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 | -213.829874 |
Energy at 298.15K | -213.842514 |
Nuclear repulsion energy | 193.227889 |
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 | 3593 | 3465 | 0.44 | |||
2 | A | 3507 | 3381 | 0.73 | |||
3 | A | 3115 | 3003 | 39.60 | |||
4 | A | 3103 | 2992 | 44.42 | |||
5 | A | 3097 | 2986 | 25.69 | |||
6 | A | 3097 | 2986 | 54.69 | |||
7 | A | 3066 | 2956 | 8.59 | |||
8 | A | 3033 | 2925 | 33.60 | |||
9 | A | 3029 | 2920 | 45.06 | |||
10 | A | 3027 | 2919 | 19.13 | |||
11 | A | 2919 | 2814 | 79.02 | |||
12 | A | 1664 | 1604 | 50.66 | |||
13 | A | 1513 | 1459 | 9.75 | |||
14 | A | 1504 | 1451 | 4.61 | |||
15 | A | 1503 | 1449 | 5.67 | |||
16 | A | 1497 | 1443 | 4.98 | |||
17 | A | 1482 | 1429 | 0.68 | |||
18 | A | 1420 | 1369 | 7.84 | |||
19 | A | 1414 | 1364 | 7.45 | |||
20 | A | 1410 | 1359 | 5.88 | |||
21 | A | 1383 | 1334 | 20.42 | |||
22 | A | 1337 | 1289 | 4.06 | |||
23 | A | 1299 | 1253 | 2.26 | |||
24 | A | 1252 | 1208 | 0.92 | |||
25 | A | 1189 | 1147 | 3.18 | |||
26 | A | 1161 | 1120 | 7.91 | |||
27 | A | 1057 | 1019 | 3.22 | |||
28 | A | 1023 | 987 | 6.32 | |||
29 | A | 1015 | 978 | 2.13 | |||
30 | A | 983 | 948 | 3.30 | |||
31 | A | 934 | 900 | 5.72 | |||
32 | A | 845 | 815 | 104.10 | |||
33 | A | 806 | 777 | 28.13 | |||
34 | A | 768 | 740 | 4.90 | |||
35 | A | 482 | 464 | 8.75 | |||
36 | A | 453 | 437 | 5.39 | |||
37 | A | 375 | 362 | 1.28 | |||
38 | A | 288 | 278 | 37.66 | |||
39 | A | 255 | 246 | 0.35 | |||
40 | A | 227 | 219 | 6.70 | |||
41 | A | 223 | 215 | 8.13 | |||
42 | A | 108 | 104 | 1.39 |
A | B | C |
---|---|---|
0.25959 | 0.11268 | 0.08660 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.586 | 1.384 | -0.230 |
H2 | -0.207 | 1.956 | 0.048 |
H3 | 1.424 | 1.851 | 0.107 |
C4 | 1.778 | -0.732 | -0.004 |
H5 | 1.921 | -0.789 | -1.089 |
H6 | 2.653 | -0.230 | 0.426 |
H7 | 1.748 | -1.750 | 0.399 |
C8 | 0.489 | 0.024 | 0.325 |
H9 | 0.374 | 0.036 | 1.426 |
C10 | -0.740 | -0.693 | -0.257 |
H11 | -0.627 | -0.738 | -1.348 |
H12 | -0.735 | -1.727 | 0.111 |
C13 | -2.083 | -0.042 | 0.098 |
H14 | -2.920 | -0.642 | -0.277 |
H15 | -2.183 | 0.956 | -0.343 |
H16 | -2.206 | 0.052 | 1.184 |
N1 | H2 | H3 | C4 | H5 | H6 | H7 | C8 | H9 | C10 | H11 | H12 | C13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0161 | 1.0169 | 2.4397 | 2.6909 | 2.7038 | 3.4012 | 1.4725 | 2.1454 | 2.4640 | 2.6876 | 3.3970 | 3.0440 | 4.0489 | 2.8041 | 3.4012 | H2 | 1.0161 | 1.6345 | 3.3423 | 3.6543 | 3.6196 | 4.2046 | 2.0724 | 2.4333 | 2.7192 | 3.0632 | 3.7214 | 2.7420 | 3.7704 | 2.2496 | 2.9857 | H3 | 1.0169 | 1.6345 | 2.6104 | 2.9409 | 2.4386 | 3.6278 | 2.0646 | 2.4768 | 3.3596 | 3.6093 | 4.1791 | 3.9855 | 5.0226 | 3.7434 | 4.1917 | C4 | 2.4397 | 3.3423 | 2.6104 | 1.0955 | 1.0968 | 1.0952 | 1.5309 | 2.1468 | 2.5319 | 2.7556 | 2.7059 | 3.9244 | 4.7068 | 4.3196 | 4.2311 | H5 | 2.6909 | 3.6543 | 2.9409 | 1.0955 | 1.7735 | 1.7801 | 2.1705 | 3.0657 | 2.7900 | 2.5617 | 3.0620 | 4.2428 | 4.9103 | 4.5214 | 4.7859 | H6 | 2.7038 | 3.6196 | 2.4386 | 1.0968 | 1.7735 | 1.7695 | 2.1819 | 