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 | -95.742898 |
Energy at 298.15K | -95.748505 |
HF Energy | -95.255553 |
Nuclear repulsion energy | 42.059253 |
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' | 3519 | 3391 | ||||
2 | A' | 3085 | 2973 | ||||
3 | A' | 3013 | 2903 | ||||
4 | A' | 1667 | 1607 | ||||
5 | A' | 1520 | 1465 | ||||
6 | A' | 1463 | 1410 | ||||
7 | A' | 1186 | 1143 | ||||
8 | A' | 1069 | 1030 | ||||
9 | A' | 851 | 820 | ||||
10 | A" | 3587 | 3457 | ||||
11 | A" | 3113 | 3000 | ||||
12 | A" | 1539 | 1483 | ||||
13 | A" | 1358 | 1309 | ||||
14 | A" | 974 | 938 | ||||
15 | A" | 284 | 274 |
A | B | C |
---|---|---|
3.46756 | 0.76146 | 0.73238 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.051 | 0.705 | 0.000 |
N2 | 0.051 | -0.759 | 0.000 |
H3 | -0.943 | 1.165 | 0.000 |
H4 | 0.589 | 1.061 | 0.877 |
H5 | 0.589 | 1.061 | -0.877 |
H6 | -0.448 | -1.105 | -0.809 |
H7 | -0.448 | -1.105 | 0.809 |
C1 | N2 | H3 | H4 | H5 | H6 | H7 | |
---|---|---|---|---|---|---|---|
C1 | 1.4640 | 1.0944 | 1.0890 | 1.0890 | 2.0444 | 2.0444 | N2 | 1.4640 | 2.1646 | 2.0902 | 2.0902 | 1.0115 | 1.0115 | H3 | 1.0944 | 2.1646 | 1.7685 | 1.7685 | 2.4592 | 2.4592 | H4 | 1.0890 | 2.0902 | 1.7685 | 1.7545 | 2.9339 | 2.4019 | H5 | 1.0890 | 2.0902 | 1.7685 | 1.7545 | 2.4019 | 2.9339 | H6 | 2.0444 | 1.0115 | 2.4592 | 2.9339 | 2.4019 | 1.6179 | H7 | 2.0444 | 1.0115 | 2.4592 | 2.4019 | 2.9339 | 1.6179 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | N2 | H6 | 110.003 | C1 | N2 | H7 | 110.003 | |
N2 | C1 | H3 | 114.809 | N2 | C1 | H4 | 109.032 | |
N2 | C1 | H5 | 109.032 | H3 | C1 | H4 | 108.190 | |
H3 | C1 | H5 | 108.190 | H4 | C1 | H5 | 107.335 | |
H6 | N2 | H7 | 106.207 |