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 | -547.130184 |
Energy at 298.15K | -547.136127 |
HF Energy | -546.615956 |
Nuclear repulsion energy | 157.952345 |
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 | 3829 | 3537 | 38.55 | |||
2 | A | 3707 | 3424 | 30.97 | |||
3 | A | 1756 | 1622 | 103.61 | |||
4 | A | 1502 | 1387 | 370.33 | |||
5 | A | 1131 | 1045 | 79.40 | |||
6 | A | 805 | 744 | 16.16 | |||
7 | A | 543 | 501 | 48.86 | |||
8 | A | 487 | 450 | 11.16 | |||
9 | A | 355 | 328 | 199.04 | |||
10 | B | 3829 | 3536 | 71.50 | |||
11 | B | 3699 | 3417 | 87.09 | |||
12 | B | 1733 | 1601 | 249.45 | |||
13 | B | 1521 | 1405 | 115.82 | |||
14 | B | 1139 | 1052 | 11.93 | |||
15 | B | 674 | 622 | 38.71 | |||
16 | B | 620 | 573 | 158.42 | |||
17 | B | 422 | 390 | 8.06 | |||
18 | B | 412 | 380 | 393.07 |
A | B | C |
---|---|---|
0.35810 | 0.17068 | 0.11600 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | -0.312 |
S2 | 0.000 | 0.000 | 1.350 |
N3 | -0.089 | 1.135 | -1.048 |
N4 | 0.089 | -1.135 | -1.048 |
H5 | 0.000 | 1.995 | -0.538 |
H6 | 0.263 | 1.142 | -1.991 |
H7 | 0.000 | -1.995 | -0.538 |
H8 | -0.263 | -1.142 | -1.991 |
C1 | S2 | N3 | N4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.6624 | 1.3558 | 1.3558 | 2.0077 | 2.0471 | 2.0077 | 2.0471 | S2 | 1.6624 | 2.6553 | 2.6553 | 2.7472 | 3.5405 | 2.7472 | 3.5405 | N3 | 1.3558 | 2.6553 | 2.2766 | 1.0040 | 1.0058 | 3.1722 | 2.4698 | N4 | 1.3558 | 2.6553 | 2.2766 | 3.1722 | 2.4698 | 1.0040 | 1.0058 | H5 | 2.0077 | 2.7472 | 1.0040 | 3.1722 | 1.7048 | 3.9897 | 3.4664 | H6 | 2.0471 | 3.5405 | 1.0058 | 2.4698 | 1.7048 | 3.4664 | 2.3431 | H7 | 2.0077 | 2.7472 | 3.1722 | 1.0040 | 3.9897 | 3.4664 | 1.7048 | H8 | 2.0471 | 3.5405 | 2.4698 | 1.0058 | 3.4664 | 2.3431 | 1.7048 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N3 | H5 | 115.793 | C1 | N3 | H6 | 119.445 | |
C1 | N4 | H7 | 115.793 | C1 | N4 | H8 | 119.445 | |
S2 | C1 | N3 | 122.908 | S2 | C1 | N4 | 122.908 | |
N3 | C1 | N4 | 114.185 | H5 | N3 | H6 | 116.048 | |
H7 | N4 | H8 | 116.048 |
Electronic state