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 | -383.469819 |
Energy at 298.15K | -383.478756 |
HF Energy | -383.469819 |
Nuclear repulsion energy | 461.504916 |
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 | 3344 | 3038 | 0.00 | |||
2 | Ag | 3319 | 3016 | 0.00 | |||
3 | Ag | 1759 | 1598 | 0.00 | |||
4 | Ag | 1607 | 1460 | 0.00 | |||
5 | Ag | 1462 | 1328 | 0.00 | |||
6 | Ag | 1273 | 1157 | 0.00 | |||
7 | Ag | 1103 | 1002 | 0.00 | |||
8 | Ag | 824 | 749 | 0.00 | |||
9 | Ag | 547 | 497 | 0.00 | |||
10 | Au | 1108 | 1007 | 0.00 | |||
11 | Au | 937 | 852 | 0.00 | |||
12 | Au | 657 | 597 | 0.00 | |||
13 | Au | 201 | 182 | 0.00 | |||
14 | B1g | 1085 | 986 | 0.00 | |||
15 | B1g | 806 | 732 | 0.00 | |||
16 | B1g | 431 | 392 | 0.00 | |||
17 | B1u | 3332 | 3028 | 60.99 | |||
18 | B1u | 3309 | 3007 | 0.78 | |||
19 | B1u | 1778 | 1615 | 3.68 | |||
20 | B1u | 1525 | 1386 | 3.62 | |||
21 | B1u | 1372 | 1247 | 6.43 | |||
22 | B1u | 1224 | 1112 | 2.82 | |||
23 | B1u | 839 | 763 | 1.64 | |||
24 | B1u | 387 | 352 | 1.94 | |||
25 | B2g | 1116 | 1014 | 0.00 | |||
26 | B2g | 982 | 893 | 0.00 | |||
27 | B2g | 820 | 745 | 0.00 | |||
28 | B2g | 509 | 462 | 0.00 | |||
29 | B2u | 3342 | 3037 | 45.48 | |||
30 | B2u | 3314 | 3011 | 2.24 | |||
31 | B2u | 1661 | 1509 | 12.20 | |||
32 | B2u | 1455 | 1322 | 0.40 | |||
33 | B2u | 1298 | 1180 | 0.07 | |||
34 | B2u | 1173 | 1066 | 3.77 | |||
35 | B2u | 1058 | 961 | 3.62 | |||
36 | B2u | 668 | 607 | 5.10 | |||
37 | B3g | 3329 | 3025 | 0.00 | |||
38 | B3g | 3307 | 3005 | 0.00 | |||
39 | B3g | 1817 | 1651 | 0.00 | |||
40 | B3g | 1603 | 1456 | 0.00 | |||
41 | B3g | 1352 | 1228 | 0.00 | |||
42 | B3g | 1259 | 1144 | 0.00 | |||
43 | B3g | 986 | 896 | 0.00 | |||
44 | B3g | 550 | 500 | 0.00 | |||
45 | B3u | 1105 | 1004 | 3.70 | |||
46 | B3u | 882 | 801 | 139.24 | |||
47 | B3u | 532 | 484 | 28.31 | |||
48 | B3u | 187 | 170 | 3.01 |
A | B | C |
---|---|---|
0.10598 | 0.04175 | 0.02995 |
Point Group is D2h
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 1.240 | 1.389 |
C2 | 0.000 | 2.410 | 0.707 |
C3 | 0.000 | 2.410 | -0.707 |
C4 | 0.000 | 1.240 | -1.389 |
C5 | 0.000 | -1.240 | -1.389 |
C6 | 0.000 | -2.410 | -0.707 |
C7 | 0.000 | -2.410 | 0.707 |
C8 | 0.000 | -1.240 | 1.389 |
C9 | 0.000 | 0.000 | 0.702 |
C10 | 0.000 | 0.000 | -0.702 |
H11 | 0.000 | 1.238 | 2.463 |
H12 | 0.000 | 3.344 | 1.236 |
