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 | -154.233832 |
Energy at 298.15K | -154.236759 |
HF Energy | -153.667633 |
Nuclear repulsion energy | 98.325269 |
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 | 3254 | 3116 | 0.00 | |||
2 | Ag | 1585 | 1517 | 0.00 | |||
3 | Ag | 1133 | 1084 | 0.00 | |||
4 | Ag | 966 | 925 | 0.00 | |||
5 | Au | 739 | 708 | 0.00 | |||
6 | Au | 500 | 479 | 0.00 | |||
7 | B1g | 799 | 765 | 0.00 | |||
8 | B1u | 3242 | 3104 | 23.85 | |||
9 | B1u | 1605 | 1537 | 2.56 | |||
10 | B1u | 1053 | 1009 | 0.66 | |||
11 | B2g | 532 | 509 | 0.00 | |||
12 | B2u | 3222 | 3085 | 14.61 | |||
13 | B2u | 1276 | 1222 | 33.93 | |||
14 | B2u | 748 | 716 | 9.29 | |||
15 | B3g | 3208 | 3071 | 0.00 | |||
16 | B3g | 1174 | 1124 | 0.00 | |||
17 | B3g | 865 | 829 | 0.00 | |||
18 | B3u | 573 | 549 | 143.42 |
A | B | C |
---|---|---|
0.55889 | 0.42646 | 0.24189 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.673 | 0.788 |
C2 | 0.000 | 0.673 | -0.788 |
C3 | 0.000 | -0.673 | 0.788 |
C4 | 0.000 | -0.673 | -0.788 |
H5 | 0.000 | 1.443 | 1.553 |
H6 | 0.000 | 1.443 | -1.553 |
H7 | 0.000 | -1.443 | 1.553 |
H8 | 0.000 | -1.443 | -1.553 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
C1 | 1.5761 | 1.3468 | 2.0732 | 1.0851 | 2.4641 | 2.2505 | 3.1559 | C2 | 1.5761 | 2.0732 | 1.3468 | 2.4641 | 1.0851 | 3.1559 | 2.2505 | C3 | 1.3468 | 2.0732 | 1.5761 | 2.2505 | 3.1559 | 1.0851 | 2.4641 | C4 | 2.0732 | 1.3468 | 1.5761 | 3.1559 | 2.2505 | 2.4641 | 1.0851 | H5 | 1.0851 | 2.4641 | 2.2505 | 3.1559 | 3.1054 | 2.8865 | 4.2398 | H6 | 2.4641 | 1.0851 | 3.1559 | 2.2505 | 3.1054 | 4.2398 | 2.8865 | H7 | 2.2505 | 3.1559 | 1.0851 | 2.4641 | 2.8865 | 4.2398 | 3.1054 | H8 | 3.1559 | 2.2505 | 2.4641 | 1.0851 | 4.2398 | 2.8865 | 3.1054 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 90.000 | C1 | C2 | H6 | 134.805 | |
C1 | C3 | C4 | 90.000 | C1 | C3 | H7 | 135.195 | |
C2 | C1 | C3 | 90.000 | C2 | C1 | H5 | 134.805 | |
C2 | C4 | C3 | 90.000 | C3 | C1 | H5 | 135.195 | |
C4 | C2 | H6 | 135.195 | C4 | C3 | H7 | 134.805 |