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 | C1 | 1A |
hartrees | |
---|---|
Energy at 0K | -271.468363 |
Energy at 298.15K | -271.480277 |
Nuclear repulsion energy | 252.961102 |
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 | 3665 | 3627 | 4.82 | |||
2 | A | 3044 | 3012 | 78.50 | |||
3 | A | 3030 | 2998 | 19.46 | |||
4 | A | 3016 | 2984 | 12.27 | |||
5 | A | 3012 | 2980 | 47.64 | |||
6 | A | 2994 | 2963 | 42.01 | |||
7 | A | 2983 | 2952 | 29.42 | |||
8 | A | 2970 | 2939 | 27.38 | |||
9 | A | 2964 | 2933 | 34.95 | |||
10 | A | 2880 | 2851 | 60.22 | |||
11 | A | 1485 | 1469 | 3.72 | |||
12 | A | 1460 | 1444 | 7.46 | |||
13 | A | 1457 | 1441 | 2.43 | |||
14 | A | 1449 | 1434 | 2.41 | |||
15 | A | 1396 | 1382 | 2.70 | |||
16 | A | 1337 | 1323 | 32.17 | |||
17 | A | 1301 | 1287 | 0.04 | |||
18 | A | 1288 | 1274 | 9.42 | |||
19 | A | 1281 | 1268 | 5.86 | |||
20 | A | 1262 | 1249 | 6.66 | |||
21 | A | 1246 | 1233 | 8.31 | |||
22 | A | 1231 | 1219 | 12.12 | |||
23 | A | 1178 | 1166 | 9.17 | |||
24 | A | 1165 | 1152 | 8.11 | |||
25 | A | 1160 | 1148 | 4.09 | |||
26 | A | 1071 | 1060 | 44.85 | |||
27 | A | 1055 | 1044 | 44.35 | |||
28 | A | 1026 | 1015 | 10.66 | |||
29 | A | 970 | 960 | 0.58 | |||
30 | A | 947 | 937 | 12.09 | |||
31 | A | 932 | 922 | 5.02 | |||
32 | A | 881 | 872 | 0.08 | |||
33 | A | 864 | 855 | 0.05 | |||
34 | A | 797 | 788 | 1.95 | |||
35 | A | 754 | 746 | 1.31 | |||
36 | A | 599 | 593 | 0.72 | |||
37 | A | 526 | 521 | 5.52 | |||
38 | A | 457 | 452 | 8.10 | |||
39 | A | 352 | 348 | 25.22 | |||
40 | A | 296 | 293 | 108.80 | |||
41 | A | 181 | 179 | 0.75 | |||
42 | A | 33 | 32 | 0.15 |
A | B | C |
---|---|---|
0.21233 | 0.10035 | 0.07502 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | 2.213 | -1.306 | -0.519 |
H2 | 1.711 | -1.041 | 1.155 |
C3 | 1.474 | -0.785 | 0.108 |
H4 | 1.960 | 1.027 | -1.048 |
H5 | 2.106 | 1.247 | 0.694 |
C6 | 1.499 | 0.759 | -0.084 |
H7 | -0.337 | 1.523 | -1.041 |
H8 | -0.160 | 2.068 | 0.633 |
C9 | 0.017 | 1.218 | -0.042 |
H10 | -0.258 | -2.170 | 0.207 |
H11 | -0.147 | -1.224 | -1.300 |
C12 | 0.027 | -1.190 | -0.210 |
H13 | -0.819 | -0.110 | 1.470 |
C14 | -0.795 | -0.022 | 0.361 |
H15 | -2.622 | -0.679 | 0.155 |
O16 | -2.123 | 0.098 | -0.150 |
H1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7672 | 1.1005 | 2.4053 | 2.8286 | 2.2280 | 3.8442 | 4.2829 | 3.3797 | 2.7168 | 2.4877 | 2.2112 | 3.8187 | 3.3872 | 4.9224 | 4.5724 | H2 | 1.7672 | 1.1035 | 3.0315 | 2.3679 | 2.1959 | 3.9480 | 3.6659 | 3.0669 | 2.4589 | 3.0839 | 2.1724 | 2.7145 | 2.8189 | 4.4616 | 4.2064 | C3 | 1.1005 | 1.1035 | 2.2031 | 2.2075 | 1.5563 | 3.1500 | 3.3292 | 2.4812 | 2.2198 | 2.1914 | 1.5357 | 2.7511 | 2.4069 | 4.0977 | 3.7120 | H4 | 2.4053 | 3.0315 | 2.2031 | 1.7618 | 1.1009 | 2.3496 | 2.8990 | 2.1962 | 4.0882 | 3.0930 | 3.0579 | 3.9183 | 3.2668 | 5.0350 | 4.2818 | H5 | 2.8286 | 2.3679 | 2.2075 | 1.7618 | 1.1007 | 3.0090 | 2.4110 | 2.2155 | 4.1839 | 3.8936 | 3.3288 | 3.3171 | 3.1837 | 5.1344 | 4.4629 | C6 | 2.2280 | 2.1959 | 1.5563 | 