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 | CS | 1A' |
hartrees | |
---|---|
Energy at 0K | -212.361612 |
Energy at 298.15K | -212.355246 |
Nuclear repulsion energy |
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' | 3447 | 3310 | 4.04 | |||
2 | A' | 3142 | 3017 | 58.89 | |||
3 | A' | 3111 | 2987 | 23.28 | |||
4 | A' | 3083 | 2961 | 38.16 | |||
5 | A' | 3068 | 2946 | 19.69 | |||
6 | A' | 2968 | 2850 | 103.90 | |||
7 | A' | 1691 | 1624 | 19.97 | |||
8 | A' | 1531 | 1470 | 3.17 | |||
9 | A' | 1505 | 1445 | 1.62 | |||
10 | A' | 1401 | 1345 | 27.12 | |||
11 | A' | 1309 | 1257 | 2.66 | |||
12 | A' | 1254 | 1204 | 1.09 | |||
13 | A' | 1170 | 1124 | 8.66 | |||
14 | A' | 1093 | 1049 | 8.71 | |||
15 | A' | 973 | 934 | 11.00 | |||
16 | A' | 893 | 858 | 9.83 | |||
17 | A' | 878 | 844 | 102.98 | |||
18 | A' | 826 | 794 | 20.93 | |||
19 | A' | 677 | 650 | 0.77 | |||
20 | A' | 406 | 390 | 5.16 | |||
21 | A' | 150 | 144 | 1.53 | |||
22 | A" | 3532 | 3391 | 0.82 | |||
23 | A" | 3116 | 2993 | 9.16 | |||
24 | A" | 3064 | 2942 | 74.44 | |||
25 | A" | 1498 | 1438 | 0.83 | |||
26 | A" | 1362 | 1308 | 0.53 | |||
27 | A" | 1290 | 1239 | 0.22 | |||
28 | A" | 1277 | 1226 | 0.26 | |||
29 | A" | 1238 | 1188 | 0.27 | |||
30 | A" | 1182 | 1135 | 0.91 | |||
31 | A" | 1044 | 1002 | 0.36 | |||
32 | A" | 949 | 912 | 0.46 | |||
33 | A" | 925 | 889 | 1.80 | |||
34 | A" | 774 | 743 | 0.83 | |||
35 | A" | 392 | 377 | 11.19 | |||
36 | A" | 283 | 272 | 34.40 |
A | B | C |
---|---|---|
0.27877 | 0.15679 | 0.13004 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.419 | 0.907 | 0.000 |
H2 | -1.714 | 1.445 | 0.815 |
H3 | -1.714 | 1.445 | -0.815 |
C4 | 0.498 | -0.237 | -1.083 |
H5 | -0.168 | -0.364 | -1.942 |
H6 | 1.507 | -0.012 | -1.445 |
C7 | 0.498 | -0.237 | 1.083 |
H8 | -0.168 | -0.364 | 1.942 |
H9 | 1.507 | -0.012 | 1.445 |
C10 | 0.040 | 0.779 | 0.000 |
H11 | 0.573 | 1.745 | 0.000 |
C12 | 0.498 | -1.349 | 0.000 |
H13 | 1.338 | -2.052 | 0.000 |
H14 | -0.438 | -1.912 | 0.000 |
N1 | H2 | H3 | C4 | H5 | H6 | C7 | H8 | H9 | C10 | H11 | C12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.0201 | 1.0201 | 2.4818 | 2.6369 | 3.3908 | 2.4818 | 2.6369 | 3.3908 | 1.4646 | 2.1609 | 2.9612 | 4.0444 | 2.9850 | H2 | 1.0201 | 1.6307 | 3.3658 | 3.6423 | 4.1966 | 2.7923 | 2.6329 | 3.5914 | 2.0459 | 2.4468 | 3.6561 | 4.7123 | 3.6823 | H3 | 1.0201 | 1.6307 | 2.7923 | 2.6329 | 3.5914 | 3.3658 | 3.6423 | 4.1966 | 2.0459 | 2.4468 | 3.6561 | 4.7123 | 3.6823 | C4 | 2.4818 | 3.3658 | 2.7923 | 1.0952 | 1.0954 | 2.1657 | 3.1004 | 2.7313 | 1.5541 | 2.2598 | 1.5522 | 2.2739 | 2.2033 | H5 | 2.6369 | 3.6423 | 2.6329 | 1.0952 | 1.7832 | 3.1004 | 3.8844 | 3.7957 | 2.2634 | 2.9616 | 2.2775 | 2.9814 | 2.4979 | H6 | 3.3908 | 