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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -568.248618 |
Energy at 298.15K | |
HF Energy | -567.383477 |
Nuclear repulsion energy | 205.448539 |
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' | 3287 | 3132 | 1.49 | 132.07 | 0.16 | 0.28 |
2 | A' | 3259 | 3105 | 0.63 | 98.57 | 0.25 | 0.40 |
3 | A' | 3251 | 3098 | 2.05 | 90.60 | 0.47 | 0.64 |
4 | A' | 1474 | 1404 | 13.75 | 7.98 | 0.25 | 0.40 |
5 | A' | 1388 | 1323 | 25.32 | 26.28 | 0.19 | 0.32 |
6 | A' | 1357 | 1293 | 4.18 | 2.72 | 0.63 | 0.77 |
7 | A' | 1254 | 1195 | 10.36 | 2.99 | 0.20 | 0.34 |
8 | A' | 1157 | 1102 | 5.53 | 6.31 | 0.18 | 0.30 |
9 | A' | 1061 | 1011 | 5.54 | 16.12 | 0.08 | 0.15 |
10 | A' | 904 | 862 | 9.41 | 11.13 | 0.04 | 0.08 |
11 | A' | 892 | 850 | 40.87 | 10.57 | 0.09 | 0.16 |
12 | A' | 780 | 743 | 0.78 | 2.83 | 0.73 | 0.85 |
13 | A' | 623 | 593 | 0.27 | 7.39 | 0.25 | 0.40 |
14 | A" | 889 | 847 | 2.06 | 0.05 | 0.75 | 0.86 |
15 | A" | 788 | 751 | 61.72 | 0.00 | 0.75 | 0.86 |
16 | A" | 719 | 685 | 10.48 | 0.20 | 0.75 | 0.86 |
17 | A" | 618 | 589 | 11.69 | 0.12 | 0.75 | 0.86 |
18 | A" | 476 | 454 | 0.17 | 0.25 | 0.75 | 0.86 |
A | B | C |
---|---|---|
0.28645 | 0.18355 | 0.11187 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
S1 | 0.000 | 1.178 | 0.000 |
C2 | -1.198 | -0.056 | 0.000 |
C3 | 1.216 | -0.021 | 0.000 |
N4 | -0.730 | -1.286 | 0.000 |
C5 | 0.635 | -1.268 | 0.000 |
H6 | -2.249 | 0.189 | 0.000 |
H7 | 2.263 | 0.234 | 0.000 |
H8 | 1.180 | -2.199 | 0.000 |
S1 | C2 | C3 | N4 | C5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
S1 | 1.7201 | 1.7078 | 2.5699 | 2.5265 | 2.4568 | 2.4519 | 3.5772 | C2 | 1.7201 | 2.4146 | 1.3157 | 2.1968 | 1.0790 | 3.4730 | 3.2008 | C3 | 1.7078 | 2.4146 | 2.3215 | 1.3756 | 3.4715 | 1.0770 | 2.1786 | N4 | 2.5699 | 1.3157 | 2.3215 | 1.3650 | 2.1169 | 3.3568 | 2.1169 | C5 | 2.5265 | 2.1968 | 1.3756 | 1.3650 | 3.2304 | 2.2146 | 1.0793 | H6 | 2.4568 | 1.0790 | 3.4715 | 2.1169 | 3.2304 | 4.5119 | 4.1781 | H7 | 2.4519 | 3.4730 | 1.0770 | 3.3568 | 2.2146 | 4.5119 | 2.6632 | H8 | 3.5772 | 3.2008 | 2.1786 | 2.1169 | 1.0793 | 4.1781 | 2.6632 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
S1 | C2 | N4 | 115.023 | S1 | C2 | H6 | 121.024 | |
S1 | C3 | C5 | 109.571 | S1 | C3 | H7 | 121.734 | |
C2 | S1 | C3 | 89.563 | C2 | N4 | C5 | 110.052 | |
C3 | C5 | N4 | 115.790 | C3 | C5 | H8 | 124.664 | |
N4 | C2 | H6 | 123.953 | N4 | C5 | H8 | 119.546 | |
C5 | C3 | H7 | 128.695 |