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 | -983.803808 |
Energy at 298.15K | -983.810124 |
HF Energy | -983.619097 |
Nuclear repulsion energy | 331.281248 |
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 | 3707 | 3707 | 0.00 | |||
2 | Ag | 3514 | 3514 | 0.00 | |||
3 | Ag | 1693 | 1693 | 0.00 | |||
4 | Ag | 1482 | 1482 | 0.00 | |||
5 | Ag | 1365 | 1365 | 0.00 | |||
6 | Ag | 963 | 963 | 0.00 | |||
7 | Ag | 669 | 669 | 0.00 | |||
8 | Ag | 425 | 425 | 0.00 | |||
9 | Ag | 335 | 335 | 0.00 | |||
10 | Au | 757 | 757 | 583.83 | |||
11 | Au | 648 | 648 | 9.55 | |||
12 | Au | 390 | 390 | 22.48 | |||
13 | Au | 53 | 53 | 14.34 | |||
14 | Bg | 768 | 768 | 0.00 | |||
15 | Bg | 688 | 688 | 0.00 | |||
16 | Bg | 643 | 643 | 0.00 | |||
17 | Bu | 3709 | 3709 | 168.63 | |||
18 | Bu | 3518 | 3518 | 204.71 | |||
19 | Bu | 1673 | 1673 | 415.21 | |||
20 | Bu | 1454 | 1454 | 260.34 | |||
21 | Bu | 1279 | 1279 | 115.86 | |||
22 | Bu | 820 | 820 | 53.12 | |||
23 | Bu | 462 | 462 | 1.73 | |||
24 | Bu | 280 | 280 | 25.23 |
A | B | C |
---|---|---|
0.14718 | 0.05105 | 0.03790 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.062 | 0.756 | 0.000 |
C2 | 0.062 | -0.756 | 0.000 |
S3 | 1.320 | 1.792 | 0.000 |
S4 | -1.320 | -1.792 | 0.000 |
N5 | -1.320 | 1.217 | 0.000 |
N6 | 1.320 | -1.217 | 0.000 |
H7 | -2.094 | 0.559 | 0.000 |
H8 | -1.489 | 2.212 | 0.000 |
H9 | 2.094 | -0.559 | 0.000 |
H10 | 1.489 | -2.212 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5167 | 1.7277 | 2.8418 | 1.3398 | 2.4088 | 2.0415 | 2.0381 | 2.5255 | 3.3481 | C2 | 1.5167 | 2.8418 | 1.7277 | 2.4088 | 1.3398 | 2.5255 | 3.3481 | 2.0415 | 2.0381 | S3 | 1.7277 | 2.8418 | 4.4521 | 2.7019 | 3.0095 | 3.6300 | 2.8396 | 2.4757 | 4.0076 | S4 | 2.8418 | 1.7277 | 4.4521 | 3.0095 | 2.7019 | 2.4757 | 4.0076 | 3.6300 | 2.8396 | N5 | 1.3398 | 2.4088 | 2.7019 | 3.0095 | 3.5909 | 1.0160 | 1.0087 | 3.8485 | 4.4321 | N6 | 2.4088 | 1.3398 | 3.0095 | 2.7019 | 3.5909 | 3.8485 | 4.4321 | 1.0160 | 1.0087 | H7 | 2.0415 | 2.5255 | 3.6300 | 2.4757 | 1.0160 | 3.8485 | 1.7600 | 4.3350 | 4.5290 | H8 | 2.0381 | 3.3481 | 2.8396 | 4.0076 | 1.0087 | 4.4321 | 1.7600 | 4.5290 | 5.3317 | H9 | 2.5255 | 2.0415 | 2.4757 | 3.6300 | 3.8485 | 1.0160 | 4.3350 | 4.5290 | 1.7600 | H10 | 3.3481 | 2.0381 | 4.0076 | 2.8396 | 4.4321 | 1.0087 | 4.5290 | 5.3317 | 1.7600 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.176 | C1 | C2 | N6 | 114.836 | |
C1 | N5 | H7 | 119.500 | C1 | N5 | H8 | 119.757 | |
C2 | C1 | S3 | 122.176 | C2 | C1 | N5 | 114.836 | |
C2 | N6 | H9 | 119.500 | C2 | N6 | H10 | 119.757 | |
S3 | C1 | N5 | 122.988 | S4 | C2 | N6 | 122.988 | |
H7 | N5 | H8 | 120.744 | H9 | N6 | H10 | 120.744 |