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 | -155.375154 |
Energy at 298.15K | -155.381499 |
HF Energy | -154.899327 |
Nuclear repulsion energy | 113.539339 |
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 | 3327 | 3080 | 21.33 | |||
2 | A1 | 3162 | 2927 | 42.82 | |||
3 | A1 | 1734 | 1605 | 0.56 | |||
4 | A1 | 1589 | 1471 | 0.01 | |||
5 | A1 | 1308 | 1211 | 1.01 | |||
6 | A1 | 1196 | 1107 | 0.06 | |||
7 | A1 | 1057 | 979 | 0.03 | |||
8 | A1 | 951 | 881 | 1.42 | |||
9 | A2 | 3198 | 2960 | 0.00 | |||
10 | A2 | 1239 | 1147 | 0.00 | |||
11 | A2 | 1101 | 1019 | 0.00 | |||
12 | A2 | 970 | 898 | 0.00 | |||
13 | A2 | 322 | 298 | 0.00 | |||
14 | B1 | 3212 | 2974 | 60.63 | |||
15 | B1 | 1162 | 1076 | 5.90 | |||
16 | B1 | 920 | 851 | 15.44 | |||
17 | B1 | 688 | 637 | 46.26 | |||
18 | B2 | 3294 | 3050 | 14.28 | |||
19 | B2 | 3154 | 2920 | 44.49 | |||
20 | B2 | 1564 | 1448 | 0.00 | |||
21 | B2 | 1402 | 1298 | 13.02 | |||
22 | B2 | 1309 | 1212 | 3.10 | |||
23 | B2 | 954 | 883 | 12.47 | |||
24 | B2 | 894 | 827 | 1.29 |
A | B | C |
---|---|---|
0.43572 | 0.41122 | 0.22982 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | -0.667 | 0.812 |
C2 | 0.000 | 0.667 | 0.812 |
C3 | 0.000 | -0.781 | -0.698 |
C4 | 0.000 | 0.781 | -0.698 |
H5 | 0.000 | -1.413 | 1.594 |
H6 | 0.000 | 1.413 | 1.594 |
H7 | -0.886 | -1.239 | -1.140 |
H8 | 0.886 | 1.239 | -1.140 |
H9 | 0.886 | -1.239 | -1.140 |
H10 | -0.886 | 1.239 | -1.140 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3332 | 1.5139 | 2.0915 | 1.0817 | 2.2223 | 2.2186 | 2.8682 | 2.2186 | 2.8682 | C2 | 1.3332 | 2.0915 | 1.5139 | 2.2223 | 1.0817 | 2.8682 | 2.2186 | 2.8682 | 2.2186 | C3 | 1.5139 | 2.0915 | 1.5621 | 2.3777 | 3.1732 | 1.0912 | 2.2500 | 1.0912 | 2.2500 | C4 | 2.0915 | 1.5139 | 1.5621 | 3.1732 | 2.3777 | 2.2500 | 1.0912 | 2.2500 | 1.0912 | H5 | 1.0817 | 2.2223 | 2.3777 | 3.1732 | 2.8267 | 2.8795 | 3.9112 | 2.8795 | 3.9112 | H6 | 2.2223 | 1.0817 | 3.1732 | 2.3777 | 2.8267 | 3.9112 | 2.8795 | 3.9112 | 2.8795 | H7 | 2.2186 | 2.8682 | 1.0912 | 2.2500 | 2.8795 | 3.9112 | 3.0469 | 1.7724 | 2.4784 | H8 | 2.8682 | 2.2186 | 2.2500 | 1.0912 | 3.9112 | 2.8795 | 3.0469 | 2.4784 | 1.7724 | H9 | 2.2186 | 2.8682 | 1.0912 | 2.2500 | 2.8795 | 3.9112 | 1.7724 | 2.4784 | 3.0469 | H10 | 2.8682 | 2.2186 | 2.2500 | 1.0912 | 3.9112 | 2.8795 | 2.4784 | 1.7724 | 3.0469 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C4 | 94.336 | C1 | C2 | H6 | 133.656 | |
C1 | C3 | C4 | 85.664 | C1 | C3 | H7 | 115.833 | |
C1 | C3 | H9 | 115.833 | C2 | C1 | C3 | 94.336 | |
C2 | C1 | H5 | 133.656 | C2 | C4 | C3 | 85.664 | |
C2 | C4 | H8 | 115.833 | C2 | C4 | H10 | 115.833 | |
C3 | C1 | H5 | 132.008 | C3 | C4 | H8 | 114.825 | |
C3 | C4 | H10 | 114.825 | C4 | C2 | H6 | 132.008 | |
C4 | C3 | H7 | 114.825 | C4 | C3 | H9 | 114.825 | |
H7 | C3 | H9 | 108.610 | H8 | C4 | H10 | 108.610 |
Electronic state