Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | D2H | 1Ag |
hartrees | |
---|---|
Energy at 0K | -53.103463 |
Energy at 298.15K | -53.109438 |
HF Energy | -52.833422 |
Nuclear repulsion energy | 32.227955 |
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 | 2666 | 2457 | 0.00 | |||
2 | Ag | 2224 | 2050 | 0.00 | |||
3 | Ag | 1240 | 1143 | 0.00 | |||
4 | Ag | 831 | 766 | 0.00 | |||
5 | Au | 870 | 802 | 0.00 | |||
6 | B1g | 2743 | 2528 | 0.00 | |||
7 | B1g | 961 | 885 | 0.00 | |||
8 | B1u | 2038 | 1878 | 13.30 | |||
9 | B1u | 1019 | 939 | 26.73 | |||
10 | B2g | 1918 | 1768 | 0.00 | |||
11 | B2g | 911 | 839 | 0.00 | |||
12 | B2u | 2757 | 2541 | 182.78 | |||
13 | B2u | 1012 | 933 | 1.24 | |||
14 | B2u | 385 | 355 | 16.25 | |||
15 | B3g | 1094 | 1008 | 0.00 | |||
16 | B3u | 2650 | 2442 | 151.05 | |||
17 | B3u | 1776 | 1637 | 536.33 | |||
18 | B3u | 1227 | 1131 | 85.64 |
A | B | C |
---|---|---|
2.70547 | 0.61556 | 0.56565 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
B1 | 0.878 | 0.000 | 0.000 |
B2 | -0.878 | 0.000 | 0.000 |
H3 | 0.000 | 0.000 | 0.973 |
H4 | 0.000 | 0.000 | -0.973 |
H5 | 1.451 | 1.036 | 0.000 |
H6 | 1.451 | -1.036 | 0.000 |
H7 | -1.451 | 1.036 | 0.000 |
H8 | -1.451 | -1.036 | 0.000 |
B1 | B2 | H3 | H4 | H5 | H6 | H7 | H8 | |
---|---|---|---|---|---|---|---|---|
B1 | 1.7567 | 1.3106 | 1.3106 | 1.1836 | 1.1836 | 2.5495 | 2.5495 | B2 | 1.7567 | 1.3106 | 1.3106 | 2.5495 | 2.5495 | 1.1836 | 1.1836 | H3 | 1.3106 | 1.3106 | 1.9455 | 2.0311 | 2.0311 | 2.0311 | 2.0311 | H4 | 1.3106 | 1.3106 | 1.9455 | 2.0311 | 2.0311 | 2.0311 | 2.0311 | H5 | 1.1836 | 2.5495 | 2.0311 | 2.0311 | 2.0713 | 2.9027 | 3.5659 | H6 | 1.1836 | 2.5495 | 2.0311 | 2.0311 | 2.0713 | 3.5659 | 2.9027 | H7 | 2.5495 | 1.1836 | 2.0311 | 2.0311 | 2.9027 | 3.5659 | 2.0713 | H8 | 2.5495 | 1.1836 | 2.0311 | 2.0311 | 3.5659 | 2.9027 | 2.0713 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
B1 | H3 | B2 | 84.161 | B1 | H4 | B2 | 84.161 | |
H3 | B1 | H4 | 95.839 | H3 | B1 | H5 | 108.933 | |
H3 | B1 | H6 | 108.933 | H3 | B2 | H4 | 95.839 | |
H3 | B2 | H7 | 108.933 | H3 | B2 | H8 | 108.933 | |
H4 | B1 | H5 | 108.933 | H4 | B1 | H6 | 108.933 | |
H4 | B2 | H7 | 108.933 | H4 | B2 | H8 | 108.933 | |
H5 | B1 | H6 | 122.087 | H7 | B2 | H8 | 122.087 |