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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -185.961542 |
Energy at 298.15K | -185.968864 |
HF Energy | -185.703254 |
Nuclear repulsion energy | 117.255371 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3557 | 3162 | 0.01 | |||
2 | A1 | 3354 | 2982 | 0.03 | |||
3 | A1 | 1690 | 1502 | 0.11 | |||
4 | A1 | 1575 | 1400 | 3.63 | |||
5 | A1 | 1385 | 1231 | 0.44 | |||
6 | A1 | 1159 | 1031 | 4.66 | |||
7 | A1 | 913 | 812 | 1.22 | |||
8 | A1 | 381 | 338 | 0.04 | |||
9 | A2 | 3533 | 3141 | 0.00 | |||
10 | A2 | 1703 | 1514 | 0.00 | |||
11 | A2 | 1152 | 1024 | 0.00 | |||
12 | A2 | 442 | 393 | 0.00 | |||
13 | A2 | 130 | 115 | 0.00 | |||
14 | B1 | 3533 | 3140 | 2.34 | |||
15 | B1 | 1718 | 1528 | 8.24 | |||
16 | B1 | 1038 | 923 | 3.36 | |||
17 | B1 | 253 | 225 | 0.18 | |||
18 | B2 | 3556 | 3161 | 0.80 | |||
19 | B2 | 3352 | 2980 | 0.44 | |||
20 | B2 | 1688 | 1500 | 2.89 | |||
21 | B2 | 1558 | 1385 | 6.54 | |||
22 | B2 | 1254 | 1115 | 3.05 | |||
23 | B2 | 1034 | 919 | 6.97 | |||
24 | B2 | 622 | 553 | 0.07 |
A | B | C |
---|---|---|
0.48173 | 0.21379 | 0.15711 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.672 | 0.839 |
N2 | 0.000 | -0.672 | 0.839 |
C3 | 0.000 | 1.379 | -0.544 |
C4 | 0.000 | -1.379 | -0.544 |
H5 | 0.000 | 2.466 | -0.348 |
H6 | 0.000 | -2.466 | -0.348 |
H7 | 0.901 | 1.115 | -1.129 |
H8 | -0.901 | 1.115 | -1.129 |
H9 | -0.901 | -1.115 | -1.129 |
H10 | 0.901 | -1.115 | -1.129 |
N1 | N2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3443 | 1.5530 | 2.4739 | 2.1505 | 3.3547 | 2.2091 | 2.2091 | 2.8067 | 2.8067 | N2 | 1.3443 | 2.4739 | 1.5530 | 3.3547 | 2.1505 | 2.8067 | 2.8067 | 2.2091 | 2.2091 | C3 | 1.5530 | 2.4739 | 2.7587 | 1.1041 | 3.8501 | 1.1064 | 1.1064 | 2.7158 | 2.7158 | C4 | 2.4739 | 1.5530 | 2.7587 | 3.8501 | 1.1041 | 2.7158 | 2.7158 | 1.1064 | 1.1064 | H5 | 2.1505 | 3.3547 | 1.1041 | 3.8501 | 4.9316 | 1.8020 | 1.8020 | 3.7741 | 3.7741 | H6 | 3.3547 | 2.1505 | 3.8501 | 1.1041 | 4.9316 | 3.7741 | 3.7741 | 1.8020 | 1.8020 | H7 | 2.2091 | 2.8067 | 1.1064 | 2.7158 | 1.8020 | 3.7741 | 1.8020 | 2.8670 | 2.2298 | H8 | 2.2091 | 2.8067 | 1.1064 | 2.7158 | 1.8020 | 3.7741 | 1.8020 | 2.2298 | 2.8670 | H9 | 2.8067 | 2.2091 | 2.7158 | 1.1064 | 3.7741 | 1.8020 | 2.8670 | 2.2298 | 1.8020 | H10 | 2.8067 | 2.2091 | 2.7158 | 1.1064 | 3.7741 | 1.8020 | 2.2298 | 2.8670 | 1.8020 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | N2 | C4 | 117.089 | N1 | C3 | H5 | 106.845 | |
N1 | C3 | H7 | 111.225 | N1 | C3 | H8 | 111.225 | |
N2 | N1 | C3 | 117.089 | N2 | C4 | H6 | 106.845 | |
N2 | C4 | H9 | 111.225 | N2 | C4 | H10 | 111.225 | |
H5 | C3 | H7 | 109.222 | H5 | C3 | H8 | 109.222 | |
H6 | C4 | H9 | 109.222 | H6 | C4 | H10 | 109.222 | |
H7 | C3 | H8 | 109.048 | H9 | C4 | H10 | 109.048 |