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 | -213.767445 |
Energy at 298.15K | -213.779882 |
Nuclear repulsion energy | 191.922192 |
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 | 3675 | 3533 | 0.71 | |||
2 | A | 3554 | 3416 | 0.36 | |||
3 | A | 3124 | 3003 | 65.19 | |||
4 | A | 3121 | 3000 | 85.91 | |||
5 | A | 3116 | 2995 | 81.04 | |||
6 | A | 3107 | 2987 | 14.47 | |||
7 | A | 3081 | 2962 | 39.14 | |||
8 | A | 3053 | 2935 | 14.29 | |||
9 | A | 3027 | 2910 | 29.42 | |||
10 | A | 3023 | 2906 | 43.08 | |||
11 | A | 2935 | 2822 | 98.36 | |||
12 | A | 1686 | 1621 | 45.21 | |||
13 | A | 1537 | 1477 | 25.16 | |||
14 | A | 1526 | 1467 | 7.42 | |||
15 | A | 1524 | 1465 | 1.48 | |||
16 | A | 1517 | 1458 | 4.09 | |||
17 | A | 1511 | 1452 | 2.07 | |||
18 | A | 1441 | 1385 | 20.66 | |||
19 | A | 1421 | 1366 | 11.96 | |||
20 | A | 1418 | 1364 | 6.77 | |||
21 | A | 1384 | 1330 | 2.43 | |||
22 | A | 1344 | 1292 | 0.38 | |||
23 | A | 1320 | 1268 | 6.19 | |||
24 | A | 1232 | 1184 | 1.32 | |||
25 | A | 1207 | 1161 | 3.43 | |||
26 | A | 1171 | 1126 | 5.65 | |||
27 | A | 1104 | 1061 | 30.88 | |||
28 | A | 1083 | 1041 | 3.69 | |||
29 | A | 979 | 941 | 0.49 | |||
30 | A | 945 | 908 | 2.40 | |||
31 | A | 938 | 902 | 1.01 | |||
32 | A | 908 | 873 | 6.93 | |||
33 | A | 798 | 767 | 8.22 | |||
34 | A | 615 | 591 | 230.72 | |||
35 | A | 481 | 462 | 13.35 | |||
36 | A | 412 | 397 | 0.47 | |||
37 | A | 360 | 346 | 0.06 | |||
38 | A | 266 | 256 | 5.21 | |||
39 | A | 250 | 240 | 12.05 | |||
40 | A | 213 | 205 | 16.74 | |||
41 | A | 192 | 185 | 31.35 | |||
42 | A | 118 | 113 | 3.14 |
A | B | C |
---|---|---|
0.24618 | 0.11324 | 0.08533 |
Point Group is C1
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -2.030 | -0.031 | -0.161 |
H2 | -2.859 | -0.615 | -0.108 |
H3 | -2.183 | 0.891 | 0.235 |
C4 | -0.775 | -0.688 | 0.252 |
H5 | -0.650 | -0.736 | 1.354 |
H6 | -0.811 | -1.725 | -0.109 |
C7 | 1.748 | -0.798 | 0.018 |
H8 | 1.899 | -0.816 | 1.108 |
H9 | 1.685 | -1.838 | -0.330 |
H10 | 2.640 | -0.345 | -0.435 |
C11 | 0.594 | 1.469 | 0.109 |
H12 | 1.497 | 1.936 | -0.307 |
H13 | -0.266 | 2.065 | -0.224 |
H14 | 0.659 | 1.534 | 1.205 |
C15 | 0.475 | -0.003 | -0.349 |
H16 | 0.349 | -0.013 | -1.442 |
N1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | H10 | C11 | H12 | H13 | H14 | C15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0156 | 1.0159 | 1.4748 | 2.1670 | 2.0873 | 3.8585 | 4.2027 | 4.1339 | 4.6875 | 3.0341 | 4.0405 | 2.7402 | 3.3982 | 2.5115 | 2.7012 | H2 | 1.0156 | 1.6865 | 2.1153 | 2.6512 | 2.3290 | 4.6118 | 4.9149 | 4.7104 | 5.5146 | 4.0386 | 5.0516 | 3.7310 | 4.3266 | 3.3979 | 3.5258 | H3 | 1.0159 | 1.6865 | 2.1155 | 2.4999 | 2.9743 | 4.2837 | 4.5101 | 4.7673 | 5.0231 | 2.8390 | 3.8633 | 2.2943 | 3.0712 | 2.8642 | 3.1687 | C4 | 1.4748 | 2.1153 | 2.1155 | 1.1099 | 1.0988 | 2.5364 | 2.8113 | 2.7775 | 3.5002 | 2.5589 | 3.5157 | 2.8399 | 2.8114 | 1.5475 | 2.1422 | H5 | 2.1670 | 2.6512 | 2.4999 | 1.1099 | 1.7731 | 2.7453 | 2.5625 | 3.0825 | 3.7647 | 2.8213 | 3.8086 | 3.2377 | 2.6246 | 2.1688 | 3.0556 | H6 | 2.0873 | 2.3290 | 2.9743 | 1.0988 | 1.7731 | 2.7249 | 3.1072 | 2.5084 | 3.7310 | 3.4964 | 4.3324 | 3.8310 | 3.8094 | 2.1633 | 2.4606 | C7 | 3.8585 | 4.6118 | 4.2837 | 2.5364 | 2.7453 | 2.7249 | 1.1000 | 1.0990 | 1.0981 | 2.5451 | 2.7640 | 3.5081 | 2.8337 | 1.5454 | 2.1691 | H8 | 4.2027 | 4.9149 | 4.5101 | 2.8113 | 2.5625 | 3.1072 | 1.1000 | 1.7774 | 1.7745 | 2.8148 | 3.1199 | 3.8419 | 2.6586 | 2.1941 | 3.0902 | H9 | 4.1339 | 4.7104 | 4.7673 | 2.7775 | 3.0825 | 2.5084 | 1.0990 | 1.7774 | 1.7755 | 3.5098 | 3.7783 | 4.3643 | 3.8444 | 2.1985 | 2.5199 | H10 | 4.6875 | 5.5146 | 5.0231 | 3.5002 | 3.7647 | 3.7310 | 1.0981 | 1.7745 | 1.7755 | 2.7873 | 2.5537 | 3.7802 | 3.1843 | 2.1933 | 2.5242 | C11 | 3.0341 | 4.0386 | 2.8390 | 2.5589 | 2.8213 | 3.4964 | 2.5451 | 2.8148 | 3.5098 | 2.7873 | 1.0982 | 1.0975 | 1.1007 | 1.5457 | 2.1590 | H12 | 4.0405 | 5.0516 | 3.8633 | 3.5157 | 3.8086 | 4.3324 | 2.7640 | 3.1199 | 3.7783 | 2.5537 | 1.0982 | 1.7693 | 1.7749 | 2.1916 | 2.5307 | H13 | 2.7402 | 3.7310 | 2.2943 | 2.8399 | 3.2377 | 3.8310 | 3.5081 | 3.8419 | 4.3643 | 3.7802 | 1.0975 | 1.7693 | 1.7837 | 2.1995 | 2.4858 | H14 | 3.3982 | 4.3266 | 3.0712 | 2.8114 | 2.6246 | 3.8094 | 2.8337 | 2.6586 | 3.8444 | 3.1843 | 1.1007 | 1.7749 | 1.7837 | 2.1935 | 3.0820 | C15 | 2.5115 | 3.3979 | 2.8642 | 1.5475 | 2.1688 | 2.1633 | 1.5454 | 2.1941 | 2.1985 | 2.1933 | 1.5457 | 2.1916 | 2.1995 | 2.1935 | 1.1000 | H16 | 2.7012 | 3.5258 | 3.1687 | 2.1422 | 3.0556 | 2.4606 | 2.1691 | 3.0902 | 2.5199 | 2.5242 | 2.1590 | 2.5307 | 2.4858 | 3.0820 | 1.1000 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C4 | H5 | 113.184 | N1 | C4 | H6 | 107.493 | |
N1 | C4 | C15 | 112.380 | H2 | N1 | H3 | 112.231 | |
H2 | N1 | C4 | 115.042 | H3 | N1 | C4 | 115.044 | |
C4 | C15 | C7 | 110.188 | C4 | C15 | C11 | 111.645 | |
C4 | C15 | H16 | 106.810 | H5 | C4 | H6 | 106.789 | |
H5 | C4 | C15 | 108.276 | H6 | C4 | C15 | 108.477 | |
C7 | C15 | C11 | 110.850 | C7 | C15 | H16 | 109.003 | |
H8 | C7 | H9 | 107.854 | H8 | C7 | H10 | 107.669 | |
H8 | C7 | C15 | 110.956 | H9 | C7 | H10 | 107.828 | |
H9 | C7 | C15 | 111.367 | H10 | C7 | C15 | 111.007 | |
C11 | C15 | H16 | 108.207 | H12 | C11 | H13 | 107.368 | |
H12 | C11 | H14 | 107.644 | H12 | C11 | C15 | 110.839 | |
H13 | C11 | H14 | 108.470 | H13 | C11 | C15 | 111.511 | |
H14 | C11 | C15 | 110.851 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.597 | |||
2 | H | 0.266 | |||
3 | H | 0.260 | |||
4 | C | -0.339 | |||
5 | H | 0.158 | |||
6 | H | 0.187 | |||
7 | C | -0.661 | |||
8 | H | 0.185 | |||
9 | H | 0.194 | |||
10 | H | 0.197 | |||
11 | C | -0.670 | |||
12 | H | 0.198 | |||
13 | H | 0.203 | |||
14 | H | 0.183 | |||
15 | C | 0.050 | |||
16 | H | 0.187 |
x | y | z | Total | |
---|---|---|---|---|
-0.362 | -0.214 | 1.057 | 1.138 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.127 | -0.024 | 0.132 |
y | -0.024 | 7.485 | 0.021 |
z | 0.132 | 0.021 | 6.323 |
<r2> | 152.449 |
---|---|
(<r2>)1/2 | 12.347 |