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 | -603.535233 |
Energy at 298.15K | -603.542515 |
HF Energy | -603.535233 |
Nuclear repulsion energy | 224.483138 |
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 | 3682 | 3631 | 65.70 | |||
2 | A | 3510 | 3460 | 21.86 | |||
3 | A | 3503 | 3454 | 28.51 | |||
4 | A | 3480 | 3431 | 2.62 | |||
5 | A | 3391 | 3343 | 5.35 | |||
6 | A | 1657 | 1634 | 26.84 | |||
7 | A | 1566 | 1544 | 209.41 | |||
8 | A | 1467 | 1447 | 154.40 | |||
9 | A | 1416 | 1396 | 22.54 | |||
10 | A | 1284 | 1266 | 2.90 | |||
11 | A | 1260 | 1243 | 176.88 | |||
12 | A | 1132 | 1117 | 35.71 | |||
13 | A | 982 | 968 | 33.03 | |||
14 | A | 877 | 865 | 74.20 | |||
15 | A | 804 | 792 | 44.55 | |||
16 | A | 648 | 639 | 3.12 | |||
17 | A | 594 | 586 | 1.66 | |||
18 | A | 509 | 502 | 13.36 | |||
19 | A | 489 | 482 | 27.85 | |||
20 | A | 380 | 374 | 9.08 | |||
21 | A | 351 | 347 | 139.16 | |||
22 | A | 287 | 283 | 24.26 | |||
23 | A | 100 | 99 | 7.42 | |||
24 | A | 57 | 57 | 73.96 |
A | B | C |
---|---|---|
0.29796 | 0.08638 | 0.06780 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -0.609 | -1.669 | 0.035 |
N2 | -0.865 | -0.698 | -0.095 |
S3 | 1.757 | -0.365 | 0.019 |
C4 | 0.177 | 0.190 | -0.022 |
H5 | -1.149 | 1.749 | -0.038 |
H6 | 0.560 | 2.178 | 0.001 |
N7 | -0.173 | 1.492 | -0.004 |
H8 | -2.583 | -0.584 | 0.931 |
H9 | -2.756 | -0.654 | -0.711 |
N10 | -2.196 | -0.268 | 0.043 |
H1 | N2 | S3 | C4 | H5 | H6 | N7 | H8 | H9 | N10 | |
---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.0124 | 2.7020 | 2.0186 | 3.4603 | 4.0208 | 3.1905 | 2.4235 | 2.4889 | 2.1168 | N2 | 1.0124 | 2.6461 | 1.3707 | 2.4633 | 3.2110 | 2.2980 | 2.0036 | 1.9895 | 1.4056 | S3 | 2.7020 | 2.6461 | 1.6754 | 3.5943 | 2.8115 | 2.6787 | 4.4402 | 4.5815 | 3.9549 | C4 | 2.0186 | 1.3707 | 1.6754 | 2.0468 | 2.0253 | 1.3485 | 3.0202 | 3.1291 | 2.4178 | H5 | 3.4603 | 2.4633 | 3.5943 | 2.0468 | 1.7623 | 1.0098 | 2.9039 | 2.9682 | 2.2733 | H6 | 4.0208 | 3.2110 | 2.8115 | 2.0253 | 1.7623 | 1.0042 | 4.2857 | 4.4187 | 3.6850 | N7 | 3.1905 | 2.2980 | 2.6787 | 1.3485 | 1.0098 | 1.0042 | 3.3147 | 3.4318 | 2.6815 | H8 | 2.4235 | 2.0036 | 4.4402 | 3.0202 | 2.9039 | 4.2857 | 3.3147 | 1.6530 | 1.0184 | H9 | 2.4889 | 1.9895 | 4.5815 | 3.1291 | 2.9682 | 4.4187 | 3.4318 | 1.6530 | 1.0162 | N10 | 2.1168 | 1.4056 | 3.9549 | 2.4178 | 2.2733 | 3.6850 | 2.6815 | 1.0184 | 1.0162 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | N2 | C4 | 115.166 | H1 | N2 | N10 | 121.222 | |
N2 | C4 | S3 | 120.052 | N2 | C4 | N7 | 115.839 | |
N2 | N10 | H8 | 110.645 | N2 | N10 | H9 | 109.757 | |
S3 | C4 | N7 | 124.109 | C4 | N2 | N10 | 121.884 | |
C4 | N7 | H5 | 119.692 | C4 | N7 | H6 | 118.187 | |
H5 | N7 | H6 | 122.002 | H8 | N10 | H9 | 108.474 |