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 | -250.578696 |
Energy at 298.15K | -250.588099 |
Nuclear repulsion energy | 220.741835 |
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 | 3164 | 3030 | 13.23 | |||
2 | A | 3157 | 3023 | 14.01 | |||
3 | A | 3147 | 3014 | 25.59 | |||
4 | A | 3139 | 3006 | 29.61 | |||
5 | A | 3109 | 2977 | 3.96 | |||
6 | A | 3070 | 2940 | 11.57 | |||
7 | A | 3066 | 2936 | 21.77 | |||
8 | A | 3057 | 2928 | 13.77 | |||
9 | A | 3047 | 2918 | 2.83 | |||
10 | A | 2376 | 2276 | 11.37 | |||
11 | A | 1502 | 1438 | 2.23 | |||
12 | A | 1497 | 1433 | 7.43 | |||
13 | A | 1493 | 1429 | 5.47 | |||
14 | A | 1486 | 1423 | 9.48 | |||
15 | A | 1476 | 1414 | 0.38 | |||
16 | A | 1404 | 1344 | 2.14 | |||
17 | A | 1399 | 1340 | 4.64 | |||
18 | A | 1370 | 1312 | 0.23 | |||
19 | A | 1338 | 1281 | 1.41 | |||
20 | A | 1307 | 1251 | 3.24 | |||
21 | A | 1273 | 1219 | 1.58 | |||
22 | A | 1181 | 1131 | 2.20 | |||
23 | A | 1144 | 1096 | 0.17 | |||
24 | A | 1111 | 1064 | 4.48 | |||
25 | A | 1058 | 1013 | 1.34 | |||
26 | A | 997 | 954 | 1.93 | |||
27 | A | 966 | 925 | 4.16 | |||
28 | A | 906 | 867 | 0.43 | |||
29 | A | 810 | 776 | 0.33 | |||
30 | A | 764 | 732 | 3.48 | |||
31 | A | 571 | 547 | 0.14 | |||
32 | A | 541 | 518 | 1.16 | |||
33 | A | 390 | 373 | 0.29 | |||
34 | A | 322 | 309 | 0.92 | |||
35 | A | 276 | 265 | 0.11 | |||
36 | A | 216 | 207 | 0.15 | |||
37 | A | 204 | 195 | 2.44 | |||
38 | A | 162 | 156 | 5.61 | |||
39 | A | 83 | 79 | 1.52 |
A | B | C |
---|---|---|
0.21832 | 0.07415 | 0.05929 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | -1.518 | -0.291 | 0.114 |
N2 | -2.586 | -0.680 | -0.090 |
C3 | -0.025 | 1.638 | -0.149 |
H4 | -0.133 | 1.675 | -1.235 |
H5 | -0.787 | 2.281 | 0.291 |
H6 | 0.954 | 2.037 | 0.116 |
C7 | 2.299 | -0.420 | 0.074 |
H8 | 2.452 | -0.376 | 1.156 |
H9 | 2.979 | -1.174 | -0.326 |
H10 | 2.596 | 0.544 | -0.345 |
C11 | 0.858 | -0.770 | -0.265 |
H12 | 0.715 | -0.779 | -1.350 |
H13 | 0.632 | -1.780 | 0.085 |
C14 | -0.163 | 0.199 | 0.357 |
H15 | -0.019 | 0.195 | 1.444 |
C1 | N2 | C3 | H4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.1545 | 2.4530 | 2.7573 | 2.6797 | 3.3959 | 3.8196 | 4.1056 | 4.6042 | 4.2226 | 2.4535 | 2.7143 | 2.6156 | 1.4616 | 2.0624 | N2 | 1.1545 | 3.4543 | 3.5880 | 3.4856 | 4.4674 | 4.8944 | 5.1984 | 5.5917 | 5.3300 | 3.4493 | 3.5342 | 3.4047 | 2.6161 | 3.1159 | C3 | 2.4530 | 3.4543 | 1.0919 | 1.0904 | 1.0904 | 3.1117 | 3.4489 | 4.1181 | 2.8464 | 2.5669 | 2.7977 | 3.4883 | 1.5313 | 2.1491 | H4 | 2.7573 | 3.5880 | 1.0919 | 1.7680 | 1.7716 | 3.4663 | 4.0752 | 4.3157 | 3.0847 | 2.8106 | 2.5985 | 3.7769 | 2.1712 | 3.0628 | H5 | 2.6797 | 3.4856 | 1.0904 | 1.7680 | 1.7672 | 4.1067 | 4.2780 | 5.1480 | 3.8556 | 3.5107 | 3.7832 | 4.3072 | 2.1750 | 2.5040 | H6 | 3.3959 | 4.4674 | 1.0904 | 1.7716 | 1.7672 | 2.8009 | 3.0248 | 3.8215 | 2.2662 | 2.8343 | 3.1835 | 3.8312 | 2.1644 | 2.4705 | C7 | 3.8196 | 4.8944 | 3.1117 | 3.4663 | 4.1067 | 2.8009 | 1.0936 | 1.0915 | 1.0919 | 1.5213 | 2.1602 | 2.1523 | 2.5538 | 2.7618 | H8 | 4.1056 | 5.1984 | 3.4489 | 4.0752 | 4.2780 | 3.0248 | 1.0936 | 1.7639 | 1.7668 | 2.1716 | 3.0757 | 2.5365 | 2.7938 | 2.5523 | H9 | 4.6042 | 5.5917 | 4.1181 | 4.3157 | 5.1480 | 3.8215 | 1.0915 | 1.7639 | 1.7599 | 2.1601 | 2.5161 | 2.4593 | 3.4958 | 3.7411 | H10 | 4.2226 | 5.3300 | 2.8464 | 3.0847 | 3.8556 | 2.2662 | 1.0919 | 1.7668 | 1.7599 | 2.1798 | 2.5090 | 3.0732 | 2.8670 | 3.1872 | C11 | 2.4535 | 3.4493 | 2.5669 | 2.8106 | 3.5107 | 2.8343 | 1.5213 | 2.1716 | 2.1601 | 2.1798 | 1.0943 | 1.0930 | 1.5385 | 2.1499 | H12 | 2.7143 | 3.5342 | 2.7977 | 2.5985 | 3.7832 | 3.1835 | 2.1602 | 3.0757 | 2.5161 | 2.5090 | 1.0943 | 1.7517 | 2.1538 | 3.0486 | H13 | 2.6156 | 3.4047 | 3.4883 | 3.7769 | 4.3072 | 3.8312 | 2.1523 | 2.5365 | 2.4593 | 3.0732 | 1.0930 | 1.7517 | 2.1499 | 2.4849 | C14 | 1.4616 | 2.6161 | 1.5313 | 2.1712 | 2.1750 | 2.1644 | 2.5538 | 2.7938 | 3.4958 | 2.8670 | 1.5385 | 2.1538 | 2.1499 | 1.0967 | H15 | 2.0624 | 3.1159 | 2.1491 | 3.0628 | 2.5040 | 2.4705 | 2.7618 | 2.5523 | 3.7411 | 3.1872 | 2.1499 | 3.0486 | 2.4849 | 1.0967 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C14 | C3 | 110.065 | C1 | C14 | C11 | 109.702 | |
C1 | C14 | H15 | 106.576 | N2 | C1 | C14 | 179.364 | |
C3 | C14 | C11 | 113.475 | C3 | C14 | H15 | 108.597 | |
H4 | C3 | H5 | 108.212 | H4 | C3 | H6 | 108.537 | |
H4 | C3 | C14 | 110.608 | H5 | C3 | H6 | 108.252 | |
H5 | C3 | C14 | 110.993 | H6 | C3 | C14 | 110.158 | |
C7 | C11 | H12 | 110.293 | C7 | C11 | H13 | 109.742 | |
C7 | C11 | C14 | 113.156 | H8 | C7 | H9 | 107.647 | |
H8 | C7 | H10 | 107.884 | H8 | C7 | C11 | 111.239 | |
H9 | C7 | H10 | 107.423 | H9 | C7 | C11 | 110.450 | |
H10 | C7 | C11 | 112.010 | C11 | C14 | H15 | 108.170 | |
H12 | C11 | H13 | 106.418 | H12 | C11 | C14 | 108.611 | |
H13 | C11 | C14 | 108.380 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | C | 0.288 | |||
2 | N | -0.338 | |||
3 | C | -0.412 | |||
4 | H | 0.148 | |||
5 | H | 0.151 | |||
6 | H | 0.139 | |||
7 | C | -0.421 | |||
8 | H | 0.131 | |||
9 | H | 0.138 | |||
10 | H | 0.135 | |||
11 | C | -0.201 | |||
12 | H | 0.132 | |||
13 | H | 0.136 | |||
14 | C | -0.169 | |||
15 | H | 0.143 |
x | y | z | Total | |
---|---|---|---|---|
3.831 | 1.265 | 0.495 | 4.064 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.414 | 0.430 | 0.227 |
y | 0.430 | 8.007 | 0.097 |
z | 0.227 | 0.097 | 6.980 |
<r2> | 197.167 |
---|---|
(<r2>)1/2 | 14.042 |