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 | -36.471905 |
Energy at 298.15K | -36.476340 |
HF Energy | -36.032187 |
Nuclear repulsion energy | 55.352663 |
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' | 3200 | 3092 | 21.00 | |||
2 | A' | 3034 | 2932 | 71.15 | |||
3 | A' | 2498 | 2414 | 111.36 | |||
4 | A' | 1523 | 1472 | 17.79 | |||
5 | A' | 1466 | 1416 | 9.92 | |||
6 | A' | 1165 | 1126 | 133.05 | |||
7 | A' | 1133 | 1095 | 0.09 | |||
8 | A' | 801 | 774 | 4.19 | |||
9 | A' | 611 | 590 | 11.85 | |||
10 | A' | 214 | 207 | 12.25 | |||
11 | A" | 3138 | 3033 | 63.02 | |||
12 | A" | 1507 | 1456 | 7.02 | |||
13 | A" | 1111 | 1074 | 0.27 | |||
14 | A" | 391 | 378 | 1.76 | |||
15 | A" | 177 | 171 | 2.91 |
A | B | C |
---|---|---|
1.57667 | 0.15407 | 0.14437 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.199 | -1.672 | 0.000 |
N2 | 0.650 | -0.396 | 0.000 |
N3 | 0.000 | 0.757 | 0.000 |
N4 | -0.319 | 1.924 | 0.000 |
H5 | 0.545 | -2.485 | 0.000 |
H6 | -0.832 | -1.739 | 0.910 |
H7 | -0.832 | -1.739 | -0.910 |
C1 | N2 | N3 | N4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.5325 | 2.4369 | 3.5973 | 1.1029 | 1.1102 | 1.1102 | N2 | 1.5325 | 1.3234 | 2.5138 | 2.0919 | 2.1973 | 2.1973 | N3 | 2.4369 | 1.3234 | 1.2095 | 3.2878 | 2.7843 | 2.7843 | N4 | 3.5973 | 2.5138 | 1.2095 | 4.4928 | 3.8090 | 3.8090 | H5 | 1.1029 | 2.0919 | 3.2878 | 4.4928 | 1.8113 | 1.8113 | H6 | 1.1102 | 2.1973 | 2.7843 | 3.8090 | 1.8113 | 1.8196 | H7 | 1.1102 | 2.1973 | 2.7843 | 3.8090 | 1.8113 | 1.8196 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | N3 | 116.949 | N2 | C1 | H5 | 103.884 | |
N2 | C1 | H6 | 111.500 | N2 | C1 | H7 | 111.500 | |
N2 | N3 | N4 | 165.901 | H5 | C1 | H6 | 109.860 | |
H5 | C1 | H7 | 109.860 | H6 | C1 | H7 | 110.072 |