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 | -229.929651 |
Energy at 298.15K | -229.942112 |
Nuclear repulsion energy | 194.978094 |
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 | 3575 | 3455 | 0.36 | |||
2 | A | 3561 | 3442 | 0.32 | |||
3 | A | 3489 | 3373 | 1.81 | |||
4 | A | 3487 | 3371 | 0.24 | |||
5 | A | 3095 | 2991 | 33.23 | |||
6 | A | 3081 | 2978 | 34.11 | |||
7 | A | 3061 | 2959 | 25.88 | |||
8 | A | 3026 | 2924 | 42.66 | |||
9 | A | 3019 | 2918 | 22.28 | |||
10 | A | 2902 | 2805 | 79.83 | |||
11 | A | 1657 | 1601 | 7.70 | |||
12 | A | 1650 | 1594 | 48.71 | |||
13 | A | 1503 | 1452 | 3.21 | |||
14 | A | 1493 | 1443 | 5.88 | |||
15 | A | 1479 | 1430 | 0.56 | |||
16 | A | 1412 | 1365 | 6.98 | |||
17 | A | 1408 | 1361 | 4.90 | |||
18 | A | 1395 | 1348 | 5.31 | |||
19 | A | 1373 | 1327 | 9.08 | |||
20 | A | 1347 | 1302 | 7.64 | |||
21 | A | 1264 | 1222 | 0.89 | |||
22 | A | 1204 | 1164 | 3.42 | |||
23 | A | 1161 | 1122 | 4.11 | |||
24 | A | 1094 | 1057 | 15.52 | |||
25 | A | 1050 | 1015 | 9.17 | |||
26 | A | 1014 | 980 | 1.41 | |||
27 | A | 948 | 916 | 7.42 | |||
28 | A | 898 | 868 | 43.20 | |||
29 | A | 874 | 844 | 92.20 | |||
30 | A | 828 | 800 | 102.56 | |||
31 | A | 780 | 754 | 94.41 | |||
32 | A | 491 | 474 | 0.47 | |||
33 | A | 470 | 454 | 18.48 | |||
34 | A | 367 | 354 | 2.38 | |||
35 | A | 343 | 331 | 44.35 | |||
36 | A | 259 | 250 | 7.66 | |||
37 | A | 235 | 227 | 26.00 | |||
38 | A | 216 | 209 | 18.92 | |||
39 | A | 120 | 116 | 3.87 |
A | B | C |
---|---|---|
0.26561 | 0.11619 | 0.08868 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.499 | 1.390 | -0.217 |
H2 | -0.278 | 1.932 | 0.142 |
H3 | 1.341 | 1.872 | 0.074 |
N4 | -2.059 | -0.131 | 0.032 |
H5 | -2.160 | 0.750 | -0.455 |
H6 | -2.206 | 0.040 | 1.020 |
C7 | -0.746 | -0.722 | -0.219 |
H8 | -0.746 | -1.734 | 0.193 |
H9 | -0.627 | -0.814 | -1.301 |
C10 | 1.764 | -0.689 | -0.027 |
H11 | 1.758 | -1.715 | 0.341 |
H12 | 1.893 | -0.709 | -1.111 |
H13 | 2.632 | -0.187 | 0.405 |
C14 | 0.471 | 0.030 | 0.338 |
H15 | 0.379 | 0.035 | 1.437 |
N1 | H2 | H3 | N4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | H12 | H13 | C14 | H15 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0131 | 1.0132 | 2.9859 | 2.7454 | 3.2657 | 2.4511 | 3.3877 | 2.7017 | 2.4406 | 3.3968 | 2.6734 | 2.7242 | 1.4684 | 2.1412 | H2 | 1.0131 | 1.6215 | 2.7277 | 2.3016 | 2.8402 | 2.7190 | 3.6968 | 3.1218 | 3.3269 | 4.1821 | 3.6411 | 3.6091 | 2.0532 | 2.3893 | H3 | 1.0132 | 1.6215 | 3.9462 | 3.7147 | 4.1025 | 3.3421 | 4.1684 | 3.6025 | 2.5975 | 3.6215 | 2.8932 | 2.4524 | 2.0540 | 2.4816 | N4 | 2.9859 | 2.7277 | 3.9462 | 1.0119 | 1.0132 | 1.4611 | 2.0786 | 2.0721 | 3.8637 | 4.1439 | 4.1536 | 4.7057 | 2.5528 | 2.8186 | H5 | 2.7454 | 2.3016 | 3.7147 | 1.0119 | 1.6372 | 2.0547 | 2.9314 | 2.3481 | 4.2017 | 4.6974 | 4.3572 | 