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 | -982.681008 |
Energy at 298.15K | |
HF Energy | -981.986410 |
Nuclear repulsion energy | 338.675024 |
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 | 3837 | 3544 | 0.00 | |||
2 | Ag | 3680 | 3400 | 0.00 | |||
3 | Ag | 1751 | 1617 | 0.00 | |||
4 | Ag | 1526 | 1410 | 0.00 | |||
5 | Ag | 1436 | 1327 | 0.00 | |||
6 | Ag | 1028 | 950 | 0.00 | |||
7 | Ag | 712 | 657 | 0.00 | |||
8 | Ag | 446 | 412 | 0.00 | |||
9 | Ag | 355 | 328 | 0.00 | |||
10 | Au | 684 | 632 | 1.22 | |||
11 | Au | 577 | 533 | 466.03 | |||
12 | Au | 413 | 382 | 35.27 | |||
13 | Au | 8i | 7i | 11.65 | |||
14 | Bg | 756 | 698 | 0.00 | |||
15 | Bg | 681 | 629 | 0.00 | |||
16 | Bg | 550 | 508 | 0.00 | |||
17 | Bu | 3838 | 3545 | 228.78 | |||
18 | Bu | 3686 | 3404 | 291.05 | |||
19 | Bu | 1717 | 1586 | 580.28 | |||
20 | Bu | 1513 | 1397 | 474.06 | |||
21 | Bu | 1312 | 1211 | 173.99 | |||
22 | Bu | 921 | 851 | 115.91 | |||
23 | Bu | 491 | 453 | 0.57 | |||
24 | Bu | 302 | 279 | 25.08 |
A | B | C |
---|---|---|
0.15160 | 0.05378 | 0.03969 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.048 | 0.765 | 0.000 |
C2 | 0.048 | -0.765 | 0.000 |
S3 | 1.287 | 1.739 | 0.000 |
S4 | -1.287 | -1.739 | 0.000 |
N5 | -1.287 | 1.218 | 0.000 |
N6 | 1.287 | -1.218 | 0.000 |
H7 | -2.061 | 0.573 | 0.000 |
H8 | -1.449 | 2.208 | 0.000 |
H9 | 2.061 | -0.573 | 0.000 |
H10 | 1.449 | -2.208 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5324 | 1.6529 | 2.7936 | 1.3199 | 2.3905 | 2.0223 | 2.0117 | 2.4978 | 3.3284 | C2 | 1.5324 | 2.7936 | 1.6529 | 2.3905 | 1.3199 | 2.4978 | 3.3284 | 2.0223 | 2.0117 | S3 | 1.6529 | 2.7936 | 4.3272 | 2.6270 | 2.9570 | 3.5456 | 2.7767 | 2.4384 | 3.9501 | S4 | 2.7936 | 1.6529 | 4.3272 | 2.9570 | 2.6270 | 2.4384 | 3.9501 | 3.5456 | 2.7767 | N5 | 1.3199 | 2.3905 | 2.6270 | 2.9570 | 3.5448 | 1.0071 | 1.0030 | 3.7978 | 4.3850 | N6 | 2.3905 | 1.3199 | 2.9570 | 2.6270 | 3.5448 | 3.7978 | 4.3850 | 1.0071 | 1.0030 | H7 | 2.0223 | 2.4978 | 3.5456 | 2.4384 | 1.0071 | 3.7978 | 1.7452 | 4.2789 | 4.4788 | H8 | 2.0117 | 3.3284 | 2.7767 | 3.9501 | 1.0030 | 4.3850 | 1.7452 | 4.4788 | 5.2823 | H9 | 2.4978 | 2.0223 | 2.4384 | 3.5456 | 3.7978 | 1.0071 | 4.2789 | 4.4788 | 1.7452 | H10 | 3.3284 | 2.0117 | 3.9501 | 2.7767 | 4.3850 | 1.0030 | 4.4788 | 5.2823 | 1.7452 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.527 | C1 | C2 | N6 | 113.678 | |
C1 | N5 | H7 | 120.108 | C1 | N5 | H8 | 119.380 | |
C2 | C1 | S3 | 122.527 | C2 | C1 | N5 | 113.678 | |
C2 | N6 | H9 | 120.108 | C2 | N6 | H10 | 119.380 | |
S3 | C1 | N5 | 123.795 | S4 | C2 | N6 | 123.795 | |
H7 | N5 | H8 | 120.512 | H9 | N6 | H10 | 120.512 |