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 | -429.986622 |
Energy at 298.15K | |
HF Energy | -428.556979 |
Nuclear repulsion energy | 341.837339 |
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 | 3255 | 3090 | 0.00 | 273.57 | 0.17 | 0.29 |
2 | Ag | 1664 | 1580 | 0.00 | 5.23 | 0.62 | 0.77 |
3 | Ag | 1299 | 1233 | 0.00 | 21.08 | 0.12 | 0.21 |
4 | Ag | 1160 | 1101 | 0.00 | 6.83 | 0.65 | 0.79 |
5 | Ag | 868 | 824 | 0.00 | 34.33 | 0.08 | 0.14 |
6 | Ag | 452 | 429 | 0.00 | 4.65 | 0.43 | 0.60 |
7 | Au | 952 | 904 | 0.00 | 0.00 | 0.00 | 0.00 |
8 | Au | 433 | 411 | 0.00 | 0.00 | 0.00 | 0.00 |
9 | B1g | 814 | 773 | 0.00 | 0.19 | 0.75 | 0.86 |
10 | B1u | 3239 | 3076 | 2.28 | 0.00 | 0.32 | 0.49 |
11 | B1u | 1550 | 1472 | 261.89 | 0.00 | 0.00 | 0.00 |
12 | B1u | 1246 | 1183 | 158.58 | 0.00 | 0.00 | 0.00 |
13 | B1u | 1028 | 976 | 1.85 | 0.00 | 0.00 | 0.00 |
14 | B1u | 757 | 719 | 52.84 | 0.00 | 0.00 | 0.00 |
15 | B2g | 923 | 876 | 0.00 | 0.27 | 0.75 | 0.86 |
16 | B2g | 694 | 659 | 0.00 | 0.67 | 0.75 | 0.86 |
17 | B2g | 382 | 363 | 0.00 | 3.33 | 0.75 | 0.86 |
18 | B2u | 3254 | 3090 | 0.04 | 0.00 | 0.26 | 0.41 |
19 | B2u | 1472 | 1398 | 1.08 | 0.00 | 0.52 | 0.68 |
20 | B2u | 1431 | 1359 | 0.01 | 0.00 | 0.53 | 0.70 |
21 | B2u | 1103 | 1047 | 12.45 | 0.00 | 0.49 | 0.65 |
22 | B2u | 349 | 331 | 4.06 | 0.00 | 0.00 | 0.00 |
23 | B3g | 3242 | 3078 | 0.00 | 112.41 | 0.75 | 0.86 |
24 | B3g | 1661 | 1577 | 0.00 | 5.70 | 0.75 | 0.86 |
25 | B3g | 1294 | 1229 | 0.00 | 1.76 | 0.75 | 0.86 |
26 | B3g | 640 | 608 | 0.00 | 6.62 | 0.75 | 0.86 |
27 | B3g | 442 | 420 | 0.00 | 0.04 | 0.75 | 0.86 |
28 | B3u | 849 | 806 | 80.42 | 0.00 | 0.00 | 0.00 |
29 | B3u | 519 | 493 | 16.83 | 0.00 | 0.00 | 0.00 |
30 | B3u | 160 | 152 | 1.40 | 0.00 | 0.00 | 0.00 |
A | B | C |
---|---|---|
0.18943 | 0.04759 | 0.03804 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.000 | 1.368 |
C2 | 0.000 | 0.000 | -1.368 |
C3 | 0.000 | 1.213 | 0.696 |
C4 | 0.000 | -1.213 | 0.696 |
C5 | 0.000 | -1.213 | -0.696 |
C6 | 0.000 | 1.213 | -0.696 |
F7 | 0.000 | 0.000 | 2.713 |
F8 | 0.000 | 0.000 | -2.713 |
H9 | 0.000 | 2.135 | 1.257 |
H10 | 0.000 | -2.135 | 1.257 |
H11 | 0.000 | -2.135 | -1.257 |
H12 | 0.000 | 2.135 | -1.257 |
C1 | C2 | C3 | C4 | C5 | C6 | F7 | F8 | H9 | H10 | H11 | H12 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 2.7363 | 1.3865 | 1.3865 | 2.3943 | 2.3943 | 1.3446 | 4.0809 | 2.1383 | 2.1383 | 3.3843 | 3.3843 | C2 | 2.7363 | 2.3943 | 2.3943 | 1.3865 | 1.3865 | 4.0809 | 1.3446 | 3.3843 | 3.3843 | 2.1383 | 2.1383 | C3 | 1.3865 | 2.3943 | 2.4257 | 2.7970 | 1.3926 | 2.3531 | 3.6184 | 1.0798 | 3.3949 | 3.8766 | 2.1606 | C4 | 1.3865 | 2.3943 | 2.4257 | 1.3926 | 2.7970 | 2.3531 | 3.6184 | 3.3949 | 1.0798 | 2.1606 | 3.8766 | C5 | 2.3943 | 1.3865 | 2.7970 | 1.3926 | 2.4257 | 3.6184 | 2.3531 | 3.8766 | 2.1606 | 1.0798 | 3.3949 | C6 | 2.3943 | 1.3865 | 1.3926 | 2.7970 | 2.4257 | 3.6184 | 2.3531 | 2.1606 | 3.8766 | 3.3949 | 1.0798 | F7 | 1.3446 | 4.0809 | 2.3531 | 2.3531 | 3.6184 | 3.6184 | 5.4255 | 2.5841 | 2.5841 | 4.5081 | 4.5081 | F8 | 4.0809 | 1.3446 | 3.6184 | 3.6184 | 2.3531 | 2.3531 | 5.4255 | 4.5081 | 4.5081 | 2.5841 | 2.5841 | H9 | 2.1383 | 3.3843 | 1.0798 | 3.3949 | 3.8766 | 2.1606 | 2.5841 | 4.5081 | 4.2708 | 4.9563 | 2.5150 | H10 | 2.1383 | 3.3843 | 3.3949 | 1.0798 | 2.1606 | 3.8766 | 2.5841 | 4.5081 | 4.2708 | 2.5150 | 4.9563 | H11 | 3.3843 | 2.1383 | 3.8766 | 2.1606 | 1.0798 | 3.3949 | 4.5081 | 2.5841 | 4.9563 | 2.5150 | 4.2708 | H12 | 3.3843 | 2.1383 | 2.1606 | 3.8766 | 3.3949 | 1.0798 | 4.5081 | 2.5841 | 2.5150 | 4.9563 | 4.2708 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C3 | C6 | 118.984 | C1 | C3 | H9 | 119.703 | |
C1 | C4 | C5 | 118.984 | C1 | C4 | H10 | 119.703 | |
C2 | C5 | C4 | 118.984 | C2 | C5 | H11 | 119.703 | |
C2 | C6 | C3 | 118.984 | C2 | C6 | H12 | 119.703 | |
C3 | C1 | C4 | 122.031 | C3 | C1 | F7 | 118.984 | |
C3 | C6 | H12 | 121.312 | C4 | C1 | F7 | 118.984 | |
C4 | C5 | H11 | 121.312 | C5 | C2 | C6 | 122.031 | |
C5 | C2 | F8 | 118.984 | C5 | C4 | H10 | 121.312 | |
C6 | C2 | F8 | 118.984 | C6 | C3 | H9 | 121.312 |