.763 | 0.000 |
S3 | 1.318 | 1.797 | 0.000 |
S4 | -1.318 | -1.797 | 0.000 |
N5 | -1.318 | 1.210 | 0.000 |
N6 | 1.318 | -1.210 | 0.000 |
H7 | -2.092 | 0.543 | 0.000 |
H8 | -1.494 | 2.210 | 0.000 |
H9 | 2.092 | -0.543 | 0.000 |
H10 | 1.494 | -2.210 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5322 | 1.7286 | 2.8485 | 1.3274 | 2.4113 | 2.0362 | 2.0318 | 2.5245 | 3.3587 | C2 | 1.5322 | 2.8485 | 1.7286 | 2.4113 | 1.3274 | 2.5245 | 3.3587 | 2.0362 | 2.0318 | S3 | 1.7286 | 2.8485 | 4.4560 | 2.6999 | 3.0068 | 3.6330 | 2.8420 | 2.4647 | 4.0108 | S4 | 2.8485 | 1.7286 | 4.4560 | 3.0068 | 2.6999 | 2.4647 | 4.0108 | 3.6330 | 2.8420 | N5 | 1.3274 | 2.4113 | 2.6999 | 3.0068 | 3.5783 | 1.0221 | 1.0155 | 3.8344 | 4.4279 | N6 | 2.4113 | 1.3274 | 3.0068 | 2.6999 | 3.5783 | 3.8344 | 4.4279 | 1.0221 | 1.0155 | H7 | 2.0362 | 2.5245 | 3.6330 | 2.4647 | 1.0221 | 3.8344 | 1.7712 | 4.3232 | 4.5214 | H8 | 2.0318 | 3.3587 | 2.8420 | 4.0108 | 1.0155 | 4.4279 | 1.7712 | 4.5214 | 5.3358 | H9 | 2.5245 | 2.0362 | 2.4647 | 3.6330 | 3.8344 | 1.0221 | 4.3232 | 4.5214 | 1.7712 | H10 | 3.3587 | 2.0318 | 4.0108 | 2.8420 | 4.4279 | 1.0155 | 4.5214 | 5.3358 | 1.7712 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 121.629 | C1 | C2 | N6 | 114.776 | |
C1 | N5 | H7 | 119.578 | C1 | N5 | H8 | 119.684 | |
C2 | C1 | S3 | 121.629 | C2 | C1 | N5 | 114.776 | |
C2 | N6 | H9 | 119.578 | C2 | N6 | H10 | 119.684 | |
S3 | C1 | N5 | 123.595 | S4 | C2 | N6 | 123.595 | |
H7 | N5 | H8 | 120.738 | H9 | N6 | H10 | 120.738 |