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 | -233.262825 |
Energy at 298.15K | -233.272354 |
Nuclear repulsion energy | 210.973722 |
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' | 3180 | 3051 | 56.10 | |||
2 | A' | 3171 | 3043 | 2.46 | |||
3 | A' | 3153 | 3025 | 11.59 | |||
4 | A' | 3151 | 3023 | 8.45 | |||
5 | A' | 3140 | 3013 | 1.64 | |||
6 | A' | 3124 | 2997 | 6.09 | |||
7 | A' | 3041 | 2918 | 23.43 | |||
8 | A' | 3035 | 2912 | 30.79 | |||
9 | A' | 1728 | 1658 | 1.70 | |||
10 | A' | 1693 | 1624 | 3.44 | |||
11 | A' | 1550 | 1487 | 11.47 | |||
12 | A' | 1546 | 1484 | 16.87 | |||
13 | A' | 1471 | 1411 | 3.41 | |||
14 | A' | 1459 | 1399 | 15.08 | |||
15 | A' | 1457 | 1398 | 0.74 | |||
16 | A' | 1375 | 1319 | 0.90 | |||
17 | A' | 1354 | 1299 | 0.87 | |||
18 | A' | 1315 | 1262 | 1.25 | |||
19 | A' | 1196 | 1148 | 2.07 | |||
20 | A' | 1116 | 1071 | 1.44 | |||
21 | A' | 1068 | 1024 | 1.80 | |||
22 | A' | 959 | 920 | 26.80 | |||
23 | A' | 926 | 888 | 11.16 | |||
24 | A' | 618 | 593 | 6.42 | |||
25 | A' | 477 | 458 | 0.14 | |||
26 | A' | 331 | 317 | 2.07 | |||
27 | A' | 156 | 149 | 0.51 | |||
28 | A" | 3086 | 2961 | 19.02 | |||
29 | A" | 3084 | 2959 | 17.15 | |||
30 | A" | 1545 | 1482 | 11.84 | |||
31 | A" | 1541 | 1478 | 8.35 | |||
32 | A" | 1099 | 1055 | 1.66 | |||
33 | A" | 1093 | 1048 | 0.02 | |||
34 | A" | 1039 | 996 | 22.26 | |||
35 | A" | 993 | 952 | 27.02 | |||
36 | A" | 866 | 831 | 17.33 | |||
37 | A" | 735 | 705 | 25.50 | |||
38 | A" | 446 | 428 | 6.75 | |||
39 | A" | 209 | 201 | 0.00 | |||
40 | A" | 198 | 190 | 1.62 | |||
41 | A" | 129 | 123 | 0.00 | |||
42 | A" | 105 | 100 | 1.43 |
A | B | C |
---|---|---|
0.36677 | 0.04906 | 0.04398 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.317 | 2.959 | 0.000 |
H2 | 1.389 | 2.730 | 0.000 |
H3 | 0.095 | 3.574 | 0.884 |
H4 | 0.095 | 3.574 | -0.884 |
C5 | 1.034 | -2.490 | 0.000 |
H6 | 1.748 | -1.662 | 0.000 |
H7 | 1.232 | -3.112 | -0.884 |
H8 | 1.232 | -3.112 | 0.884 |
C9 | -0.395 | -2.016 | 0.000 |
H10 | -1.143 | -2.808 | 0.000 |
C11 | -0.824 | -0.743 | 0.000 |
H12 | -1.900 | -0.566 | 0.000 |
C13 | 0.000 | 0.458 | 0.000 |
H14 | 1.081 | 0.333 | 0.000 |
C15 | -0.506 | 1.701 | 0.000 |
H16 | -1.589 | 1.833 | 0.000 |
C1 | H2 | H3 | H4 | C5 | H6 | H7 | H8 | C9 | H10 | C11 | H12 | C13 | H14 | C15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.0957 | 1.0993 | 1.0993 | 5.4959 | 4.8379 | 6.2034 | 6.2034 | 5.0261 | 5.9489 | 3.8737 | 4.1648 | 2.5214 | 2.7351 | 1.5031 | 2.2136 | H2 | 1.0957 | 1.7794 | 1.7794 | 5.2321 | 4.4073 | 5.9113 | 5.9113 | 5.0705 | 6.0893 | 4.1180 | 4.6566 | 2.6633 | 2.4170 | 2.1559 | 3.1096 | H3 | 1.0993 | 1.7794 | 1.7683 | 6.1989 | 5.5613 | 7.0086 | 6.7820 | 5.6804 | 6.5601 | 4.5006 | 4.6798 | 3.2402 | 3.5008 | 2.1558 | 2.5779 | H4 | 1.0993 | 1.7794 | 1.7683 | 6.1989 | 5.5613 | 6.7820 | 7.0086 | 5.6804 | 6.5601 | 4.5006 | 4.6798 | 3.2402 | 3.5008 | 2.1558 | 2.5779 | C5 | 5.4959 | 5.2321 | 6.1989 | 6.1989 | 1.0933 | 1.0992 | 1.0992 | 1.5049 | 2.1997 | 2.5505 | 3.5081 | 3.1236 | 2.8231 | 4.4650 | 5.0562 | H6 | 4.8379 | 4.4073 | 5.5613 | 5.5613 | 1.0933 | 1.7751 | 1.7751 | 2.1719 | 3.1097 | 2.7320 | 3.8093 | 2.7479 | 2.1037 | 4.0491 | 4.8325 | H7 | 6.2034 | 5.9113 | 7.0086 | 6.7820 | 1.0992 | 1.7751 | 1.7678 | 2.1515 | 2.5523 | 3.2598 | 4.1321 | 3.8789 | 3.5601 | 5.1937 | 5.7617 | H8 | 6.2034 | 5.9113 | 6.7820 | 7.0086 | 1.0992 | 1.7751 | 1.7678 | 2.1515 | 2.5523 | 3.2598 | 4.1321 | 3.8789 | 3.5601 | 5.1937 | 5.7617 | C9 | 5.0261 | 5.0705 | 5.6804 | 5.6804 | 1.5049 | 2.1719 | 2.1515 | 2.1515 | 1.0891 | 1.3442 | 2.0901 | 2.5053 | 2.7744 | 3.7193 | 4.0304 | H10 | 5.9489 | 6.0893 | 6.5601 | 6.5601 | 2.1997 | 3.1097 | 2.5523 | 2.5523 | 1.0891 | 2.0896 | 2.3659 | 3.4597 | 3.8485 | 4.5539 | 4.6623 | C11 | 3.8737 | 4.1180 | 4.5006 | 4.5006 | 2.5505 | 2.7320 | 3.2598 | 3.2598 | 1.3442 | 2.0896 | 1.0901 | 1.4561 | 2.1882 | 2.4646 | 2.6868 | H12 | 4.1648 | 4.6566 | 4.6798 | 4.6798 | 3.5081 | 3.8093 | 4.1321 | 4.1321 | 2.0901 | 2.3659 | 1.0901 | 2.1585 | 3.1140 | 2.6621 | 2.4196 | C13 | 2.5214 | 2.6633 | 3.2402 | 3.2402 | 3.1236 | 2.7479 | 3.8789 | 3.8789 | 2.5053 | 3.4597 | 1.4561 | 2.1585 | 1.0885 | 1.3426 | 2.1013 | H14 | 2.7351 | 2.4170 | 3.5008 | 3.5008 | 2.8231 | 2.1037 | 3.5601 | 3.5601 | 2.7744 | 3.8485 | 2.1882 | 3.1140 | 1.0885 | 2.0956 | 3.0626 | C15 | 1.5031 | 2.1559 | 2.1558 | 2.1558 | 4.4650 | 4.0491 | 5.1937 | 5.1937 | 3.7193 | 4.5539 | 2.4646 | 2.6621 | 1.3426 | 2.0956 | 1.0908 | H16 | 2.2136 | 3.1096 | 2.5779 | 2.5779 | 5.0562 | 4.8325 | 5.7617 | 5.7617 | 4.0304 | 4.6623 | 2.6868 | 2.4196 | 2.1013 | 3.0626 | 1.0908 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C15 | C13 | 124.670 | C1 | C15 | H16 | 116.259 | |
H2 | C1 | H3 | 108.317 | H2 | C1 | H4 | 108.317 | |
H2 | C1 | C15 | 111.143 | H3 | C1 | H4 | 107.082 | |
H3 | C1 | C15 | 110.918 | H4 | C1 | C15 | 110.918 | |
C5 | C9 | H10 | 115.050 | C5 | C9 | C11 | 126.980 | |
H6 | C5 | H7 | 108.113 | H6 | C5 | H8 | 108.113 | |
H6 | C5 | C9 | 112.467 | H7 | C5 | H8 | 107.049 | |
H7 | C5 | C9 | 110.453 | H8 | C5 | C9 | 110.453 | |
C9 | C11 | H12 | 117.944 | C9 | C11 | C13 | 126.882 | |
H10 | C9 | C11 | 117.970 | C11 | C13 | H14 | 117.892 | |
C11 | C13 | C15 | 123.390 | H12 | C11 | C13 | 115.174 | |
C13 | C15 | H16 | 119.071 | H14 | C13 | C15 | 118.718 |
Electronic state
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | -0.666 | |||
2 | H | 0.218 | |||
3 | H | 0.225 | |||
4 | H | 0.225 | |||
5 | C | -0.673 | |||
6 | H | 0.221 | |||
7 | H | 0.226 | |||
8 | H | 0.226 | |||
9 | C | -0.197 | |||
10 | H | 0.207 | |||
11 | C | -0.213 | |||
12 | H | 0.205 | |||
13 | C | -0.222 | |||
14 | H | 0.204 | |||
15 | C | -0.191 | |||
16 | H | 0.204 |
x | y | z | Total | |
---|---|---|---|---|
0.244 | 0.132 | 0.000 | 0.278 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 259.176 |
---|---|
(<r2>)1/2 | 16.099 |