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 | -385.711747 |
Energy at 298.15K | -385.719862 |
HF Energy | -385.711747 |
Nuclear repulsion energy | 453.981485 |
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 | 3121 | 3096 | 0.00 | |||
2 | Ag | 3095 | 3070 | 0.00 | |||
3 | Ag | 1565 | 1553 | 0.00 | |||
4 | Ag | 1467 | 1455 | 0.00 | |||
5 | Ag | 1367 | 1356 | 0.00 | |||
6 | Ag | 1162 | 1153 | 0.00 | |||
7 | Ag | 1025 | 1016 | 0.00 | |||
8 | Ag | 750 | 744 | 0.00 | |||
9 | Ag | 507 | 503 | 0.00 | |||
10 | Au | 944 | 936 | 0.00 | |||
11 | Au | 825 | 818 | 0.00 | |||
12 | Au | 613 | 608 | 0.00 | |||
13 | Au | 184 | 182 | 0.00 | |||
14 | B1g | 906 | 899 | 0.00 | |||
15 | B1g | 712 | 706 | 0.00 | |||
16 | B1g | 385 | 381 | 0.00 | |||
17 | B1u | 3107 | 3082 | 83.21 | |||
18 | B1u | 3090 | 3065 | 11.04 | |||
19 | B1u | 1597 | 1584 | 3.93 | |||
20 | B1u | 1392 | 1380 | 1.99 | |||
21 | B1u | 1261 | 1250 | 8.05 | |||
22 | B1u | 1124 | 1115 | 2.43 | |||
23 | B1u | 787 | 780 | 0.22 | |||
24 | B1u | 355 | 352 | 1.06 | |||
25 | B2g | 952 | 945 | 0.00 | |||
26 | B2g | 870 | 863 | 0.00 | |||
27 | B2g | 763 | 756 | 0.00 | |||
28 | B2g | 467 | 464 | 0.00 | |||
29 | B2u | 3119 | 3094 | 71.78 | |||
30 | B2u | 3091 | 3066 | 1.20 | |||
31 | B2u | 1516 | 1503 | 5.71 | |||
32 | B2u | 1374 | 1363 | 0.72 | |||
33 | B2u | 1213 | 1203 | 0.76 | |||
34 | B2u | 1161 | 1152 | 0.36 | |||
35 | B2u | 1015 | 1007 | 4.33 | |||
36 | B2u | 620 | 615 | 2.93 | |||
37 | B3g | 3106 | 3081 | 0.00 | |||
38 | B3g | 3088 | 3063 | 0.00 | |||
39 | B3g | 1620 | 1607 | 0.00 | |||
40 | B3g | 1460 | 1448 | 0.00 | |||
41 | B3g | 1242 | 1232 | 0.00 | |||
42 | B3g | 1148 | 1138 | 0.00 | |||
43 | B3g | 923 | 916 | 0.00 | |||
44 | B3g | 504 | 500 | 0.00 | |||
45 | B3u | 921 | 914 | 3.22 | |||
46 | B3u | 778 | 771 | 78.33 | |||
47 | B3u | 478 | 475 | 10.02 | |||
48 | B3u | 173 | 171 | 1.36 |
A | B | C |
---|---|---|
0.10253 | 0.04046 | 0.02901 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.256 | 1.413 |
C2 | 0.000 | 2.453 | 0.715 |
C3 | 0.000 | 2.453 | -0.715 |
C4 | 0.000 | 1.256 | -1.413 |
C5 | 0.000 | -1.256 | -1.413 |
C6 | 0.000 | -2.453 | -0.715 |
C7 | 0.000 | -2.453 | 0.715 |
C8 | 0.000 | -1.256 | 1.413 |
C9 | 0.000 | 0.000 | 0.720 |
C10 | 0.000 | 0.000 | -0.720 |