H13 | 0.000 | 3.344 | -1.236 |
H14 | 0.000 | 1.238 | -2.463 |
H15 | 0.000 | -1.238 | -2.463 |
H16 | 0.000 | -3.344 | -1.236 |
H17 | 0.000 | -3.344 | 1.236 |
H18 | 0.000 | -1.238 | 2.463 |
C1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | C10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | H18 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3546 | 2.4005 | 2.7782 | 3.7236 | 4.2086 | 3.7127 | 2.4793 | 1.4171 | 2.4313 | 1.0741 | 2.1096 | 3.3644 | 3.8523 | 4.5802 | 5.2819 | 4.5859 | 2.7002 | C2 | 1.3546 | 1.4137 | 2.4005 | 4.2086 | 5.0228 | 4.8198 | 3.7127 | 2.4099 | 2.7917 | 2.1116 | 1.0734 | 2.1557 | 3.3798 | 4.8326 | 6.0728 | 5.7779 | 4.0485 | C3 | 2.4005 | 1.4137 | 1.3546 | 3.7127 | 4.8198 | 5.0228 | 4.2086 | 2.7917 | 2.4099 | 3.3798 | 2.1557 | 1.0734 | 2.1116 | 4.0485 | 5.7779 | 6.0728 | 4.8326 | C4 | 2.7782 | 2.4005 | 1.3546 | 2.4793 | 3.7127 | 4.2086 | 3.7236 | 2.4313 | 1.4171 | 3.8523 | 3.3644 | 2.1096 | 1.0741 | 2.7002 | 4.5859 | 5.2819 | 4.5802 | C5 | 3.7236 | 4.2086 | 3.7127 | 2.4793 | 1.3546 | 2.4005 | 2.7782 | 2.4313 | 1.4171 | 4.5802 | 5.2819 | 4.5859 | 2.7002 | 1.0741 | 2.1096 | 3.3644 | 3.8523 | C6 | 4.2086 | 5.0228 | 4.8198 | 3.7127 | 1.3546 | 1.4137 | 2.4005 | 2.7917 | 2.4099 | 4.8326 | 6.0728 | 5.7779 | 4.0485 | 2.1116 | 1.0734 | 2.1557 | 3.3798 | C7 | 3.7127 | 4.8198 | 5.0228 | 4.2086 | 2.4005 | 1.4137 | 1.3546 | 2.4099 | 2.7917 | 4.0485 | 5.7779 | 6.0728 | 4.8326 | 3.3798 | 2.1557 | 1.0734 | 2.1116 | C8 | 2.4793 | 3.7127 | 4.2086 | 3.7236 | 2.7782 | 2.4005 | 1.3546 | 1.4171 | 2.4313 | 2.7002 | 4.5859 | 5.2819 | 4.5802 | 3.8523 | 3.3644 | 2.1096 | 1.0741 | C9 | 1.4171 | 2.4099 | 2.7917 | 2.4313 | 2.4313 | 2.7917 | 2.4099 | 1.4171 | 1.4049 | 2.1523 | 3.3860 | 3.8650 | 3.3990 | 3.3990 | 3.8650 | 3.3860 | 2.1523 | C10 | 2.4313 | 2.7917 | 2.4099 | 1.4171 | 1.4171 | 2.4099 | 2.7917 | 2.4313 | 1.4049 | 3.3990 | 3.8650 | 3.3860 | 2.1523 | 2.1523 | 3.3860 | 3.8650 | 3.3990 | H11 | 1.0741 | 2.1116 | 3.3798 | 3.8523 | 4.5802 | 4.8326 | 4.0485 | 2.7002 | 2.1523 | 3.3990 | 2.4374 | 4.2567 | 4.9264 | 5.5134 | 5.8885 | 4.7430 | 2.4755 | H12 | 2.1096 | 1.0734 | 2.1557 | 3.3644 | 5.2819 | 6.0728 | 5.7779 | 4.5859 | 3.3860 | 3.8650 | 2.4374 | 2.4722 | 4.2567 | 5.8885 | 7.1298 | 6.6874 | 4.7430 | H13 | 3.3644 | 2.1557 | 1.0734 | 2.1096 | 4.5859 | 5.7779 | 6.0728 | 5.2819 | 3.8650 | 3.3860 | 4.2567 | 2.4722 | 2.4374 | 4.7430 | 6.6874 | 7.1298 | 5.8885 | H14 | 3.8523 | 3.3798 | 2.1116 | 1.0741 | 2.7002 | 4.0485 | 4.8326 | 4.5802 | 3.3990 | 2.1523 | 4.9264 | 4.2567 | 2.4374 | 2.4755 | 4.7430 | 5.8885 | 5.5134 | H15 | 4.5802 | 4.8326 | 4.0485 | 2.7002 | 1.0741 | 2.1116 | 3.3798 | 3.8523 | 3.3990 | 2.1523 | 5.5134 | 5.8885 | 4.7430 | 2.4755 | 2.4374 | 4.2567 | 4.9264 | H16 | 5.2819 | 6.0728 | 5.7779 | 4.5859 | 2.1096 | 1.0734 | 2.1557 | 3.3644 | 3.8650 | 3.3860 | 5.8885 | 7.1298 | 6.6874 | 4.7430 | 2.4374 | 2.4722 | 4.2567 | H17 | 4.5859 | 5.7779 | 6.0728 | 5.2819 | 3.3644 | 2.1557 | 1.0734 | 2.1096 | 3.3860 | 3.8650 | 4.7430 | 6.6874 | 7.1298 | 5.8885 | 4.2567 | 2.4722 | 2.4374 | H18 | 2.7002 | 4.0485 | 4.8326 | 4.5802 | 3.8523 | 3.3798 | 2.1116 | 1.0741 | 2.1523 | 3.3990 | 2.4755 | 4.7430 | 5.8885 | 5.5134 | 4.9264 | 4.2567 | 2.4374 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 120.243 | C1 | C2 | H12 | 120.214 | |
C1 | C9 | C8 | 122.033 | C1 | C9 | C10 | 118.984 | |
C2 | C1 | C9 | 120.773 | C2 | C1 | H11 | 120.343 | |
C2 | C3 | C4 | 120.243 | C2 | C3 | H13 | 119.542 | |
C3 | C2 | H12 | 119.542 | C3 | C4 | C10 | 120.773 | |
C3 | C4 | H14 | 120.343 | C4 | C3 | H13 | 120.214 | |
C4 | C10 | C5 | 122.033 | C4 | C10 | C9 | 118.984 | |
C5 | C6 | C7 | 120.243 | C5 | C6 | H16 | 120.214 | |
C5 | C10 | C9 | 118.984 | C6 | C5 | C10 | 120.773 | |
C6 | C5 | H15 | 120.343 | C6 | C7 | C8 | 120.243 | |
C6 | C7 | H17 | 119.542 | C7 | C6 | H16 | 119.542 | |
C7 | C8 | C9 | 120.773 | C7 | C8 | H18 | 120.343 | |
C8 | C7 | H17 | 120.214 | C8 | C9 | C10 | 118.984 | |
C9 | C1 | H11 | 118.884 | C9 | C8 | H18 | 118.884 | |
C10 | C4 | H14 | 118.884 | C10 | C5 | H15 | 118.884 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.045 | |||
2 | C | -0.228 | |||
3 | C | -0.228 | |||
4 | C | 0.045 | |||
5 | C | 0.045 | |||
6 | C | -0.228 | |||
7 | C | -0.228 | |||
8 | C | 0.045 | |||
9 | C | -0.095 | |||
10 | C | -0.095 | |||
11 | H | 0.112 | |||
12 | H | 0.118 | |||
13 | H | 0.118 | |||
14 | H | 0.112 | |||
15 | H | 0.112 | |||
16 | H | 0.118 | |||
17 | H | 0.118 | |||
18 | H | 0.112 |
x | y | z | Total | |
---|---|---|---|---|
0.000 | 0.000 | 0.000 | 0.000 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.690 | 0.000 | 0.000 |
y | 0.000 | 23.365 | 0.000 |
z | 0.000 | 0.000 | 17.223 |
<r2> | 356.920 |
---|---|
(<r2>)1/2 | 18.892 |