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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -602.389464 |
Energy at 298.15K | -602.397163 |
HF Energy | -601.628634 |
Nuclear repulsion energy | 225.391679 |
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 | 3842 | 3598 | 96.08 | |||
2 | A | 3671 | 3438 | 76.64 | |||
3 | A | 3669 | 3436 | 16.70 | |||
4 | A | 3661 | 3428 | 55.61 | |||
5 | A | 3554 | 3329 | 1.82 | |||
6 | A | 1724 | 1614 | 43.17 | |||
7 | A | 1657 | 1552 | 265.40 | |||
8 | A | 1551 | 1453 | 209.43 | |||
9 | A | 1491 | 1396 | 30.30 | |||
10 | A | 1335 | 1250 | 235.88 | |||
11 | A | 1332 | 1247 | 35.76 | |||
12 | A | 1209 | 1132 | 32.09 | |||
13 | A | 1050 | 983 | 51.15 | |||
14 | A | 960 | 899 | 96.60 | |||
15 | A | 854 | 800 | 43.06 | |||
16 | A | 685 | 641 | 8.08 | |||
17 | A | 617 | 578 | 3.62 | |||
18 | A | 559 | 524 | 75.90 | |||
19 | A | 519 | 486 | 16.75 | |||
20 | A | 416 | 389 | 73.57 | |||
21 | A | 388 | 364 | 152.39 | |||
22 | A | 307 | 287 | 34.91 | |||
23 | A | 159 | 149 | 36.21 | |||
24 | A | 108 | 101 | 72.08 |
A | B | C |
---|---|---|
0.30250 | 0.08705 | 0.06858 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.608 | -1.666 | 0.052 |
N2 | -0.859 | -0.708 | -0.147 |
S3 | 1.756 | -0.350 | 0.029 |
C4 | 0.182 | 0.183 | -0.032 |
H5 | -1.177 | 1.704 | -0.055 |
H6 | 0.517 | 2.178 | 0.008 |
N7 | -0.197 | 1.474 | -0.010 |
H8 | -2.508 | -0.574 | 0.978 |
H9 | -2.774 | -0.660 | -0.645 |
N10 | -2.176 | -0.263 | 0.070 |
H1 | N2 | S3 | C4 | H5 | H6 | N7 | H8 | H9 | N10 | |
---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0108 | 2.7049 | 2.0126 | 3.4200 | 4.0053 | 3.1675 | 2.3791 | 2.4880 | 2.1042 | N2 | 1.0108 | 2.6452 | 1.3752 | 2.4347 | 3.2009 | 2.2843 | 2.0003 | 1.9784 | 1.4063 | S3 | 2.7049 | 2.6452 | 1.6631 | 3.5814 | 2.8150 | 2.6727 | 4.3733 | 4.5896 | 3.9325 | C4 | 2.0126 | 1.3752 | 1.6631 | 2.0393 | 2.0228 | 1.3454 | 2.9711 | 3.1337 | 2.4015 | H5 | 3.4200 | 2.4347 | 3.5814 | 2.0393 | 1.7598 | 1.0070 | 2.8342 | 2.9137 | 2.2104 | H6 | 4.0053 | 3.2009 | 2.8150 | 2.0228 | 1.7598 | 1.0030 | 4.2030 | 4.3942 | 3.6352 | N7 | 3.1675 | 2.2843 | 2.6727 | 1.3454 | 1.0070 | 1.0030 | 3.2420 | 3.4052 | 2.6342 | H8 | 2.3791 | 2.0003 | 4.3733 | 2.9711 | 2.8342 | 4.2030 | 3.2420 | 1.6473 | 1.0157 | H9 | 2.4880 | 1.9784 | 4.5896 | 3.1337 | 2.9137 | 4.3942 | 3.4052 | 1.6473 | 1.0131 | N10 | 2.1042 | 1.4063 | 3.9325 | 2.4015 | 2.2104 | 3.6352 | 2.6342 | 1.0157 | 1.0131 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | C4 | 114.156 | H1 | N2 | N10 | 120.162 | |
N2 | C4 | S3 | 120.770 | N2 | C4 | N7 | 114.197 | |
N2 | N10 | H8 | 110.321 | N2 | N10 | H9 | 108.622 | |
S3 | C4 | N7 | 125.014 | C4 | N2 | N10 | 119.394 | |
C4 | N7 | H5 | 119.512 | C4 | N7 | H6 | 118.205 | |
H5 | N7 | H6 | 122.219 | H8 | N10 | H9 | 108.573 |