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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -547.309669 |
Energy at 298.15K | -547.315710 |
HF Energy | -546.684847 |
Nuclear repulsion energy | 157.460417 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A | 3731 | 3546 | 24.10 | |||
2 | A | 3605 | 3426 | 20.69 | |||
3 | A | 1667 | 1584 | 84.70 | |||
4 | A | 1447 | 1375 | 338.64 | |||
5 | A | 1098 | 1044 | 84.15 | |||
6 | A | 800 | 760 | 2.91 | |||
7 | A | 617 | 587 | 221.00 | |||
8 | A | 471 | 448 | 5.92 | |||
9 | A | 397 | 377 | 129.49 | |||
10 | B | 3731 | 3546 | 51.79 | |||
11 | B | 3600 | 3421 | 64.35 | |||
12 | B | 1646 | 1564 | 180.01 | |||
13 | B | 1436 | 1364 | 94.66 | |||
14 | B | 1100 | 1046 | 15.36 | |||
15 | B | 662 | 629 | 160.01 | |||
16 | B | 595 | 565 | 156.80 | |||
17 | B | 450 | 428 | 154.68 | |||
18 | B | 411 | 390 | 1.21 |
A | B | C |
---|---|---|
0.35524 | 0.16960 | 0.11548 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.299 |
S2 | 0.000 | 0.000 | 1.352 |
N3 | 0.000 | 1.144 | -1.060 |
N4 | 0.000 | -1.144 | -1.060 |
H5 | 0.199 | 1.983 | -0.538 |
H6 | 0.460 | 1.087 | -1.958 |
H7 | -0.199 | -1.983 | -0.538 |
H8 | -0.460 | -1.087 | -1.958 |
C1 | S2 | N3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.6508 | 1.3738 | 1.3738 | 2.0072 | 2.0363 | 2.0072 | 2.0363 | S2 | 1.6508 | 2.6693 | 2.6693 | 2.7465 | 3.5142 | 2.7465 | 3.5142 | N3 | 1.3738 | 2.6693 | 2.2876 | 1.0082 | 1.0106 | 3.1763 | 2.4486 | N4 | 1.3738 | 2.6693 | 2.2876 | 3.1763 | 2.4486 | 1.0082 | 1.0106 | H5 | 2.0072 | 2.7465 | 1.0082 | 3.1763 | 1.6992 | 3.9859 | 3.4464 | H6 | 2.0363 | 3.5142 | 1.0106 | 2.4486 | 1.6992 | 3.4464 | 2.3610 | H7 | 2.0072 | 2.7465 | 3.1763 | 1.0082 | 3.9859 | 3.4464 | 1.6992 | H8 | 2.0363 | 3.5142 | 2.4486 | 1.0106 | 3.4464 | 2.3610 | 1.6992 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 113.965 | C1 | N3 | H6 | 116.466 | |
C1 | N4 | H7 | 113.965 | C1 | N4 | H8 | 116.466 | |
S2 | C1 | N3 | 123.637 | S2 | C1 | N4 | 123.637 | |
N3 | C1 | N4 | 112.727 | H5 | N3 | H6 | 114.631 | |
H7 | N4 | H8 | 114.631 |