2.5029 | 3.4925 | 3.7640 | 3.7178 | 4.7517 | 5.6321 | 5.0388 | 4.9258 | H7 | 3.4012 | 4.2046 | 3.6278 | 1.0952 | 1.7801 | 1.7695 | 2.1764 | 2.4764 | 2.7820 | 3.1173 | 2.4997 | 4.2052 | 4.8443 | 4.8295 | 4.4151 | C8 | 1.4725 | 2.0724 | 2.0646 | 1.5309 | 2.1705 | 2.1819 | 2.1764 | 1.1069 | 1.5369 | 2.1503 | 2.1466 | 2.5828 | 3.5242 | 2.9075 | 2.8282 | H9 | 2.1454 | 2.4333 | 2.4768 | 2.1468 | 3.0657 | 2.5029 | 2.4764 | 1.1069 | 2.1461 | 3.0491 | 2.4635 | 2.7943 | 3.7693 | 3.2425 | 2.5911 | C10 | 2.4640 | 2.7192 | 3.3596 | 2.5319 | 2.7900 | 3.4925 | 2.7820 | 1.5369 | 2.1461 | 1.0978 | 1.0980 | 1.5339 | 2.1798 | 2.1923 | 2.1863 | H11 | 2.6876 | 3.0632 | 3.6093 | 2.7556 | 2.5617 | 3.7640 | 3.1173 | 2.1503 | 3.0491 | 1.0978 | 1.7661 | 2.1670 | 2.5321 | 2.5099 | 3.0870 | H12 | 3.3970 | 3.7214 | 4.1791 | 2.7059 | 3.0620 | 3.7178 | 2.4997 | 2.1466 | 2.4635 | 1.0980 | 1.7661 | 2.1577 | 2.4695 | 3.0822 | 2.5454 | C13 | 3.0440 | 2.7420 | 3.9855 | 3.9244 | 4.2428 | 4.7517 | 4.2052 | 2.5828 | 2.7943 | 1.5339 | 2.1670 | 2.1577 | 1.0952 | 1.0958 | 1.0973 | H14 | 4.0489 | 3.7704 | 5.0226 | 4.7068 | 4.9103 | 5.6321 | 4.8443 | 3.5242 | 3.7693 | 2.1798 | 2.5321 | 2.4695 | 1.0952 | 1.7605 | 1.7683 | H15 | 2.8041 | 2.2496 | 3.7434 | 4.3196 | 4.5214 | 5.0388 | 4.8295 | 2.9075 | 3.2425 | 2.1923 | 2.5099 | 3.0822 | 1.0958 | 1.7605 | 1.7751 | H16 | 3.4012 | 2.9857 | 4.1917 | 4.2311 | 4.7859 | 4.9258 | 4.4151 | 2.8282 | 2.5911 | 2.1863 | 3.0870 | 2.5454 | 1.0973 | 1.7683 | 1.7751 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C8 | C4 | 108.631 | N1 | C8 | H9 | 111.776 | |
N1 | C8 | C10 | 109.911 | H2 | N1 | H3 | 107.026 | |
H2 | N1 | C8 | 111.446 | H3 | N1 | C8 | 110.740 | |
C4 | C8 | H9 | 107.866 | C4 | C8 | C10 | 111.238 | |
H5 | C4 | H6 | 107.986 | H5 | C4 | H7 | 108.694 | |
H5 | C4 | C8 | 110.360 | H6 | C4 | H7 | 107.657 | |
H6 | C4 | C8 | 111.189 | H7 | C4 | C8 | 110.848 | |
C8 | C10 | H11 | 108.249 | C8 | C10 | H12 | 107.958 | |
C8 | C10 | C13 | 114.511 | H9 | C8 | C10 | 107.419 | |
C10 | C13 | H14 | 110.916 | C10 | C13 | H15 | 111.880 | |
C10 | C13 | H16 | 111.303 | H11 | C10 | H12 | 107.090 | |
H11 | C10 | C13 | 109.749 | H12 | C10 | C13 | 109.018 | |
H14 | C13 | H15 | 106.939 | H14 | C13 | H16 | 107.510 | |
H15 | C13 | H16 | 108.079 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.613 | -1.041 | ||
2 | H | 0.275 | 0.354 | ||
3 | H | 0.274 | 0.376 | ||
4 | C | -0.621 | -0.370 | ||
5 | H | 0.160 | 0.103 | ||
6 | H | 0.134 | 0.101 | ||
7 | H | 0.143 | 0.063 | ||
8 | C | 0.151 | 0.461 | ||
9 | H | 0.111 | -0.069 | ||
10 | C | -0.117 | 0.117 | ||
11 | H | 0.150 | -0.004 | ||
12 | H | 0.132 | -0.030 | ||
13 | C | -0.614 | -0.202 | ||
14 | H | 0.149 | 0.049 | ||
15 | H | 0.143 | 0.059 | ||
16 | H | 0.145 | 0.031 |
x | y | z | Total | |
---|---|---|---|---|
-0.070 | 0.062 | 1.286 | 1.289 | |
CHELPG | ||||
AIM | ||||
ESP | -0.046 | 0.103 | 1.255 | 1.260 |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.575 | -0.052 | -0.040 |
y | -0.052 | 8.615 | -0.044 |
z | -0.040 | -0.044 | 7.987 |
<r2> | 152.625 |
---|---|
(<r2>)1/2 | 12.354 |