4.9581 | 2.8406 | 3.2465 | H6 | 3.2657 | 2.8402 | 4.1025 | 1.0132 | 1.6372 | 2.0607 | 2.4427 | 2.9342 | 4.1700 | 4.3880 | 4.6796 | 4.8819 | 2.7619 | 2.6184 | C7 | 2.4511 | 2.7190 | 3.3421 | 1.4611 | 2.0547 | 2.0607 | 1.0932 | 1.0924 | 2.5177 | 2.7516 | 2.7853 | 3.4766 | 1.5351 | 2.1405 | H8 | 3.3877 | 3.6968 | 4.1684 | 2.0786 | 2.9314 | 2.4427 | 1.0932 | 1.7585 | 2.7278 | 2.5081 | 3.1162 | 3.7214 | 2.1483 | 2.4383 | H9 | 2.7017 | 3.1218 | 3.6025 | 2.0721 | 2.3481 | 2.9342 | 1.0924 | 1.7585 | 2.7119 | 3.0327 | 2.5287 | 3.7315 | 2.1458 | 3.0382 | C10 | 2.4406 | 3.3269 | 2.5975 | 3.8637 | 4.2017 | 4.1700 | 2.5177 | 2.7278 | 2.7119 | 1.0909 | 1.0913 | 1.0920 | 1.5245 | 2.1418 | H11 | 3.3968 | 4.1821 | 3.6215 | 4.1439 | 4.6974 | 4.3880 | 2.7516 | 2.5081 | 3.0327 | 1.0909 | 1.7719 | 1.7621 | 2.1691 | 2.4832 | H12 | 2.6734 | 3.6411 | 2.8932 | 4.1536 | 4.3572 | 4.6796 | 2.7853 | 3.1162 | 2.5287 | 1.0913 | 1.7719 | 1.7659 | 2.1608 | 3.0557 | H13 | 2.7242 | 3.6091 | 2.4524 | 4.7057 | 4.9581 | 4.8819 | 3.4766 | 3.7214 | 3.7315 | 1.0920 | 1.7621 | 1.7659 | 2.1732 | 2.4878 | C14 | 1.4684 | 2.0532 | 2.0540 | 2.5528 | 2.8406 | 2.7619 | 1.5351 | 2.1483 | 2.1458 | 1.5245 | 2.1691 | 2.1608 | 2.1732 | 1.1028 | H15 | 2.1412 | 2.3893 | 2.4816 | 2.8186 | 3.2465 | 2.6184 | 2.1405 | 2.4383 | 3.0382 | 2.1418 | 2.4832 | 3.0557 | 2.4878 | 1.1028 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C14 | C7 | 109.364 | N1 | C14 | C10 | 109.253 | |
N1 | C14 | H15 | 111.984 | H2 | N1 | H3 | 106.308 | |
H2 | N1 | C14 | 110.316 | H3 | N1 | C14 | 110.380 | |
N4 | C7 | H8 | 108.065 | N4 | C7 | H9 | 107.604 | |
N4 | C7 | C14 | 116.843 | H5 | N4 | H6 | 107.890 | |
H5 | N4 | C7 | 111.072 | H6 | N4 | C7 | 111.499 | |
C7 | C14 | C10 | 110.747 | C7 | C14 | H15 | 107.339 | |
H8 | C7 | H9 | 107.137 | H8 | C7 | C14 | 108.475 | |
H9 | C7 | C14 | 108.327 | C10 | C14 | H15 | 108.145 | |
H11 | C10 | H12 | 108.589 | H11 | C10 | H13 | 107.654 | |
H11 | C10 | C14 | 110.984 | H12 | C10 | H13 | 107.965 | |
H12 | C10 | C14 | 110.294 | H13 | C10 | C14 | 111.242 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.329 | -0.855 | ||
2 | H | 0.108 | 0.272 | ||
3 | H | 0.124 | 0.335 | ||
4 | N | -0.341 | -0.927 | ||
5 | H | 0.133 | 0.355 | ||
6 | H | 0.124 | 0.321 | ||
7 | C | -0.066 | 0.364 | ||
8 | H | 0.086 | -0.017 | ||
9 | H | 0.086 | -0.003 | ||
10 | C | -0.298 | -0.399 | ||
11 | H | 0.088 | 0.069 | ||
12 | H | 0.096 | 0.105 | ||
13 | H | 0.087 | 0.118 | ||
14 | C | 0.045 | 0.298 | ||
15 | H | 0.057 | -0.036 |
x | y | z | Total | |
---|---|---|---|---|
0.847 | 0.986 | 1.579 | 2.045 | |
CHELPG | ||||
AIM | ||||
ESP | 0.849 | 0.975 | 1.543 | 2.013 |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.990 | -0.205 | -0.074 |
y | -0.205 | 8.272 | 0.027 |
z | -0.074 | 0.027 | 7.315 |
<r2> | 144.453 |
---|---|
(<r2>)1/2 | 12.019 |