1.1009 | 1.1007 | 2.2069 | 2.2318 | 1.5526 | 3.4286 | 2.8500 | 2.4462 | 2.9235 | 2.4641 | 4.3722 | 3.6826 | H7 | 3.8442 | 3.9480 | 3.1500 | 2.3496 | 3.0090 | 2.2069 | 1.7696 | 1.1025 | 3.8990 | 2.7653 | 2.8602 | 3.0331 | 2.1355 | 3.3912 | 2.4519 | H8 | 4.2829 | 3.6659 | 3.3292 | 2.8990 | 2.4110 | 2.2318 | 1.7696 | 1.1000 | 4.2607 | 3.8177 | 3.3704 | 2.4241 | 2.2006 | 3.7201 | 2.8893 | C9 | 3.3797 | 3.0669 | 2.4812 | 2.1962 | 2.2155 | 1.5526 | 1.1025 | 1.1000 | 3.4085 | 2.7518 | 2.4137 | 2.1788 | 1.5354 | 3.2562 | 2.4173 | H10 | 2.7168 | 2.4589 | 2.2198 | 4.0882 | 4.1839 | 3.4286 | 3.8990 | 4.2607 | 3.4085 | 1.7835 | 1.1029 | 2.4807 | 2.2201 | 2.7959 | 2.9579 | H11 | 2.4877 | 3.0839 | 2.1914 | 3.0930 | 3.8936 | 2.8500 | 2.7653 | 3.8177 | 2.7518 | 1.7835 | 1.1045 | 3.0602 | 2.1509 | 2.9224 | 2.6404 | C12 | 2.2112 | 2.1724 | 1.5357 | 3.0579 | 3.3288 | 2.4462 | 2.8602 | 3.3704 | 2.4137 | 1.1029 | 1.1045 | 2.1688 | 1.5384 | 2.7225 | 2.5064 | H13 | 3.8187 | 2.7145 | 2.7511 | 3.9183 | 3.3171 | 2.9235 | 3.0331 | 2.4241 | 2.1788 | 2.4807 | 3.0602 | 2.1688 | 1.1119 | 2.3030 | 2.0893 | C14 | 3.3872 | 2.8189 | 2.4069 | 3.2668 | 3.1837 | 2.4641 | 2.1355 | 2.2006 | 1.5354 | 2.2201 | 2.1509 | 1.5384 | 1.1119 | 1.9533 | 1.4281 | H15 | 4.9224 | 4.4616 | 4.0977 | 5.0350 | 5.1344 | 4.3722 | 3.3912 | 3.7201 | 3.2562 | 2.7959 | 2.9224 | 2.7225 | 2.3030 | 1.9533 | 0.9728 | O16 | 4.5724 | 4.2064 | 3.7120 | 4.2818 | 4.4629 | 3.6826 | 2.4519 | 2.8893 | 2.4173 | 2.9579 | 2.6404 | 2.5064 | 2.0893 | 1.4281 | 0.9728 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 106.604 | H1 | C3 | C6 | 112.860 | |
H1 | C3 | C12 | 112.981 | H2 | C3 | C6 | 110.131 | |
H2 | C3 | C12 | 109.709 | C3 | C6 | H4 | 110.845 | |
C3 | C6 | H5 | 111.210 | C3 | C6 | C9 | 105.900 | |
C3 | C12 | H10 | 113.534 | C3 | C12 | H11 | 111.146 | |
C3 | C12 | C14 | 103.061 | H4 | C6 | H5 | 106.298 | |
H4 | C6 | C9 | 110.564 | H5 | C6 | C9 | 112.105 | |
C6 | C3 | C12 | 104.580 | C6 | C9 | H7 | 111.313 | |
C6 | C9 | H8 | 113.475 | C6 | C9 | C14 | 105.867 | |
H7 | C9 | H8 | 106.928 | H7 | C9 | C14 | 106.955 | |
H8 | C9 | C14 | 112.179 | C9 | C14 | C12 | 103.486 | |
C9 | C14 | H13 | 109.737 | C9 | C14 | O16 | 109.258 | |
H10 | C12 | H11 | 107.793 | H10 | C12 | C14 | 113.368 | |
H11 | C12 | C14 | 107.814 | C12 | C14 | H13 | 108.771 | |
C12 | C14 | O16 | 115.271 | H13 | C14 | O16 | 110.066 | |
C14 | O16 | H15 | 107.378 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.219 | |||
2 | H | 0.213 | |||
3 | C | -0.443 | |||
4 | H | 0.219 | |||
5 | H | 0.216 | |||
6 | C | -0.419 | |||
7 | H | 0.227 | |||
8 | H | 0.219 | |||
9 | C | -0.436 | |||
10 | H | 0.203 | |||
11 | H | 0.214 | |||
12 | C | -0.440 | |||
13 | H | 0.182 | |||
14 | C | -0.012 | |||
15 | H | 0.372 | |||
16 | O | -0.531 |
x | y | z | Total | |
---|---|---|---|---|
0.424 | -1.226 | 0.835 | 1.543 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.539 | 0.213 | 0.005 |
y | 0.213 | 9.051 | -0.088 |
z | 0.005 | -0.088 | 7.937 |
<r2> | 167.462 |
---|---|
(<r2>)1/2 | 12.941 |