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 cis | 1A' |
hartrees | |
---|---|
Energy at 0K | -244.338023 |
Energy at 298.15K | -244.342851 |
HF Energy | -243.664696 |
Nuclear repulsion energy | 123.816708 |
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' | 3254 | 3053 | 7.19 | |||
2 | A' | 3129 | 2936 | 11.87 | |||
3 | A' | 1768 | 1659 | 122.61 | |||
4 | A' | 1554 | 1458 | 8.72 | |||
5 | A' | 1508 | 1415 | 1.61 | |||
6 | A' | 1239 | 1163 | 0.94 | |||
7 | A' | 1109 | 1041 | 191.93 | |||
8 | A' | 932 | 874 | 98.73 | |||
9 | A' | 787 | 739 | 45.88 | |||
10 | A' | 386 | 363 | 3.84 | |||
11 | A" | 3212 | 3014 | 17.84 | |||
12 | A" | 1543 | 1448 | 8.58 | |||
13 | A" | 1202 | 1128 | 1.52 | |||
14 | A" | 360 | 338 | 3.37 | |||
15 | A" | 238 | 223 | 0.30 |
A | B | C |
---|---|---|
0.67770 | 0.25446 | 0.19173 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.316 | 0.301 | 0.000 |
O2 | 0.000 | 0.873 | 0.000 |
H3 | 1.982 | 1.162 | 0.000 |
H4 | 1.475 | -0.310 | 0.891 |
H5 | 1.475 | -0.310 | -0.891 |
N6 | -1.027 | -0.011 | 0.000 |
O7 | -0.705 | -1.157 | 0.000 |
C1 | O2 | H3 | H4 | H5 | N6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4348 | 1.0881 | 1.0924 | 1.0924 | 2.3629 | 2.4918 | O2 | 1.4348 | 2.0024 | 2.0908 | 2.0908 | 1.3550 | 2.1492 | H3 | 1.0881 | 2.0024 | 1.7935 | 1.7935 | 3.2286 | 3.5487 | H4 | 1.0924 | 2.0908 | 1.7935 | 1.7824 | 2.6726 | 2.5029 | H5 | 1.0924 | 2.0908 | 1.7935 | 1.7824 | 2.6726 | 2.5029 | N6 | 2.3629 | 1.3550 | 3.2286 | 2.6726 | 2.6726 | 1.1902 | O7 | 2.4918 | 2.1492 | 3.5487 | 2.5029 | 2.5029 | 1.1902 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | N6 | 115.746 | O2 | C1 | H3 | 104.225 | |
O2 | C1 | H4 | 110.924 | O2 | C1 | H5 | 110.924 | |
O2 | N6 | O7 | 115.071 | H3 | C1 | H4 | 110.681 | |
H3 | C1 | H5 | 110.681 | H4 | C1 | H5 | 109.336 |