H11 | 0.000 | 1.249 | 2.508 |
H12 | 0.000 | 3.406 | 1.253 |
H13 | 0.000 | 3.406 | -1.253 |
H14 | 0.000 | 1.249 | -2.508 |
H15 | 0.000 | -1.249 | -2.508 |
H16 | 0.000 | -3.406 | -1.253 |
H17 | 0.000 | -3.406 | 1.253 |
H18 | 0.000 | -1.249 | 2.508 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3862 | 2.4422 | 2.8267 | 3.7812 | 4.2764 | 3.7742 | 2.5115 | 1.4343 | 2.4758 | 1.0947 | 2.1562 | 3.4250 | 3.9213 | 4.6531 | 5.3702 | 4.6645 | 2.7337 | C2 | 1.3862 | 1.4303 | 2.4422 | 4.2764 | 5.1108 | 4.9065 | 3.7742 | 2.4533 | 2.8424 | 2.1596 | 1.0939 | 2.1863 | 3.4407 | 4.9089 | 6.1808 | 5.8838 | 4.1137 | C3 | 2.4422 | 1.4303 | 1.3862 | 3.7742 | 4.9065 | 5.1108 | 4.2764 | 2.8424 | 2.4533 | 3.4407 | 2.1863 | 1.0939 | 2.1596 | 4.1137 | 5.8838 | 6.1808 | 4.9089 | C4 | 2.8267 | 2.4422 | 1.3862 | 2.5115 | 3.7742 | 4.2764 | 3.7812 | 2.4758 | 1.4343 | 3.9213 | 3.4250 | 2.1562 | 1.0947 | 2.7337 | 4.6645 | 5.3702 | 4.6531 | C5 | 3.7812 | 4.2764 | 3.7742 | 2.5115 | 1.3862 | 2.4422 | 2.8267 | 2.4758 | 1.4343 | 4.6531 | 5.3702 | 4.6645 | 2.7337 | 1.0947 | 2.1562 | 3.4250 | 3.9213 | C6 | 4.2764 | 5.1108 | 4.9065 | 3.7742 | 1.3862 | 1.4303 | 2.4422 | 2.8424 | 2.4533 | 4.9089 | 6.1808 | 5.8838 | 4.1137 | 2.1596 | 1.0939 | 2.1863 | 3.4407 | C7 | 3.7742 | 4.9065 | 5.1108 | 4.2764 | 2.4422 | 1.4303 | 1.3862 | 2.4533 | 2.8424 | 4.1137 | 5.8838 | 6.1808 | 4.9089 | 3.4407 | 2.1863 | 1.0939 | 2.1596 | C8 | 2.5115 | 3.7742 | 4.2764 | 3.7812 | 2.8267 | 2.4422 | 1.3862 | 1.4343 | 2.4758 | 2.7337 | 4.6645 | 5.3702 | 4.6531 | 3.9213 | 3.4250 | 2.1562 | 1.0947 | C9 | 1.4343 | 2.4533 | 2.8424 | 2.4758 | 2.4758 | 2.8424 | 2.4533 | 1.4343 | 1.4408 | 2.1808 | 3.4473 | 3.9362 | 3.4616 | 3.4616 | 3.9362 | 3.4473 | 2.1808 | C10 | 2.4758 | 2.8424 | 2.4533 | 1.4343 | 1.4343 | 2.4533 | 2.8424 | 2.4758 | 1.4408 | 3.4616 | 3.9362 | 3.4473 | 2.1808 | 2.1808 | 3.4473 | 3.9362 | 3.4616 | H11 | 1.0947 | 2.1596 | 3.4407 | 3.9213 | 4.6531 | 4.9089 | 4.1137 | 2.7337 | 2.1808 | 3.4616 | 2.4954 | 4.3352 | 5.0159 | 5.6037 | 5.9844 | 4.8215 | 2.4984 | H12 | 2.1562 | 1.0939 | 2.1863 | 3.4250 | 5.3702 | 6.1808 | 5.8838 | 4.6645 | 3.4473 | 3.9362 | 2.4954 | 2.5053 | 4.3352 | 5.9844 | 7.2580 | 6.8119 | 4.8215 | H13 | 3.4250 | 2.1863 | 1.0939 | 2.1562 | 4.6645 | 5.8838 | 6.1808 | 5.3702 | 3.9362 | 3.4473 | 4.3352 | 2.5053 | 2.4954 | 4.8215 | 6.8119 | 7.2580 | 5.9844 | H14 | 3.9213 | 3.4407 | 2.1596 | 1.0947 | 2.7337 | 4.1137 | 4.9089 | 4.6531 | 3.4616 | 2.1808 | 5.0159 | 4.3352 | 2.4954 | 2.4984 | 4.8215 | 5.9844 | 5.6037 | H15 | 4.6531 | 4.9089 | 4.1137 | 2.7337 | 1.0947 | 2.1596 | 3.4407 | 3.9213 | 3.4616 | 2.1808 | 5.6037 | 5.9844 | 4.8215 | 2.4984 | 2.4954 | 4.3352 | 5.0159 | H16 | 5.3702 | 6.1808 | 5.8838 | 4.6645 | 2.1562 | 1.0939 | 2.1863 | 3.4250 | 3.9362 | 3.4473 | 5.9844 | 7.2580 | 6.8119 | 4.8215 | 2.4954 | 2.5053 | 4.3352 | H17 | 4.6645 | 5.8838 | 6.1808 | 5.3702 | 3.4250 | 2.1863 | 1.0939 | 2.1562 | 3.4473 | 3.9362 | 4.8215 | 6.8119 | 7.2580 | 5.9844 | 4.3352 | 2.5053 | 2.4954 | H18 | 2.7337 | 4.1137 | 4.9089 | 4.6531 | 3.9213 | 3.4407 | 2.1596 | 1.0947 | 2.1808 | 3.4616 | 2.4984 | 4.8215 | 5.9844 | 5.6037 | 5.0159 | 4.3352 | 2.4954 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.243 | C1 | C2 | H12 | 120.325 | |
C1 | C9 | C8 | 122.219 | C1 | C9 | C10 | 118.891 | |
C2 | C1 | C9 | 120.866 | C2 | C1 | H11 | 120.585 | |
C2 | C3 | C4 | 120.243 | C2 | C3 | H13 | 119.432 | |
C3 | C2 | H12 | 119.432 | C3 | C4 | C10 | 120.866 | |
C3 | C4 | H14 | 120.585 | C4 | C3 | H13 | 120.325 | |
C4 | C10 | C5 | 122.219 | C4 | C10 | C9 | 118.891 | |
C5 | C6 | C7 | 120.243 | C5 | C6 | H16 | 120.325 | |
C5 | C10 | C9 | 118.891 | C6 | C5 | C10 | 120.866 | |
C6 | C5 | H15 | 120.585 | C6 | C7 | C8 | 120.243 | |
C6 | C7 | H17 | 119.432 | C7 | C6 | H16 | 119.432 | |
C7 | C8 | C9 | 120.866 | C7 | C8 | H18 | 120.585 | |
C8 | C7 | H17 | 120.325 | C8 | C9 | C10 | 118.891 | |
C9 | C1 | H11 | 118.548 | C9 | C8 | H18 | 118.548 | |
C10 | C4 | H14 | 118.548 | C10 | C5 | H15 | 118.548 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.180 | |||
2 | C | -0.105 | |||
3 | C | -0.105 | |||
4 | C | -0.180 | |||
5 | C | -0.180 | |||
6 | C | -0.105 | |||
7 | C | -0.105 | |||
8 | C | -0.180 | |||
9 | C | 0.169 | |||
10 | C | 0.169 | |||
11 | H | 0.099 | |||
12 | H | 0.100 | |||
13 | H | 0.100 | |||
14 | H | 0.099 | |||
15 | H | 0.099 | |||
16 | H | 0.100 | |||
17 | H | 0.100 | |||
18 | H | 0.099 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 4.878 | 0.000 | 0.000 |
y | 0.000 | 23.672 | 0.000 |
z | 0.000 | 0.000 | 16.898 |
<r2> | 366.528 |
---|---|
(<r2>)1/2 | 19.145 |