Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology | |
You are here: Calculated > Energy > Optimized > Energy |
State | Conformation | minimum conformation | conformer description | state description |
---|---|---|---|---|
1 | 1 | yes | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -234.617954 |
Energy at 298.15K | -234.627721 |
HF Energy | -234.617954 |
Nuclear repulsion energy | 218.920974 |
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 | 3250 | 3107 | 13.86 | |||
2 | A | 3177 | 3037 | 30.06 | |||
3 | A | 3171 | 3031 | 16.26 | |||
4 | A | 3156 | 3017 | 18.21 | |||
5 | A | 3153 | 3015 | 11.76 | |||
6 | A | 3137 | 2999 | 6.76 | |||
7 | A | 3104 | 2967 | 16.43 | |||
8 | A | 3079 | 2944 | 13.67 | |||
9 | A | 3050 | 2916 | 23.89 | |||
10 | A | 3041 | 2908 | 25.29 | |||
11 | A | 1762 | 1685 | 3.10 | |||
12 | A | 1733 | 1657 | 16.83 | |||
13 | A | 1504 | 1438 | 9.25 | |||
14 | A | 1491 | 1425 | 2.46 | |||
15 | A | 1487 | 1421 | 12.06 | |||
16 | A | 1459 | 1395 | 5.28 | |||
17 | A | 1444 | 1380 | 7.96 | |||
18 | A | 1406 | 1345 | 3.04 | |||
19 | A | 1356 | 1296 | 2.54 | |||
20 | A | 1336 | 1277 | 1.51 | |||
21 | A | 1302 | 1245 | 0.46 | |||
22 | A | 1245 | 1190 | 1.38 | |||
23 | A | 1136 | 1086 | 2.69 | |||
24 | A | 1102 | 1053 | 7.93 | |||
25 | A | 1077 | 1030 | 1.54 | |||
26 | A | 1041 | 996 | 9.37 | |||
27 | A | 1027 | 982 | 0.61 | |||
28 | A | 1008 | 963 | 2.13 | |||
29 | A | 980 | 937 | 28.59 | |||
30 | A | 962 | 920 | 17.00 | |||
31 | A | 930 | 889 | 5.35 | |||
32 | A | 887 | 848 | 4.26 | |||
33 | A | 739 | 706 | 29.71 | |||
34 | A | 614 | 587 | 7.41 | |||
35 | A | 571 | 546 | 1.85 | |||
36 | A | 536 | 512 | 13.90 | |||
37 | A | 412 | 394 | 0.47 | |||
38 | A | 284 | 271 | 0.08 | |||
39 | A | 222 | 212 | 0.14 | |||
40 | A | 173 | 166 | 0.35 | |||
41 | A | 122 | 117 | 0.04 | |||
42 | A | 35 | 33 | 0.10 |
A | B | C |
---|---|---|
0.22230 | 0.06539 | 0.06307 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -2.284 | -0.106 | -0.767 |
H2 | -3.231 | 0.407 | -0.589 |
H3 | -1.701 | 0.494 | -1.464 |
H4 | -2.524 | -1.051 | -1.260 |
C5 | -1.569 | -0.360 | 0.521 |
H6 | -2.098 | -0.993 | 1.226 |
C7 | -0.377 | 0.090 | 0.889 |
H8 | -0.001 | -0.221 | 1.858 |
C9 | 0.539 | 0.984 | 0.113 |
H10 | 0.050 | 1.371 | -0.784 |
H11 | 0.768 | 1.866 | 0.720 |
C12 | 1.842 | 0.348 | -0.294 |
H13 | 2.592 | 1.030 | -0.680 |
C14 | 2.125 | -0.942 | -0.231 |
H15 | 3.085 | -1.320 | -0.555 |
H16 | 1.407 | -1.662 | 0.140 |
C1 | H2 | H3 | H4 | C5 | H6 | C7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0920 | 1.0880 | 1.0918 | 1.4956 | 2.1900 | 2.5334 | 3.4814 | 3.1517 | 2.7625 | 3.9261 | 4.1780 | 5.0077 | 4.5193 | 5.5082 | 4.1065 | H2 | 1.0920 | 1.7645 | 1.7535 | 2.1408 | 2.5570 | 3.2293 | 4.1008 | 3.8783 | 3.4257 | 4.4534 | 5.0823 | 5.8575 | 5.5348 | 6.5478 | 5.1303 | H3 | 1.0880 | 1.7645 | 1.7616 | 2.1648 | 3.0989 | 2.7296 | 3.7994 | 2.7828 | 2.0736 | 3.5704 | 3.7344 | 4.3972 | 4.2684 | 5.1980 | 4.1080 | H4 | 1.0918 | 1.7535 | 1.7616 | 2.1357 | 2.5227 | 3.2446 | 4.0960 | 3.9251 | 3.5664 | 4.8230 | 4.6854 | 5.5535 | 4.7626 | 5.6591 | 4.2169 | C5 | 1.4956 | 2.1408 | 2.1648 | 2.1357 | 1.0851 | 1.3260 | 2.0655 | 2.5336 | 2.7063 | 3.2333 | 3.5782 | 4.5492 | 3.8144 | 4.8723 | 3.2704 | H6 | 2.1900 | 2.5570 | 3.0989 | 2.5227 | 1.0851 | 2.0612 | 2.3229 | 3.4794 | 3.7746 | 4.0796 | 4.4313 | 5.4525 | 4.4674 | 5.4901 | 3.7295 | C7 | 2.5334 | 3.2293 | 2.7296 | 3.2446 | 1.3260 | 2.0612 | 1.0850 | 1.4975 | 2.1502 | 2.1195 | 2.5285 | 3.4881 | 2.9293 | 4.0077 | 2.6103 | H8 | 3.4814 | 4.1008 | 3.7994 | 4.0960 | 2.0655 | 2.3229 | 1.0850 | 2.1885 | 3.0849 | 2.4975 | 2.8898 | 3.8383 | 3.0661 | 4.0685 | 2.6475 | C9 | 3.1517 | 3.8783 | 2.7828 | 3.9251 | 2.5336 | 3.4794 | 1.4975 | 2.1885 | 1.0921 | 1.0950 | 1.5059 | 2.2014 | 2.5182 | 3.4977 | 2.7845 | H10 | 2.7625 | 3.4257 | 2.0736 | 3.5664 | 2.7063 | 3.7746 | 2.1502 | 3.0849 | 1.0921 | 1.7383 | 2.1212 | 2.5672 | 3.1563 | 4.0626 | 3.4489 | H11 | 3.9261 | 4.4534 | 3.5704 | 4.8230 | 3.2333 | 4.0796 | 2.1195 | 2.4975 | 1.0950 | 1.7383 | 2.1182 | 2.4475 | 3.2602 | 4.1405 | 3.6316 | C12 | 4.1780 | 5.0823 | 3.7344 | 4.6854 | 3.5782 | 4.4313 | 2.5285 | 2.8898 | 1.5059 | 2.1212 | 2.1182 | 1.0850 | 1.3220 | 2.0962 | 2.1017 | H13 | 5.0077 | 5.8575 | 4.3972 | 5.5535 | 4.5492 | 5.4525 | 3.4881 | 3.8383 | 2.2014 | 2.5672 | 2.4475 | 1.0850 | 2.0759 | 2.4042 | 3.0537 | C14 | 4.5193 | 5.5348 | 4.2684 | 4.7626 | 3.8144 | 4.4674 | 2.9293 | 3.0661 | 2.5182 | 3.1563 | 3.2602 | 1.3220 | 2.0759 | 1.0815 | 1.0823 | H15 | 5.5082 | 6.5478 | 5.1980 | 5.6591 | 4.8723 | 5.4901 | 4.0077 | 4.0685 | 3.4977 | 4.0626 | 4.1405 | 2.0962 | 2.4042 | 1.0815 | 1.8483 | H16 | 4.1065 | 5.1303 | 4.1080 | 4.2169 | 3.2704 | 3.7295 | 2.6103 | 2.6475 | 2.7845 | 3.4489 | 3.6316 | 2.1017 | 3.0537 | 1.0823 | 1.8483 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C5 | H6 | 115.200 | C1 | C5 | C7 | 127.659 | |
H2 | C1 | H3 | 108.078 | H2 | C1 | H4 | 106.827 | |
H2 | C1 | C5 | 110.687 | H3 | C1 | H4 | 107.832 | |
H3 | C1 | C5 | 112.891 | H4 | C1 | C5 | 110.292 | |
C5 | C7 | H8 | 117.550 | C5 | C7 | C9 | 127.514 | |
H6 | C5 | C7 | 117.141 | C7 | C9 | H10 | 111.302 | |
C7 | C9 | H11 | 108.688 | C7 | C9 | C12 | 114.680 | |
H8 | C7 | C9 | 114.934 | C9 | C12 | H13 | 115.396 | |
C9 | C12 | C14 | 125.744 | H10 | C9 | H11 | 105.269 | |
H10 | C9 | C12 | 108.415 | H11 | C9 | C12 | 108.019 | |
C12 | C14 | H15 | 121.090 | C12 | C14 | H16 | 121.568 | |
H13 | C12 | C14 | 118.855 | H15 | C14 | H16 | 117.341 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.243 | |||
2 | H | 0.093 | |||
3 | H | 0.090 | |||
4 | H | 0.092 | |||
5 | C | -0.138 | |||
6 | H | 0.121 | |||
7 | C | -0.180 | |||
8 | H | 0.139 | |||
9 | C | -0.127 | |||
10 | H | 0.101 | |||
11 | H | 0.100 | |||
12 | C | -0.106 | |||
13 | H | 0.127 | |||
14 | C | -0.305 | |||
15 | H | 0.114 | |||
16 | H | 0.121 |
x | y | z | Total | |
---|---|---|---|---|
-0.328 | 0.226 | -0.305 | 0.502 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 12.475 | 0.400 | 0.194 |
y | 0.400 | 10.040 | -0.612 |
z | 0.194 | -0.612 | 8.826 |
<r2> | 206.806 |
---|---|
(<r2>)1/2 | 14.381 |