4.1966 | 3.5914 | 1.0954 | 1.7832 | 2.7313 | 3.7957 | 2.8905 | 2.2062 | 2.4593 | 2.2125 | 2.5060 | 3.0795 | C7 | 2.4818 | 2.7923 | 3.3658 | 2.1657 | 3.1004 | 2.7313 | 1.0952 | 1.0954 | 1.5541 | 2.2598 | 1.5522 | 2.2739 | 2.2033 | H8 | 2.6369 | 2.6329 | 3.6423 | 3.1004 | 3.8844 | 3.7957 | 1.0952 | 1.7832 | 2.2634 | 2.9616 | 2.2775 | 2.9814 | 2.4979 | H9 | 3.3908 | 3.5914 | 4.1966 | 2.7313 | 3.7957 | 2.8905 | 1.0954 | 1.7832 | 2.2062 | 2.4593 | 2.2125 | 2.5060 | 3.0795 | C10 | 1.4646 | 2.0459 | 2.0459 | 1.5541 | 2.2634 | 2.2062 | 1.5541 | 2.2634 | 2.2062 | 1.1032 | 2.1770 | 3.1143 | 2.7330 | H11 | 2.1609 | 2.4468 | 2.4468 | 2.2598 | 2.9616 | 2.4593 | 2.2598 | 2.9616 | 2.4593 | 1.1032 | 3.0950 | 3.8732 | 3.7940 | C12 | 2.9612 | 3.6561 | 3.6561 | 1.5522 | 2.2775 | 2.2125 | 1.5522 | 2.2775 | 2.2125 | 2.1770 | 3.0950 | 1.0946 | 1.0926 | H13 | 4.0444 | 4.7123 | 4.7123 | 2.2739 | 2.9814 | 2.5060 | 2.2739 | 2.9814 | 2.5060 | 3.1143 | 3.8732 | 1.0946 | 1.7812 | H14 | 2.9850 | 3.6823 | 3.6823 | 2.2033 | 2.4979 | 3.0795 | 2.2033 | 2.4979 | 3.0795 | 2.7330 | 3.7940 | 1.0926 | 1.7812 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C10 | C4 | 110.562 | N1 | C10 | C7 | 110.562 | |
N1 | C10 | H11 | 113.861 | H2 | N1 | H3 | 106.118 | |
H2 | N1 | C10 | 109.550 | H3 | N1 | C10 | 109.550 | |
C4 | C10 | C7 | 88.336 | C4 | C10 | H11 | 115.461 | |
C4 | C12 | C7 | 88.477 | C4 | C12 | H13 | 117.390 | |
C4 | C12 | H14 | 111.653 | H5 | C4 | H6 | 108.977 | |
H5 | C4 | C10 | 116.296 | H5 | C4 | C12 | 117.655 | |
H6 | C4 | C10 | 111.580 | H6 | C4 | C12 | 112.217 | |
C7 | C10 | H11 | 115.461 | C7 | C12 | H13 | 117.390 | |
C7 | C12 | H14 | 111.653 | H8 | C7 | H9 | 108.977 | |
H8 | C7 | C10 | 116.296 | H8 | C7 | C12 | 117.655 | |
H9 | C7 | C10 | 111.580 | H9 | C7 | C12 | 112.217 | |
C10 | C4 | C12 | 88.987 | C10 | C7 | C12 | 88.987 | |
H13 | C12 | H14 | 109.052 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.719 | -0.901 | -0.879 | |
2 | H | 0.293 | 0.325 | 0.318 | |
3 | H | 0.293 | 0.325 | 0.318 | |
4 | C | -0.263 | -0.205 | -0.271 | |
5 | H | 0.135 | 0.057 | 0.078 | |
6 | H | 0.130 | 0.042 | 0.064 | |
7 | C | -0.263 | -0.205 | -0.271 | |
8 | H | 0.135 | 0.057 | 0.078 | |
9 | H | 0.130 | 0.042 | 0.064 | |
10 | C | 0.006 | 0.477 | 0.489 | |
11 | H | 0.105 | -0.099 | -0.093 | |
12 | C | -0.264 | 0.096 | 0.092 | |
13 | H | 0.131 | -0.013 | -0.000 | |
14 | H | 0.153 | 0.004 | 0.012 |
x | y | z | Total | |
---|---|---|---|---|
0.293 | 1.276 | 0.000 | 1.309 | |
CHELPG | 0.277 | 1.269 | 0.000 | 1.299 |
AIM | ||||
ESP | 0.286 | 1.273 | 0.000 | 1.305 |
x | y | z | |
---|---|---|---|
x | 0.000 | 0.000 | 0.000 |
y | 0.000 | 0.000 | 0.000 |
z | 0.000 | 0.000 | 0.000 |
<r2> | 114.411 |
---|---|
(<r2>)1/2 | 10.696 |