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 | -48.484529 |
Energy at 298.15K | -48.489006 |
HF Energy | -48.042068 |
Nuclear repulsion energy | 65.683918 |
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' | 3225 | 3116 | 20.24 | |||
2 | A' | 3056 | 2953 | 28.20 | |||
3 | A' | 1516 | 1465 | 7.98 | |||
4 | A' | 1464 | 1415 | 2.52 | |||
5 | A' | 1315 | 1270 | 68.83 | |||
6 | A' | 1162 | 1123 | 7.06 | |||
7 | A' | 951 | 919 | 196.48 | |||
8 | A' | 784 | 757 | 110.40 | |||
9 | A' | 643 | 621 | 123.88 | |||
10 | A' | 306 | 295 | 1.86 | |||
11 | A" | 3173 | 3066 | 49.81 | |||
12 | A" | 1500 | 1449 | 9.44 | |||
13 | A" | 1138 | 1100 | 0.99 | |||
14 | A" | 325 | 314 | 5.43 | |||
15 | A" | 191 | 184 | 0.44 |
A | B | C |
---|---|---|
0.60713 | 0.22211 | 0.16800 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.398 | 0.360 | 0.000 |
O2 | 0.000 | 0.932 | 0.000 |
H3 | 2.028 | 1.264 | 0.000 |
H4 | 1.560 | -0.254 | 0.908 |
H5 | 1.560 | -0.254 | -0.908 |
N6 | -1.112 | -0.038 | 0.000 |
O7 | -0.719 | -1.263 | 0.000 |
C1 | O2 | H3 | H4 | H5 | N6 | O7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5106 | 1.1020 | 1.1074 | 1.1074 | 2.5410 | 2.6671 | O2 | 1.5106 | 2.0545 | 2.1592 | 2.1592 | 1.4755 | 2.3093 | H3 | 1.1020 | 2.0545 | 1.8294 | 1.8294 | 3.3986 | 3.7320 | H4 | 1.1074 | 2.1592 | 1.8294 | 1.8157 | 2.8295 | 2.6523 | H5 | 1.1074 | 2.1592 | 1.8294 | 1.8157 | 2.8295 | 2.6523 | N6 | 2.5410 | 1.4755 | 3.3986 | 2.8295 | 2.8295 | 1.2857 | O7 | 2.6671 | 2.3093 | 3.7320 | 2.6523 | 2.6523 | 1.2857 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | O2 | N6 | 116.622 | O2 | C1 | H3 | 102.572 | |
O2 | C1 | H4 | 110.174 | O2 | C1 | H5 | 110.174 | |
O2 | N6 | O7 | 113.338 | H3 | C1 | H4 | 111.787 | |
H3 | C1 | H5 | 111.787 | H4 | C1 | H5 | 110.126 |
Electronic state