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 | -213.760115 |
Energy at 298.15K | -213.772831 |
HF Energy | -213.760115 |
Nuclear repulsion energy | 193.594666 |
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 | 3659 | 3486 | 2.73 | |||
2 | A | 3568 | 3399 | 0.15 | |||
3 | A | 3140 | 2991 | 43.37 | |||
4 | A | 3138 | 2989 | 27.81 | |||
5 | A | 3128 | 2980 | 71.58 | |||
6 | A | 3122 | 2974 | 15.49 | |||
7 | A | 3095 | 2948 | 35.66 | |||
8 | A | 3070 | 2924 | 15.32 | |||
9 | A | 3050 | 2906 | 31.14 | |||
10 | A | 3044 | 2900 | 34.87 | |||
11 | A | 2963 | 2823 | 76.76 | |||
12 | A | 1674 | 1595 | 47.84 | |||
13 | A | 1529 | 1456 | 19.15 | |||
14 | A | 1516 | 1444 | 7.96 | |||
15 | A | 1510 | 1439 | 1.25 | |||
16 | A | 1504 | 1433 | 3.33 | |||
17 | A | 1493 | 1422 | 1.14 | |||
18 | A | 1444 | 1375 | 14.09 | |||
19 | A | 1430 | 1362 | 1.79 | |||
20 | A | 1417 | 1350 | 12.12 | |||
21 | A | 1378 | 1312 | 0.93 | |||
22 | A | 1352 | 1288 | 0.16 | |||
23 | A | 1325 | 1262 | 6.91 | |||
24 | A | 1236 | 1177 | 0.09 | |||
25 | A | 1206 | 1149 | 1.07 | |||
26 | A | 1178 | 1122 | 4.59 | |||
27 | A | 1112 | 1059 | 22.64 | |||
28 | A | 1098 | 1046 | 1.49 | |||
29 | A | 980 | 933 | 0.36 | |||
30 | A | 951 | 906 | 0.31 | |||
31 | A | 936 | 892 | 1.85 | |||
32 | A | 928 | 884 | 29.77 | |||
33 | A | 833 | 794 | 106.23 | |||
34 | A | 806 | 768 | 20.82 | |||
35 | A | 492 | 469 | 7.19 | |||
36 | A | 425 | 405 | 0.52 | |||
37 | A | 375 | 357 | 0.42 | |||
38 | A | 277 | 264 | 23.47 | |||
39 | A | 274 | 261 | 0.87 | |||
40 | A | 232 | 221 | 13.86 | |||
41 | A | 215 | 205 | 20.57 | |||
42 | A | 111 | 106 | 2.91 |
A | B | C |
---|---|---|
0.25023 | 0.11569 | 0.08716 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -2.016 | -0.021 | -0.186 |
H2 | -2.821 | -0.595 | 0.046 |
H3 | -2.143 | 0.860 | 0.303 |
C4 | -0.775 | -0.680 | 0.234 |
H5 | -0.667 | -0.739 | 1.332 |
H6 | -0.814 | -1.712 | -0.133 |
C7 | 1.727 | -0.798 | 0.026 |
H8 | 1.872 | -0.813 | 1.114 |
H9 | 1.659 | -1.836 | -0.317 |
H10 | 2.623 | -0.355 | -0.421 |
C11 | 0.598 | 1.456 | 0.108 |
H12 | 1.511 | 1.910 | -0.288 |
H13 | -0.243 | 2.063 | -0.240 |
H14 | 0.644 | 1.521 | 1.204 |
C15 | 0.473 | -0.002 | -0.346 |
H16 | 0.361 | -0.011 | -1.437 |
N1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | H14 | C15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0151 | 1.0156 | 1.4666 | 2.1544 | 2.0751 | 3.8287 | 4.1756 | 4.1009 | 4.6567 | 3.0170 | 4.0232 | 2.7369 | 3.3744 | 2.4941 | 2.6863 | H2 | 1.0151 | 1.6253 | 2.0559 | 2.5124 | 2.3035 | 4.5522 | 4.8175 | 4.6627 | 5.4685 | 3.9870 | 5.0155 | 3.7135 | 4.2212 | 3.3693 | 3.5590 | H3 | 1.0156 | 1.6253 | 2.0603 | 2.4065 | 2.9270 | 4.2185 | 4.4241 | 4.7013 | 4.9703 | 2.8112 | 3.8476 | 2.3129 | 3.0022 | 2.8288 | 3.1707 | C4 | 1.4666 | 2.0559 | 2.0603 | 1.1049 | 1.0961 | 2.5135 | 2.7926 | 2.7506 | 3.4755 | 2.5422 | 3.4944 | 2.8340 | 2.7922 | 1.5340 | 2.1292 | H5 | 2.1544 | 2.5124 | 2.4065 | 1.1049 | 1.7653 | 2.7277 | 2.5496 | 3.0555 | 3.7473 | 2.8131 | 3.7932 | 3.2404 | 2.6152 | 2.1581 | 3.0428 | H6 | 2.0751 | 2.3035 | 2.9270 | 1.0961 | 1.7653 | 2.7051 | 3.0947 | 2.4831 | 3.7060 | 3.4765 | 4.3073 | 3.8193 | 3.7897 | 2.1506 | 2.4446 | C7 | 3.8287 | 4.5522 | 4.2185 | 2.5135 | 2.7277 | 2.7051 | 1.0970 | 1.0955 | 1.0946 | 2.5220 | 2.7348 | 3.4837 | 2.8166 | 1.5312 | 2.1513 | H8 | 4.1756 | 4.8175 | 4.4241 | 2.7926 | 2.5496 | 3.0947 | 1.0970 | 1.7716 | 1.7685 | 2.7897 | 3.0843 | 3.8182 | 2.6387 | 2.1784 | 3.0717 | H9 | 4.1009 | 4.6627 | 4.7013 | 2.7506 | 3.0555 | 2.4831 | 1.0955 | 1.7716 | 1.7696 | 3.4845 | 3.7491 | 4.3387 | 3.8221 | 2.1842 | 2.5040 | H10 | 4.6567 | 5.4685 | 4.9703 | 3.4755 | 3.7473 | 3.7060 | 1.0946 | 1.7685 | 1.7696 | 2.7673 | 2.5266 | 3.7538 | 3.1734 | 2.1799 | 2.5034 | C11 | 3.0170 | 3.9870 | 2.8112 | 2.5422 | 2.8131 | 3.4765 | 2.5220 | 2.7897 | 3.4845 | 2.7673 | 1.0947 | 1.0942 | 1.0981 | 1.5320 | 2.1441 | H12 | 4.0232 | 5.0155 | 3.8476 | 3.4944 | 3.7932 | 4.3073 | 2.7348 | 3.0843 | 3.7491 | 2.5266 | 1.0947 | 1.7618 | 1.7690 | 2.1770 | 2.5171 | H13 | 2.7369 | 3.7135 | 2.3129 | 2.8340 | 3.2404 | 3.8193 | 3.4837 | 3.8182 | 4.3387 | 3.7538 | 1.0942 | 1.7618 | 1.7790 | 2.1881 | 2.4698 | H14 | 3.3744 | 4.2212 | 3.0022 | 2.7922 | 2.6152 | 3.7897 | 2.8166 | 2.6387 | 3.8221 | 3.1734 | 1.0981 | 1.7690 | 1.7790 | 2.1790 | 3.0661 | C15 | 2.4941 | 3.3693 | 2.8288 | 1.5340 | 2.1581 | 2.1506 | 1.5312 | 2.1784 | 2.1842 | 2.1799 | 1.5320 | 2.1770 | 2.1881 | 2.1790 | 1.0976 | H16 | 2.6863 | 3.5590 | 3.1707 | 2.1292 | 3.0428 | 2.4446 | 2.1513 | 3.0717 | 2.5040 | 2.5034 | 2.1441 | 2.5171 | 2.4698 | 3.0661 | 1.0976 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C4 | H5 | 113.060 | N1 | C4 | H6 | 107.256 | |
N1 | C4 | C15 | 112.425 | H2 | N1 | H3 | 106.330 | |
H2 | N1 | C4 | 110.548 | H3 | N1 | C4 | 110.893 | |
C4 | C15 | C7 | 110.168 | C4 | C15 | C11 | 112.020 | |
C4 | C15 | H16 | 106.836 | H5 | C4 | H6 | 106.652 | |
H5 | C4 | C15 | 108.635 | H6 | C4 | C15 | 108.558 | |
C7 | C15 | C11 | 110.833 | C7 | C15 | H16 | 108.720 | |
H8 | C7 | H9 | 107.809 | H8 | C7 | H10 | 107.594 | |
H8 | C7 | C15 | 110.883 | H9 | C7 | H10 | 107.807 | |
H9 | C7 | C15 | 111.437 | H10 | C7 | C15 | 111.143 | |
C11 | C15 | H16 | 108.107 | H12 | C11 | H13 | 107.203 | |
H12 | C11 | H14 | 107.555 | H12 | C11 | C15 | 110.849 | |
H13 | C11 | H14 | 108.487 | H13 | C11 | C15 | 111.770 | |
H14 | C11 | C15 | 110.805 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.628 | |||
2 | H | 0.292 | |||
3 | H | 0.287 | |||
4 | C | -0.330 | |||
5 | H | 0.127 | |||
6 | H | 0.140 | |||
7 | C | -0.574 | |||
8 | H | 0.153 | |||
9 | H | 0.151 | |||
10 | H | 0.154 | |||
11 | C | -0.579 | |||
12 | H | 0.155 | |||
13 | H | 0.153 | |||
14 | H | 0.153 | |||
15 | C | 0.186 | |||
16 | H | 0.159 |
x | y | z | Total | |
---|---|---|---|---|
-0.131 | -0.203 | 1.203 | 1.227 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.107 | -0.055 | 0.077 |
y | -0.055 | 8.492 | -0.090 |
z | 0.077 | -0.090 | 7.802 |
<r2> | 150.432 |
---|---|
(<r2>)1/2 | 12.265 |