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 | 1A |
hartrees | |
---|---|
Energy at 0K | -170.780455 |
Energy at 298.15K | -170.786997 |
HF Energy | -170.146349 |
Nuclear repulsion energy | 82.367100 |
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 | 3872 | 3652 | 33.19 | |||
2 | A | 3660 | 3452 | 10.83 | |||
3 | A | 3557 | 3356 | 3.32 | |||
4 | A | 3176 | 2996 | 18.42 | |||
5 | A | 3093 | 2918 | 41.17 | |||
6 | A | 1667 | 1573 | 31.06 | |||
7 | A | 1533 | 1446 | 0.08 | |||
8 | A | 1435 | 1354 | 29.09 | |||
9 | A | 1400 | 1321 | 0.99 | |||
10 | A | 1374 | 1296 | 6.77 | |||
11 | A | 1172 | 1106 | 45.93 | |||
12 | A | 1118 | 1055 | 26.80 | |||
13 | A | 1023 | 965 | 224.36 | |||
14 | A | 919 | 867 | 3.07 | |||
15 | A | 806 | 760 | 147.38 | |||
16 | A | 480 | 453 | 47.32 | |||
17 | A | 394 | 372 | 84.10 | |||
18 | A | 273 | 258 | 78.67 |
A | B | C |
---|---|---|
1.29438 | 0.31976 | 0.28758 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.223 | -0.159 | -0.020 |
C2 | -0.030 | 0.535 | 0.048 |
O3 | -1.199 | -0.263 | -0.115 |
H4 | 1.290 | -0.704 | -0.870 |
H5 | 1.357 | -0.780 | 0.766 |
H6 | -0.068 | 1.074 | 0.996 |
H7 | -0.078 | 1.254 | -0.766 |
H8 | -1.285 | -0.836 | 0.650 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4340 | 2.4256 | 1.0117 | 1.0113 | 2.0541 | 2.0598 | 2.6826 | C2 | 1.4340 | 1.4248 | 2.0298 | 2.0425 | 1.0909 | 1.0864 | 1.9543 | O3 | 2.4256 | 1.4248 | 2.6375 | 2.7533 | 2.0738 | 1.9950 | 0.9607 | H4 | 1.0117 | 2.0298 | 2.6375 | 1.6397 | 2.9132 | 2.3901 | 2.9930 | H5 | 1.0113 | 2.0425 | 2.7533 | 1.6397 | 2.3500 | 2.9229 | 2.6456 | H6 | 2.0541 | 1.0909 | 2.0738 | 2.9132 | 2.3500 | 1.7708 | 2.2910 | H7 | 2.0598 | 1.0864 | 1.9950 | 2.3901 | 2.9229 | 1.7708 | 2.7985 | H8 | 2.6826 | 1.9543 | 0.9607 | 2.9930 | 2.6456 | 2.2910 | 2.7985 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 116.092 | N1 | C2 | H6 | 108.119 | |
N1 | C2 | H7 | 108.835 | C2 | N1 | H4 | 111.015 | |
C2 | N1 | H5 | 112.141 | C2 | O3 | H8 | 108.449 | |
O3 | C2 | H6 | 110.339 | O3 | C2 | H7 | 104.396 | |
H4 | N1 | H5 | 108.303 | H6 | C2 | H7 | 108.836 |