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 | -271.592397 |
Energy at 298.15K | |
HF Energy | -271.592397 |
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 | 3663 | 3591 | 5.80 | |||
2 | A | 3070 | 3010 | 91.54 | |||
3 | A | 3059 | 2999 | 22.17 | |||
4 | A | 3044 | 2984 | 5.60 | |||
5 | A | 3037 | 2977 | 52.55 | |||
6 | A | 3015 | 2956 | 39.61 | |||
7 | A | 3006 | 2947 | 37.71 | |||
8 | A | 2998 | 2939 | 28.07 | |||
9 | A | 2990 | 2932 | 40.12 | |||
10 | A | 2899 | 2842 | 67.19 | |||
11 | A | 1521 | 1491 | 1.72 | |||
12 | A | 1498 | 1468 | 3.37 | |||
13 | A | 1494 | 1465 | 1.09 | |||
14 | A | 1485 | 1456 | 0.35 | |||
15 | A | 1421 | 1393 | 3.70 | |||
16 | A | 1367 | 1340 | 32.18 | |||
17 | A | 1324 | 1298 | 0.14 | |||
18 | A | 1315 | 1290 | 0.94 | |||
19 | A | 1308 | 1282 | 6.45 | |||
20 | A | 1287 | 1262 | 5.44 | |||
21 | A | 1268 | 1243 | 17.08 | |||
22 | A | 1247 | 1223 | 1.29 | |||
23 | A | 1198 | 1174 | 19.10 | |||
24 | A | 1186 | 1163 | 2.99 | |||
25 | A | 1178 | 1155 | 2.09 | |||
26 | A | 1080 | 1059 | 58.58 | |||
27 | A | 1057 | 1036 | 41.46 | |||
28 | A | 1032 | 1011 | 7.51 | |||
29 | A | 977 | 957 | 1.37 | |||
30 | A | 962 | 943 | 3.67 | |||
31 | A | 943 | 924 | 7.24 | |||
32 | A | 882 | 865 | 0.05 | |||
33 | A | 864 | 847 | 0.11 | |||
34 | A | 808 | 792 | 0.86 | |||
35 | A | 758 | 743 | 1.96 | |||
36 | A | 615 | 602 | 0.53 | |||
37 | A | 528 | 517 | 5.08 | |||
38 | A | 467 | 457 | 7.37 | |||
39 | A | 351 | 344 | 17.77 | |||
40 | A | 290 | 284 | 106.11 | |||
41 | A | 178 | 174 | 0.76 | |||
42 | A | 35i | 34i | 0.14 |
A | B | C |
---|---|---|
0.21237 | 0.09998 | 0.07467 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
H1 | -2.179 | 1.271 | -0.626 |
H2 | -1.767 | 1.123 | 1.084 |
C3 | -1.477 | 0.797 | 0.074 |
H4 | -2.079 | -1.112 | -0.883 |
H5 | -1.989 | -1.193 | 0.875 |
C6 | -1.504 | -0.765 | -0.014 |
H7 | 0.261 | -1.407 | -1.160 |
H8 | 0.203 | -2.118 | 0.463 |
C9 | -0.021 | -1.212 | -0.114 |
H10 | 0.269 | 2.159 | 0.237 |
H11 | 0.181 | 1.246 | -1.289 |
C12 | -0.013 | 1.192 | -0.206 |
H13 | 0.774 | 0.051 | 1.464 |
C14 | 0.790 | 0.004 | 0.356 |
H15 | 2.604 | 0.692 | 0.197 |
O16 | 2.134 | -0.100 | -0.117 |
H1 | H2 | C3 | H4 | H5 | C6 | H7 | H8 | C9 | H10 | H11 | C12 | H13 | C14 | H15 | O16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
H1 | 1.7656 | 1.0986 | 2.3991 | 2.8918 | 2.2309 | 3.6616 | 4.2834 | 3.3286 | 2.7431 | 2.4508 | 2.2071 | 3.8180 | 3.3741 | 4.8878 | 4.5540 | H2 | 1.7656 | 1.1006 | 2.9939 | 2.3359 | 2.1999 | 3.9435 | 3.8436 | 3.1518 | 2.4367 | 3.0733 | 2.1788 | 2.7842 | 2.8852 | 4.4816 | 4.2616 | C3 | 1.0986 | 1.1006 | 2.2186 | 2.2055 | 1.5648 | 3.0661 | 3.3873 | 2.4878 | 2.2207 | 2.1930 | 1.5420 | 2.7492 | 2.4188 | 4.0850 | 3.7262 | H4 | 2.3991 | 2.9939 | 2.2186 | 1.7625 | 1.0987 | 2.3742 | 2.8343 | 2.1990 | 4.1795 | 3.2911 | 3.1675 | 3.8733 | 3.3185 | 5.1339 | 4.4004 | H5 | 2.8918 | 2.3359 | 2.2055 | 1.7625 | 1.0993 | 3.0412 | 2.4149 | 2.2026 | 4.0917 | 3.9170 | 3.2804 | 3.0869 | 3.0704 | 5.0115 | 4.3798 | C6 | 2.2309 | 2.1999 | 1.5648 | 