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 | -982.928556 |
Energy at 298.15K | -982.934484 |
HF Energy | -981.983927 |
Nuclear repulsion energy | 335.939992 |
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 | 3681 | 3681 | 0.00 | |||
2 | Ag | 3514 | 3514 | 0.00 | |||
3 | Ag | 1667 | 1667 | 0.00 | |||
4 | Ag | 1462 | 1462 | 0.00 | |||
5 | Ag | 1359 | 1359 | 0.00 | |||
6 | Ag | 972 | 972 | 0.00 | |||
7 | Ag | 680 | 680 | 0.00 | |||
8 | Ag | 427 | 427 | 0.00 | |||
9 | Ag | 342 | 342 | 0.00 | |||
10 | Au | 657 | 657 | 0.00 | |||
11 | Au | 483 | 483 | 0.00 | |||
12 | Au | 387 | 387 | 0.00 | |||
13 | Au | 9 | 9 | 0.00 | |||
14 | Bg | 705 | 705 | 0.00 | |||
15 | Bg | 650 | 650 | 0.00 | |||
16 | Bg | 462 | 462 | 0.00 | |||
17 | Bu | 3682 | 3682 | 0.00 | |||
18 | Bu | 3519 | 3519 | 0.00 | |||
19 | Bu | 1632 | 1632 | 0.00 | |||
20 | Bu | 1450 | 1450 | 0.00 | |||
21 | Bu | 1251 | 1251 | 0.00 | |||
22 | Bu | 876 | 876 | 0.00 | |||
23 | Bu | 464 | 464 | 0.00 | |||
24 | Bu | 290 | 290 | 0.00 |
A | B | C |
---|---|---|
0.14943 | 0.05292 | 0.03908 |
Point Group is C2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.045 | 0.766 | 0.000 |
C2 | 0.045 | -0.766 | 0.000 |
S3 | 1.300 | 1.752 | 0.000 |
S4 | -1.300 | -1.752 | 0.000 |
N5 | -1.300 | 1.222 | 0.000 |
N6 | 1.300 | -1.222 | 0.000 |
H7 | -2.075 | 0.561 | 0.000 |
H8 | -1.467 | 2.222 | 0.000 |
H9 | 2.075 | -0.561 | 0.000 |
H10 | 1.467 | -2.222 | 0.000 |
C1 | C2 | S3 | S4 | N5 | N6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.5346 | 1.6677 | 2.8138 | 1.3361 | 2.4005 | 2.0406 | 2.0356 | 2.5004 | 3.3488 | C2 | 1.5346 | 2.8138 | 1.6677 | 2.4005 | 1.3361 | 2.5004 | 3.3488 | 2.0406 | 2.0356 | S3 | 1.6677 | 2.8138 | 4.3638 | 2.6541 | 2.9744 | 3.5793 | 2.8071 | 2.4389 | 3.9776 | S4 | 2.8138 | 1.6677 | 4.3638 | 2.9744 | 2.6541 | 2.4389 | 3.9776 | 3.5793 | 2.8071 | N5 | 1.3361 | 2.4005 | 2.6541 | 2.9744 | 3.5693 | 1.0187 | 1.0136 | 3.8172 | 4.4185 | N6 | 2.4005 | 1.3361 | 2.9744 | 2.6541 | 3.5693 | 3.8172 | 4.4185 | 1.0187 | 1.0136 | H7 | 2.0406 | 2.5004 | 3.5793 | 2.4389 | 1.0187 | 3.8172 | 1.7691 | 4.2985 | 4.5043 | H8 | 2.0356 | 3.3488 | 2.8071 | 3.9776 | 1.0136 | 4.4185 | 1.7691 | 4.5043 | 5.3255 | H9 | 2.5004 | 2.0406 | 2.4389 | 3.5793 | 3.8172 | 1.0187 | 4.2985 | 4.5043 | 1.7691 | H10 | 3.3488 | 2.0356 | 3.9776 | 2.8071 | 4.4185 | 1.0136 | 4.5043 | 5.3255 | 1.7691 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | S4 | 122.910 | C1 | C2 | N6 | 113.305 | |
C1 | N5 | H7 | 119.518 | C1 | N5 | H8 | 119.440 | |
C2 | C1 | S3 | 122.910 | C2 | C1 | N5 | 113.305 | |
C2 | N6 | H9 | 119.518 | C2 | N6 | H10 | 119.440 | |
S3 | C1 | N5 | 123.785 | S4 | C2 | N6 | 123.785 | |
H7 | N5 | H8 | 121.042 | H9 | N6 | H10 | 121.042 |