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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -196.412912 |
Energy at 298.15K | -196.422589 |
HF Energy | -196.412912 |
Nuclear repulsion energy |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A' | 3092 | 3031 | 51.83 | |||
2 | A' | 3084 | 3023 | 47.16 | |||
3 | A' | 3069 | 3009 | 23.83 | |||
4 | A' | 3065 | 3005 | 4.37 | |||
5 | A' | 2972 | 2914 | 14.35 | |||
6 | A' | 2969 | 2911 | 95.22 | |||
7 | A' | 2961 | 2903 | 36.07 | |||
8 | A' | 1719 | 1685 | 0.89 | |||
9 | A' | 1501 | 1472 | 8.39 | |||
10 | A' | 1499 | 1470 | 1.33 | |||
11 | A' | 1484 | 1455 | 1.12 | |||
12 | A' | 1422 | 1394 | 0.48 | |||
13 | A' | 1412 | 1385 | 0.27 | |||
14 | A' | 1407 | 1379 | 3.82 | |||
15 | A' | 1366 | 1339 | 5.17 | |||
16 | A' | 1222 | 1198 | 5.51 | |||
17 | A' | 1122 | 1100 | 9.98 | |||
18 | A' | 1060 | 1040 | 6.40 | |||
19 | A' | 961 | 942 | 2.01 | |||
20 | A' | 954 | 935 | 1.64 | |||
21 | A' | 764 | 749 | 1.80 | |||
22 | A' | 519 | 509 | 2.16 | |||
23 | A' | 381 | 373 | 0.39 | |||
24 | A' | 296 | 290 | 0.24 | |||
25 | A" | 3015 | 2956 | 70.60 | |||
26 | A" | 3014 | 2955 | 11.16 | |||
27 | A" | 3009 | 2950 | 20.97 | |||
28 | A" | 1492 | 1463 | 15.14 | |||
29 | A" | 1484 | 1455 | 1.49 | |||
30 | A" | 1473 | 1444 | 0.68 | |||
31 | A" | 1094 | 1073 | 0.50 | |||
32 | A" | 1046 | 1025 | 0.33 | |||
33 | A" | 1009 | 989 | 1.86 | |||
34 | A" | 808 | 792 | 11.38 | |||
35 | A" | 438 | 430 | 2.02 | |||
36 | A" | 256 | 251 | 1.32 | |||
37 | A" | 178 | 175 | 1.23 | |||
38 | A" | 138 | 135 | 0.07 | |||
39 | A" | 111 | 109 | 0.70 |
A | B | C |
---|---|---|
0.26642 | 0.11602 | 0.08465 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.510 | 0.497 | 0.000 |
H2 | -1.976 | -0.495 | 0.000 |
H3 | -1.882 | 1.045 | 0.883 |
H4 | -1.882 | 1.045 | -0.883 |
C5 | 0.268 | -2.103 | 0.000 |
H6 | 0.650 | -2.643 | -0.883 |
H7 | 0.650 | -2.643 | 0.883 |
H8 | -0.825 | -2.198 | 0.000 |
C9 | 0.739 | -0.675 | 0.000 |
H10 | 1.829 | -0.556 | 0.000 |
C11 | 0.000 | 0.453 | 0.000 |
C12 | 0.662 | 1.812 | 0.000 |
H13 | 1.758 | 1.736 | 0.000 |
H14 | 0.360 | 2.401 | 0.883 |
H15 | 0.360 | 2.401 | -0.883 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | C11 | C12 | H13 | H14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0964 | 1.1034 | 1.1034 | 3.1501 | 3.9122 | 3.9122 | 2.7807 | 2.5362 | 3.5009 | 1.5105 | 2.5392 | 3.4951 | 2.8108 | 2.8108 | H2 | 1.0964 | 1.7777 | 1.7777 | 2.7606 | 3.5054 | 3.5054 | 2.0550 | 2.7211 | 3.8052 | 2.1916 | 3.5050 | 4.3500 | 3.8242 | 3.8242 | H3 | 1.1034 | 1.7777 | 1.7655 | 3.9129 | 4.8091 | 4.4731 | 3.5229 | 3.2566 | 4.1364 | 2.1610 | 2.7998 | 3.8086 | 2.6198 | 3.1593 | H4 | 1.1034 | 1.7777 | 1.7655 | 3.9129 | 4.4731 | 4.8091 | 3.5229 | 3.2566 | 4.1364 | 2.1610 | 2.7998 | 3.8086 | 3.1593 | 2.6198 | C5 | 3.1501 | 2.7606 | 3.9129 | 3.9129 | 1.1032 | 1.1032 | 1.0973 | 1.5043 | 2.1977 | 2.5702 | 3.9355 | 4.1185 | 4.5913 | 4.5913 | H6 | 3.9122 | 3.5054 | 4.8091 | 4.4731 | 1.1032 | 1.7664 | 1.7761 | 2.1590 | 2.5542 | 3.2842 | 4.5419 | 4.6025 | 5.3523 | 5.0524 | H7 | 3.9122 | 3.5054 | 4.4731 | 4.8091 | 1.1032 | 1.7664 | 1.7761 | 2.1590 | 2.5542 | 3.2842 | 4.5419 | 4.6025 | 5.0524 | 5.3523 | H8 | 2.7807 | 2.0550 | 3.5229 | 3.5229 | 1.0973 | 1.7761 | 1.7761 | 2.1835 | 3.1209 | 2.7763 | 4.2773 | 4.7065 | 4.8308 | 4.8308 | C9 | 2.5362 | 2.7211 | 3.2566 | 3.2566 | 1.5043 | 2.1590 | 2.1590 | 2.1835 | 1.0960 | 1.3484 | 2.4884 | 2.6174 | 3.2227 | 3.2227 | H10 | 3.5009 | 3.8052 | 4.1364 | 4.1364 | 2.1977 | 2.5542 | 2.5542 | 3.1209 | 1.0960 | 2.0887 | 2.6402 | 2.2933 | 3.4182 | 3.4182 | C11 | 1.5105 | 2.1916 | 2.1610 | 2.1610 | 2.5702 | 3.2842 | 3.2842 | 2.7763 | 1.3484 | 2.0887 | 1.5122 | 2.1768 | 2.1692 | 2.1692 | C12 | 2.5392 | 3.5050 | 2.7998 | 2.7998 | 3.9355 | 4.5419 | 4.5419 | 4.2773 | 2.4884 | 2.6402 | 1.5122 | 1.0987 | 1.1037 | 1.1037 | H13 | 3.4951 | 4.3500 | 3.8086 | 3.8086 | 4.1185 | 4.6025 | 4.6025 | 4.7065 | 2.6174 | 2.2933 | 2.1768 | 1.0987 | 1.7828 | 1.7828 | H14 | 2.8108 | 3.8242 | 2.6198 | 3.1593 | 4.5913 | 5.3523 | 5.0524 | 4.8308 | 3.2227 | 3.4182 | 2.1692 | 1.1037 | 1.7828 | 1.7662 | H15 | 2.8108 | 3.8242 | 3.1593 | 2.6198 | 4.5913 | 5.0524 | 5.3523 | 4.8308 | 3.2227 | 3.4182 | 2.1692 | 1.1037 | 1.7828 | 1.7662 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C11 | C9 | 124.937 | C1 | C11 | C12 | 114.303 | |
H2 | C1 | H3 | 107.812 | H2 | C1 | H4 | 107.812 | |
H2 | C1 | C11 | 113.516 | H3 | C1 | H4 | 106.324 | |
H3 | C1 | C11 | 110.535 | H4 | C1 | C11 | 110.535 | |
C5 | C9 | H10 | 114.471 | C5 | C9 | C11 | 128.537 | |
H6 | C5 | H7 | 106.425 | H6 | C5 | H8 | 107.625 | |
H6 | C5 | C9 | 110.844 | H7 | C5 | H8 | 107.625 | |
H7 | C5 | C9 | 110.844 | H8 | C5 | C9 | 113.174 | |
C9 | C11 | C12 | 120.760 | H10 | C9 | C11 | 116.992 | |
C11 | C12 | H13 | 112.012 | C11 | C12 | H14 | 111.091 | |
C11 | C12 | H15 | 111.091 | H13 | C12 | H14 | 108.049 | |
H13 | C12 | H15 | 108.049 | H14 | C12 | H15 | 106.312 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.524 | |||
2 | H | 0.157 | |||
3 | H | 0.155 | |||
4 | H | 0.155 | |||
5 | C | -0.500 | |||
6 | H | 0.157 | |||
7 | H | 0.157 | |||
8 | H | 0.156 | |||
9 | C | -0.158 | |||
10 | H | 0.115 | |||
11 | C | 0.188 | |||
12 | C | -0.517 | |||
13 | H | 0.154 | |||
14 | H | 0.152 | |||
15 | H | 0.152 |
x | y | z | Total | |
---|---|---|---|---|
-0.177 | 0.046 | 0.000 | 0.183 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.374 | -1.060 | 0.000 |
y | -1.060 | 10.715 | 0.000 |
z | 0.000 | 0.000 | 5.802 |
<r2> | 152.003 |
---|---|
(<r2>)1/2 | 12.329 |