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 | -133.594822 |
Energy at 298.15K | -133.600298 |
HF Energy | -133.082789 |
Nuclear repulsion energy | 71.537839 |
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 | 3721 | 3514 | 17.52 | |||
2 | A | 3606 | 3406 | 14.50 | |||
3 | A | 3334 | 3149 | 5.03 | |||
4 | A | 3237 | 3057 | 4.91 | |||
5 | A | 3224 | 3045 | 6.64 | |||
6 | A | 1734 | 1638 | 101.65 | |||
7 | A | 1663 | 1571 | 24.36 | |||
8 | A | 1467 | 1385 | 1.38 | |||
9 | A | 1353 | 1278 | 6.95 | |||
10 | A | 1306 | 1234 | 25.47 | |||
11 | A | 1090 | 1029 | 9.76 | |||
12 | A | 1027 | 970 | 20.87 | |||
13 | A | 970 | 916 | 1.14 | |||
14 | A | 833 | 787 | 54.82 | |||
15 | A | 755 | 713 | 83.35 | |||
16 | A | 645 | 610 | 204.89 | |||
17 | A | 466 | 440 | 3.94 | |||
18 | A | 354 | 334 | 47.78 |
A | B | C |
---|---|---|
1.88227 | 0.33471 | 0.28714 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 1.247 | -0.199 | 0.018 |
C2 | 0.069 | 0.433 | -0.002 |
N3 | -1.188 | -0.168 | -0.096 |
H4 | 1.316 | -1.279 | 0.025 |
H5 | 2.166 | 0.366 | 0.003 |
H6 | 0.030 | 1.517 | -0.014 |
H7 | -1.183 | -1.149 | 0.146 |
H8 | -1.908 | 0.316 | 0.418 |
C1 | C2 | N3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.3374 | 2.4382 | 1.0826 | 1.0789 | 2.1037 | 2.6126 | 3.2221 | C2 | 1.3374 | 1.3960 | 2.1183 | 2.0988 | 1.0851 | 2.0221 | 2.0240 | N3 | 2.4382 | 1.3960 | 2.7421 | 3.3981 | 2.0811 | 1.0102 | 1.0085 | H4 | 1.0826 | 2.1183 | 2.7421 | 1.8523 | 3.0778 | 2.5054 | 3.6186 | H5 | 1.0789 | 2.0988 | 3.3981 | 1.8523 | 2.4261 | 3.6788 | 4.0957 | H6 | 2.1037 | 1.0851 | 2.0811 | 3.0778 | 2.4261 | 2.9334 | 2.3210 | H7 | 2.6126 | 2.0221 | 1.0102 | 2.5054 | 3.6788 | 2.9334 | 1.6569 | H8 | 3.2221 | 2.0240 | 1.0085 | 3.6186 | 4.0957 | 2.3210 | 1.6569 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N3 | 126.240 | C1 | C2 | H6 | 120.193 | |
C2 | C1 | H4 | 121.815 | C2 | C1 | H5 | 120.211 | |
C2 | N3 | H7 | 113.393 | C2 | N3 | H8 | 113.673 | |
N3 | C2 | H6 | 113.432 | H4 | C1 | H5 | 117.959 | |
H7 | N3 | H8 | 110.329 |