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 | -170.722094 |
Energy at 298.15K | -170.728708 |
HF Energy | -170.147528 |
Nuclear repulsion energy | 83.024785 |
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 | 4051 | 3743 | 40.24 | |||
2 | A | 3757 | 3472 | 8.90 | |||
3 | A | 3668 | 3389 | 3.46 | |||
4 | A | 3229 | 2983 | 24.28 | |||
5 | A | 3155 | 2915 | 48.08 | |||
6 | A | 1732 | 1600 | 33.64 | |||
7 | A | 1586 | 1465 | 0.04 | |||
8 | A | 1494 | 1380 | 41.13 | |||
9 | A | 1450 | 1340 | 0.09 | |||
10 | A | 1431 | 1322 | 10.07 | |||
11 | A | 1212 | 1120 | 55.16 | |||
12 | A | 1161 | 1073 | 42.04 | |||
13 | A | 1100 | 1017 | 201.97 | |||
14 | A | 949 | 877 | 3.00 | |||
15 | A | 852 | 787 | 146.24 | |||
16 | A | 502 | 464 | 47.72 | |||
17 | A | 392 | 362 | 88.64 | |||
18 | A | 278 | 257 | 81.46 |
A | B | C |
---|---|---|
1.30676 | 0.32585 | 0.29243 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 1.213 | -0.158 | -0.018 |
C2 | -0.036 | 0.533 | 0.047 |
O3 | -1.184 | -0.264 | -0.115 |
H4 | 1.290 | -0.690 | -0.865 |
H5 | 1.348 | -0.777 | 0.759 |
H6 | -0.078 | 1.069 | 0.991 |
H7 | -0.079 | 1.254 | -0.757 |
H8 | -1.280 | -0.839 | 0.634 |
N1 | C2 | O3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
N1 | 1.4291 | 2.4016 | 1.0033 | 1.0030 | 2.0471 | 2.0516 | 2.6651 | C2 | 1.4291 | 1.4072 | 2.0218 | 2.0342 | 1.0856 | 1.0811 | 1.9421 | O3 | 2.4016 | 1.4072 | 2.6201 | 2.7271 | 2.0547 | 1.9844 | 0.9484 | H4 | 1.0033 | 2.0218 | 2.6201 | 1.6274 | 2.9001 | 2.3803 | 2.9783 | H5 | 1.0030 | 2.0342 | 2.7271 | 1.6274 | 2.3442 | 2.9087 | 2.6311 | H6 | 2.0471 | 1.0856 | 2.0547 | 2.9001 | 2.3442 | 1.7577 | 2.2823 | H7 | 2.0516 | 1.0811 | 1.9844 | 2.3803 | 2.9087 | 1.7577 | 2.7846 | H8 | 2.6651 | 1.9421 | 0.9484 | 2.9783 | 2.6311 | 2.2823 | 2.7846 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | O3 | 115.720 | N1 | C2 | H6 | 108.220 | |
N1 | C2 | H7 | 108.840 | C2 | N1 | H4 | 111.241 | |
C2 | N1 | H5 | 112.344 | C2 | O3 | H8 | 109.530 | |
O3 | C2 | H6 | 110.367 | O3 | C2 | H7 | 105.022 | |
H4 | N1 | H5 | 108.415 | H6 | C2 | H7 | 108.438 |