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 | -170.327257 |
Energy at 298.15K | -170.329630 |
HF Energy | -169.765973 |
Nuclear repulsion energy | 89.956459 |
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' | 3324 | 3119 | 2.72 | |||
2 | A' | 3262 | 3061 | 0.77 | |||
3 | A' | 3231 | 3032 | 0.24 | |||
4 | A' | 2443 | 2292 | 2.86 | |||
5 | A' | 1738 | 1630 | 2.05 | |||
6 | A' | 1490 | 1398 | 4.77 | |||
7 | A' | 1358 | 1274 | 0.32 | |||
8 | A' | 1145 | 1074 | 4.11 | |||
9 | A' | 904 | 849 | 1.40 | |||
10 | A' | 582 | 546 | 0.03 | |||
11 | A' | 239 | 224 | 3.22 | |||
12 | A" | 1014 | 952 | 32.26 | |||
13 | A" | 980 | 920 | 30.73 | |||
14 | A" | 705 | 661 | 10.83 | |||
15 | A" | 348 | 327 | 0.64 |
A | B | C |
---|---|---|
1.65324 | 0.16537 | 0.15033 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -0.576 | -0.539 | 0.000 |
N2 | -1.076 | -1.585 | 0.000 |
C3 | 0.000 | 0.783 | 0.000 |
H4 | -0.706 | 1.608 | 0.000 |
C5 | 1.323 | 0.980 | 0.000 |
H6 | 2.027 | 0.155 | 0.000 |
H7 | 1.734 | 1.984 | 0.000 |
C1 | N2 | C3 | H4 | C5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.1598 | 1.4418 | 2.1509 | 2.4314 | 2.6943 | 3.4201 | N2 | 1.1598 | 2.6011 | 3.2146 | 3.5120 | 3.5581 | 4.5422 | C3 | 1.4418 | 2.6011 | 1.0859 | 1.3373 | 2.1226 | 2.1088 | H4 | 2.1509 | 3.2146 | 1.0859 | 2.1236 | 3.0957 | 2.4682 | C5 | 2.4314 | 3.5120 | 1.3373 | 2.1236 | 1.0852 | 1.0846 | H6 | 2.6943 | 3.5581 | 2.1226 | 3.0957 | 1.0852 | 1.8525 | H7 | 3.4201 | 4.5422 | 2.1088 | 2.4682 | 1.0846 | 1.8525 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | H4 | 115.911 | C1 | C3 | C5 | 122.014 | |
N2 | C1 | C3 | 177.991 | C3 | C5 | H6 | 122.031 | |
C3 | C5 | H7 | 120.727 | H4 | C3 | C5 | 122.074 | |
H6 | C5 | H7 | 117.242 |