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 | -132.276912 |
Energy at 298.15K | -132.279626 |
HF Energy | -131.819926 |
Nuclear repulsion energy | 63.080926 |
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' | 3408 | 3231 | 2.34 | |||
2 | A' | 3394 | 3217 | 14.38 | |||
3 | A' | 1756 | 1664 | 8.26 | |||
4 | A' | 1353 | 1283 | 10.32 | |||
5 | A' | 1083 | 1027 | 1.22 | |||
6 | A' | 896 | 849 | 26.87 | |||
7 | A' | 562 | 533 | 91.18 | |||
8 | A" | 3350 | 3176 | 16.94 | |||
9 | A" | 1147 | 1088 | 42.05 | |||
10 | A" | 993 | 941 | 13.99 | |||
11 | A" | 746 | 708 | 8.49 | |||
12 | A" | 522 | 494 | 3.71 |
A | B | C |
---|---|---|
1.05658 | 0.80306 | 0.47878 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -0.032 | 0.902 | 0.000 |
C2 | -0.032 | -0.478 | 0.640 |
C3 | -0.032 | -0.478 | -0.640 |
H4 | 0.940 | 1.222 | 0.000 |
H5 | -0.162 | -0.901 | 1.615 |
H6 | -0.162 | -0.901 | -1.615 |
N1 | C2 | C3 | H4 | H5 | H6 | |
---|---|---|---|---|---|---|
N1 | 1.5214 | 1.5214 | 1.0237 | 2.4244 | 2.4244 | C2 | 1.5214 | 1.2797 | 2.0607 | 1.0712 | 2.2983 | C3 | 1.5214 | 1.2797 | 2.0607 | 2.2983 | 1.0712 | H4 | 1.0237 | 2.0607 | 2.0607 | 2.8866 | 2.8866 | H5 | 2.4244 | 1.0712 | 2.2983 | 2.8866 | 3.2310 | H6 | 2.4244 | 2.2983 | 1.0712 | 2.8866 | 3.2310 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 65.129 | N1 | C2 | H5 | 137.824 | |
N1 | C3 | C2 | 65.129 | N1 | C3 | H6 | 137.824 | |
C2 | N1 | C3 | 49.741 | C2 | N1 | H4 | 106.480 | |
C2 | C3 | H6 | 155.617 | C3 | N1 | H4 | 106.480 | |
C3 | C2 | H5 | 155.617 |