1.0987 | 1.0993 | 2.2000 | 2.2299 | 1.5517 | 3.4289 | 2.9173 | 2.4676 | 2.8353 | 2.4477 | 4.3644 | 3.7001 | H7 | 3.6616 | 3.9435 | 3.0661 | 2.3742 | 3.0412 | 2.2000 | 1.7732 | 1.1008 | 3.8302 | 2.6575 | 2.7820 | 3.0458 | 2.1377 | 3.4270 | 2.5117 | H8 | 4.2834 | 3.8436 | 3.3873 | 2.8343 | 2.4149 | 2.2299 | 1.7732 | 1.0981 | 4.2836 | 3.7934 | 3.3839 | 2.4561 | 2.2043 | 3.7061 | 2.8531 | C9 | 3.3286 | 3.1518 | 2.4878 | 2.1990 | 2.2026 | 1.5517 | 1.1008 | 1.0981 | 3.4011 | 2.7315 | 2.4050 | 2.1719 | 1.5350 | 3.2581 | 2.4254 | H10 | 2.7431 | 2.4367 | 2.2207 | 4.1795 | 4.0917 | 3.4289 | 3.8302 | 4.2836 | 3.4011 | 1.7813 | 1.1009 | 2.4908 | 2.2204 | 2.7581 | 2.9507 | H11 | 2.4508 | 3.0733 | 2.1930 | 3.2911 | 3.9170 | 2.9173 | 2.6575 | 3.7934 | 2.7315 | 1.7813 | 1.1018 | 3.0600 | 2.1498 | 2.8968 | 2.6461 | C12 | 2.2071 | 2.1788 | 1.5420 | 3.1675 | 3.2804 | 2.4676 | 2.7820 | 3.3839 | 2.4050 | 1.1009 | 1.1018 | 2.1708 | 1.5404 | 2.6953 | 2.5076 | H13 | 3.8180 | 2.7842 | 2.7492 | 3.8733 | 3.0869 | 2.8353 | 3.0458 | 2.4561 | 2.1719 | 2.4908 | 3.0600 | 2.1708 | 1.1097 | 2.3168 | 2.0916 | C14 | 3.3741 | 2.8852 | 2.4188 | 3.3185 | 3.0704 | 2.4477 | 2.1377 | 2.2043 | 1.5350 | 2.2204 | 2.1498 | 1.5404 | 1.1097 | 1.9469 | 1.4286 | H15 | 4.8878 | 4.4816 | 4.0850 | 5.1339 | 5.0115 | 4.3644 | 3.4270 | 3.7061 | 3.2581 | 2.7581 | 2.8968 | 2.6953 | 2.3168 | 1.9469 | 0.9732 | O16 | 4.5540 | 4.2616 | 3.7262 | 4.4004 | 4.3798 | 3.7001 | 2.5117 | 2.8531 | 2.4254 | 2.9507 | 2.6461 | 2.5076 | 2.0916 | 1.4286 | 0.9732 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
H1 | C3 | H2 | 106.653 | H1 | C3 | C6 | 112.710 | |
H1 | C3 | C12 | 112.435 | H2 | C3 | C6 | 110.038 | |
H2 | C3 | C12 | 109.845 | C3 | C6 | H4 | 111.673 | |
C3 | C6 | H5 | 110.597 | C3 | C6 | C9 | 105.928 | |
C3 | C12 | H10 | 113.361 | C3 | C12 | H11 | 110.926 | |
C3 | C12 | C14 | 103.449 | H4 | C6 | H5 | 106.465 | |
H4 | C6 | C9 | 111.075 | H5 | C6 | C9 | 111.184 | |
C6 | C3 | C12 | 105.188 | C6 | C9 | H7 | 110.910 | |
C6 | C9 | H8 | 113.604 | C6 | C9 | C14 | 104.988 | |
H7 | C9 | H8 | 107.340 | H7 | C9 | C14 | 107.088 | |
H8 | C9 | C14 | 112.771 | C9 | C14 | C12 | 102.929 | |
C9 | C14 | H13 | 109.343 | C9 | C14 | O16 | 109.924 | |
H10 | C12 | H11 | 107.808 | H10 | C12 | C14 | 113.572 | |
H11 | C12 | C14 | 107.592 | C12 | C14 | H13 | 108.876 | |
C12 | C14 | O16 | 115.324 | H13 | C14 | O16 | 110.132 | |
C14 | O16 | H15 | 107.063 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | H | 0.144 | |||
2 | H | 0.142 | |||
3 | C | -0.286 | |||
4 | H | 0.145 | |||
5 | H | 0.143 | |||
6 | C | -0.287 | |||
7 | H | 0.153 | |||
8 | H | 0.146 | |||
9 | C | -0.286 | |||
10 | H | 0.130 | |||
11 | H | 0.147 | |||
12 | C | -0.302 | |||
13 | H | 0.111 | |||
14 | C | 0.128 | |||
15 | H | 0.383 | |||
16 | O | -0.612 |
x | y | z | Total | |
---|---|---|---|---|
-0.553 | 1.174 | 0.746 | 1.497 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.805 | 0.224 | -0.015 |
y | 0.224 | 8.269 | 0.092 |
z | -0.015 | 0.092 | 7.362 |
<r2> | 167.323 |
---|---|
(<r2>)1/2 | 12.935 |