Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | CS cis | 1A' |
hartrees | |
---|---|
Energy at 0K | -244.051151 |
Energy at 298.15K | -244.055602 |
HF Energy | -243.569697 |
Nuclear repulsion energy | 116.913203 |
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' | 3215 | 3096 | 10.66 | |||
2 | A' | 3046 | 2934 | 20.81 | |||
3 | A' | 1527 | 1470 | 9.07 | |||
4 | A' | 1471 | 1417 | 3.02 | |||
5 | A' | 1286 | 1238 | 60.27 | |||
6 | A' | 1164 | 1121 | 5.20 | |||
7 | A' | 936 | 902 | 161.43 | |||
8 | A' | 770 | 742 | 90.33 | |||
9 | A' | 611 | 588 | 189.92 | |||
10 | A' | 308 | 296 | 1.22 | |||
11 | A" | 3158 | 3042 | 35.02 | |||
12 | A" | 1514 | 1458 | 12.02 | |||
13 | A" | 1143 | 1100 | 0.90 | |||
14 | A" | 329 | 317 | 5.43 | |||
15 | A" | 188 | 181 | 0.45 |
A | B | C |
---|---|---|
0.61216 | 0.22420 | 0.16952 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.390 | 0.357 | 0.000 |
O2 | 0.000 | 0.934 | 0.000 |
H3 | 2.023 | 1.252 | 0.000 |
H4 | 1.552 | -0.255 | 0.902 |
H5 | 1.552 | -0.255 | -0.902 |
N6 | -1.110 | -0.046 | 0.000 |
O7 | -0.713 | -1.253 | 0.000 |
C1 | O2 | H3 | H4 | H5 | N6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5053 | 1.0963 | 1.1017 | 1.1017 | 2.5325 | 2.6484 | O2 | 1.5053 | 2.0478 | 2.1530 | 2.1530 | 1.4804 | 2.3000 | H3 | 1.0963 | 2.0478 | 1.8180 | 1.8180 | 3.3911 | 3.7093 | H4 | 1.1017 | 2.1530 | 1.8180 | 1.8043 | 2.8186 | 2.6346 | H5 | 1.1017 | 2.1530 | 1.8180 | 1.8043 | 2.8186 | 2.6346 | N6 | 2.5325 | 1.4804 | 3.3911 | 2.8186 | 2.8186 | 1.2708 | O7 | 2.6484 | 2.3000 | 3.7093 | 2.6346 | 2.6346 | 1.2708 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | N6 | 116.028 | O2 | C1 | H3 | 102.697 | |
O2 | C1 | H4 | 110.389 | O2 | C1 | H5 | 110.389 | |
O2 | N6 | O7 | 113.216 | H3 | C1 | H4 | 111.615 | |
H3 | C1 | H5 | 111.615 | H4 | C1 | H5 | 109.951 |
Electronic state