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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -133.299876 |
Energy at 298.15K | -133.305046 |
HF Energy | -133.012526 |
Nuclear repulsion energy | 70.776499 |
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 | 3764 | 3602 | 19.92 | |||
2 | A | 3627 | 3470 | 24.69 | |||
3 | A | 3285 | 3143 | 21.02 | |||
4 | A | 3195 | 3057 | 8.52 | |||
5 | A | 3179 | 3041 | 14.74 | |||
6 | A | 1748 | 1673 | 99.57 | |||
7 | A | 1710 | 1636 | 69.60 | |||
8 | A | 1516 | 1451 | 2.19 | |||
9 | A | 1380 | 1321 | 13.67 | |||
10 | A | 1316 | 1259 | 43.95 | |||
11 | A | 1081 | 1034 | 23.00 | |||
12 | A | 999 | 955 | 27.39 | |||
13 | A | 987 | 944 | 12.25 | |||
14 | A | 789 | 755 | 87.75 | |||
15 | A | 690 | 660 | 0.32 | |||
16 | A | 467 | 447 | 1.28 | |||
17 | A | 419 | 401 | 258.38 | |||
18 | A | 271 | 260 | 212.85 |
A | B | C |
---|---|---|
1.88665 | 0.32567 | 0.27835 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.270 | -0.199 | 0.011 |
C2 | 0.071 | 0.437 | -0.001 |
N3 | -1.192 | -0.174 | -0.044 |
H4 | 1.352 | -1.286 | 0.019 |
H5 | 2.195 | 0.369 | -0.004 |
H6 | 0.029 | 1.527 | -0.016 |
H7 | -1.260 | -1.177 | 0.052 |
H8 | -2.013 | 0.356 | 0.200 |
C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3574 | 2.4626 | 1.0902 | 1.0859 | 2.1261 | 2.7124 | 3.3351 | C2 | 1.3574 | 1.4034 | 2.1475 | 2.1260 | 1.0910 | 2.0925 | 2.0950 | N3 | 2.4626 | 1.4034 | 2.7776 | 3.4310 | 2.0939 | 1.0103 | 1.0078 | H4 | 1.0902 | 2.1475 | 2.7776 | 1.8570 | 3.1091 | 2.6145 | 3.7494 | H5 | 1.0859 | 2.1260 | 3.4310 | 1.8570 | 2.4572 | 3.7857 | 4.2137 | H6 | 2.1261 | 1.0910 | 2.0939 | 3.1091 | 2.4572 | 2.9964 | 2.3636 | H7 | 2.7124 | 2.0925 | 1.0103 | 2.6145 | 3.7857 | 2.9964 | 1.7155 | H8 | 3.3351 | 2.0950 | 1.0078 | 3.7494 | 4.2137 | 2.3636 | 1.7155 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 126.240 | C1 | C2 | H6 | 120.145 | |
C2 | C1 | H4 | 122.286 | C2 | C1 | H5 | 120.544 | |
C2 | N3 | H7 | 119.314 | C2 | N3 | H8 | 119.765 | |
N3 | C2 | H6 | 113.573 | H4 | C1 | H5 | 117.164 | |
H7 | N3 | H8 | 116.433 |