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 | -170.410451 |
Energy at 298.15K | -170.412814 |
HF Energy | -169.780134 |
Nuclear repulsion energy | 89.812295 |
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' | 3331 | 3146 | 0.23 | |||
2 | A' | 3257 | 3076 | 1.07 | |||
3 | A' | 3225 | 3046 | 0.15 | |||
4 | A' | 2202 | 2080 | 1.33 | |||
5 | A' | 1672 | 1580 | 2.52 | |||
6 | A' | 1456 | 1375 | 5.37 | |||
7 | A' | 1327 | 1253 | 0.25 | |||
8 | A' | 1113 | 1051 | 2.49 | |||
9 | A' | 887 | 837 | 0.68 | |||
10 | A' | 565 | 534 | 0.10 | |||
11 | A' | 231 | 218 | 3.30 | |||
12 | A" | 1028 | 970 | 22.26 | |||
13 | A" | 984 | 929 | 26.71 | |||
14 | A" | 714 | 674 | 8.92 | |||
15 | A" | 349 | 329 | 0.63 |
A | B | C |
---|---|---|
1.65791 | 0.16499 | 0.15006 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.581 | -0.526 | 0.000 |
N2 | -1.073 | -1.587 | 0.000 |
C3 | 0.000 | 0.782 | 0.000 |
H4 | -0.698 | 1.610 | 0.000 |
C5 | 1.323 | 0.974 | 0.000 |
H6 | 2.018 | 0.144 | 0.000 |
H7 | 1.736 | 1.974 | 0.000 |
C1 | N2 | C3 | H4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.1690 | 1.4317 | 2.1395 | 2.4241 | 2.6841 | 3.4089 | N2 | 1.1690 | 2.6007 | 3.2188 | 3.5067 | 3.5423 | 4.5353 | C3 | 1.4317 | 2.6007 | 1.0829 | 1.3371 | 2.1166 | 2.1059 | H4 | 2.1395 | 3.2188 | 1.0829 | 2.1194 | 3.0867 | 2.4616 | C5 | 2.4241 | 3.5067 | 1.3371 | 2.1194 | 1.0822 | 1.0821 | H6 | 2.6841 | 3.5423 | 2.1166 | 3.0867 | 1.0822 | 1.8514 | H7 | 3.4089 | 4.5353 | 2.1059 | 2.4616 | 1.0821 | 1.8514 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H4 | 115.907 | C1 | C3 | C5 | 122.173 | |
N2 | C1 | C3 | 179.079 | C3 | C5 | H6 | 121.713 | |
C3 | C5 | H7 | 120.668 | H4 | C3 | C5 | 121.920 | |
H6 | C5 | H7 | 117.618 |