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 | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -263.518014 |
Energy at 298.15K | -263.523919 |
HF Energy | -262.680536 |
Nuclear repulsion energy | 208.512754 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | Ag | 3260 | 3060 | 0.00 | |||
2 | Ag | 1694 | 1590 | 0.00 | |||
3 | Ag | 1294 | 1214 | 0.00 | |||
4 | Ag | 1069 | 1003 | 0.00 | |||
5 | Ag | 618 | 580 | 0.00 | |||
6 | Au | 980 | 920 | 0.00 | |||
7 | Au | 366 | 344 | 0.00 | |||
8 | B1g | 956 | 897 | 0.00 | |||
9 | B1u | 3240 | 3041 | 5.47 | |||
10 | B1u | 1566 | 1470 | 3.11 | |||
11 | B1u | 1195 | 1121 | 5.47 | |||
12 | B1u | 1058 | 993 | 37.22 | |||
13 | B2g | 961 | 902 | 0.00 | |||
14 | B2g | 754 | 708 | 0.00 | |||
15 | B2u | 3255 | 3056 | 48.93 | |||
16 | B2u | 1485 | 1394 | 38.02 | |||
17 | B2u | 1168 | 1096 | 14.46 | |||
18 | B2u | 1128 | 1059 | 16.49 | |||
19 | B3g | 3239 | 3040 | 0.00 | |||
20 | B3g | 1637 | 1537 | 0.00 | |||
21 | B3g | 1409 | 1323 | 0.00 | |||
22 | B3g | 729 | 684 | 0.00 | |||
23 | B3u | 813 | 763 | 28.46 | |||
24 | B3u | 433 | 406 | 24.41 |
A | B | C |
---|---|---|
0.21442 | 0.19692 | 0.10265 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 1.413 |
N2 | 0.000 | 0.000 | -1.413 |
C3 | 0.000 | 1.131 | 0.698 |
C4 | 0.000 | -1.131 | 0.698 |
C5 | 0.000 | -1.131 | -0.698 |
C6 | 0.000 | 1.131 | -0.698 |
H7 | 0.000 | 2.064 | 1.255 |
H8 | 0.000 | -2.064 | 1.255 |
H9 | 0.000 | -2.064 | -1.255 |
H10 | 0.000 | 2.064 | -1.255 |
N1 | N2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
N1 | 2.8258 | 1.3386 | 1.3386 | 2.3946 | 2.3946 | 2.0703 | 2.0703 | 3.3729 | 3.3729 | N2 | 2.8258 | 2.3946 | 2.3946 | 1.3386 | 1.3386 | 3.3729 | 3.3729 | 2.0703 | 2.0703 | C3 | 1.3386 | 2.3946 | 2.2628 | 2.6583 | 1.3951 | 1.0865 | 3.2438 | 3.7447 | 2.1636 | C4 | 1.3386 | 2.3946 | 2.2628 | 1.3951 | 2.6583 | 3.2438 | 1.0865 | 2.1636 | 3.7447 | C5 | 2.3946 | 1.3386 | 2.6583 | 1.3951 | 2.2628 | 3.7447 | 2.1636 | 1.0865 | 3.2438 | C6 | 2.3946 | 1.3386 | 1.3951 | 2.6583 | 2.2628 | 2.1636 | 3.7447 | 3.2438 | 1.0865 | H7 | 2.0703 | 3.3729 | 1.0865 | 3.2438 | 3.7447 | 2.1636 | 4.1284 | 4.8312 | 2.5093 | H8 | 2.0703 | 3.3729 | 3.2438 | 1.0865 | 2.1636 | 3.7447 | 4.1284 | 2.5093 | 4.8312 | H9 | 3.3729 | 2.0703 | 3.7447 | 2.1636 | 1.0865 | 3.2438 | 4.8312 | 2.5093 | 4.1284 | H10 | 3.3729 | 2.0703 | 2.1636 | 3.7447 | 3.2438 | 1.0865 | 2.5093 | 4.8312 | 4.1284 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C6 | 122.304 | N1 | C3 | H7 | 116.847 | |
N1 | C4 | C5 | 122.304 | N1 | C4 | H8 | 116.847 | |
N2 | C5 | C4 | 122.304 | N2 | C5 | H9 | 116.847 | |
N2 | C6 | C3 | 122.304 | N2 | C6 | H10 | 116.847 | |
C3 | N1 | C4 | 115.391 | C3 | C6 | H10 | 120.849 | |
C4 | C5 | H9 | 120.849 | C5 | N2 | C6 | 115.391 | |
C5 | C4 | H8 | 120.849 | C6 | C3 | H7 | 120.849 |