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 | -211.228145 |
Energy at 298.15K | -211.239902 |
HF Energy | -211.228145 |
Nuclear repulsion energy | 191.369696 |
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' | 3771 | 3418 | 0.94 | |||
2 | A' | 3240 | 2937 | 100.92 | |||
3 | A' | 3213 | 2912 | 8.52 | |||
4 | A' | 3196 | 2897 | 59.90 | |||
5 | A' | 3085 | 2796 | 153.47 | |||
6 | A' | 1659 | 1504 | 0.54 | |||
7 | A' | 1630 | 1478 | 3.57 | |||
8 | A' | 1529 | 1386 | 2.59 | |||
9 | A' | 1437 | 1303 | 1.62 | |||
10 | A' | 1364 | 1236 | 2.71 | |||
11 | A' | 1332 | 1208 | 9.20 | |||
12 | A' | 1142 | 1035 | 0.51 | |||
13 | A' | 1070 | 970 | 3.33 | |||
14 | A' | 1009 | 915 | 13.81 | |||
15 | A' | 957 | 868 | 13.86 | |||
16 | A' | 941 | 853 | 42.61 | |||
17 | A' | 828 | 750 | 22.99 | |||
18 | A' | 622 | 564 | 45.70 | |||
19 | A' | 302 | 274 | 3.73 | |||
20 | A" | 3216 | 2915 | 25.27 | |||
21 | A" | 3202 | 2902 | 99.35 | |||
22 | A" | 3183 | 2885 | 15.21 | |||
23 | A" | 3079 | 2791 | 40.87 | |||
24 | A" | 1641 | 1487 | 1.71 | |||
25 | A" | 1609 | 1458 | 0.41 | |||
26 | A" | 1577 | 1430 | 10.83 | |||
27 | A" | 1451 | 1315 | 4.40 | |||
28 | A" | 1433 | 1299 | 24.07 | |||
29 | A" | 1358 | 1231 | 4.23 | |||
30 | A" | 1315 | 1192 | 0.33 | |||
31 | A" | 1234 | 1119 | 12.40 | |||
32 | A" | 1195 | 1083 | 4.95 | |||
33 | A" | 991 | 899 | 0.00 | |||
34 | A" | 936 | 848 | 2.50 | |||
35 | A" | 685 | 621 | 1.11 | |||
36 | A" | 73 | 66 | 0.10 |
A | B | C |
---|---|---|
0.23200 | 0.22984 | 0.13101 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.515 | -1.101 | 0.000 |
H2 | 0.391 | -2.090 | 0.000 |
C3 | -0.098 | -0.464 | 1.154 |
C4 | -0.098 | -0.464 | -1.154 |
C5 | -0.098 | 1.021 | 0.773 |
C6 | -0.098 | 1.021 | -0.773 |
H7 | -1.122 | -0.810 | 1.304 |
H8 | -1.122 | -0.810 | -1.304 |
H9 | 0.457 | -0.674 | 2.058 |
H10 | 0.457 | -0.674 | -2.058 |
H11 | 0.794 | 1.502 | 1.150 |
H12 | 0.794 | 1.502 | -1.150 |
H13 | -0.948 | 1.544 | 1.191 |
H14 | -0.948 | 1.544 | -1.191 |
N1 | H2 | C3 | C4 | C5 | C6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 0.9970 | 1.4539 | 1.4539 | 2.3403 | 2.3403 | 2.1127 | 2.1127 | 2.1031 | 2.1031 | 2.8590 | 2.8590 | 3.2488 | 3.2488 | H2 | 0.9970 | 2.0533 | 2.0533 | 3.2430 | 3.2430 | 2.3724 | 2.3724 | 2.4997 | 2.4997 | 3.7930 | 3.7930 | 4.0519 | 4.0519 | C3 | 1.4539 | 2.0533 | 2.3082 | 1.5329 | 2.4332 | 1.0905 | 2.6849 | 1.0814 | 3.2668 | 2.1587 | 3.1571 | 2.1806 | 3.2021 | C4 | 1.4539 | 2.0533 | 2.3082 | 2.4332 | 1.5329 | 2.6849 | 1.0905 | 3.2668 | 1.0814 | 3.1571 | 2.1587 | 3.2021 | 2.1806 | C5 | 2.3403 | 3.2430 | 1.5329 | 2.4332 | 1.5470 | 2.1632 | 2.9519 | 2.1976 | 3.3464 | 1.0809 | 2.1738 | 1.0817 | 2.2034 | C6 | 2.3403 | 3.2430 | 2.4332 | 1.5329 | 1.5470 | 2.9519 | 2.1632 | 3.3464 | 2.1976 | 2.1738 | 1.0809 | 2.2034 | 1.0817 | H7 | 2.1127 | 2.3724 | 1.0905 | 2.6849 | 2.1632 | 2.9519 | 2.6079 | 1.7546 | 3.7168 | 3.0058 | 3.8770 | 2.3625 | 3.4342 | H8 | 2.1127 | 2.3724 | 2.6849 | 1.0905 | 2.9519 | 2.1632 | 2.6079 | 3.7168 | 1.7546 | 3.8770 | 3.0058 | 3.4342 | 2.3625 | H9 | 2.1031 | 2.4997 | 1.0814 | 3.2668 | 2.1976 | 3.3464 | 1.7546 | 3.7168 | 4.1167 | 2.3814 | 3.8906 | 2.7644 | 4.1771 | H10 | 2.1031 | 2.4997 | 3.2668 | 1.0814 | 3.3464 | 2.1976 | 3.7168 | 1.7546 | 4.1167 | 3.8906 | 2.3814 | 4.1771 | 2.7644 | H11 | 2.8590 | 3.7930 | 2.1587 | 3.1571 | 1.0809 | 2.1738 | 3.0058 | 3.8770 | 2.3814 | 3.8906 | 2.2992 | 1.7428 | 2.9179 | H12 | 2.8590 | 3.7930 | 3.1571 | 2.1587 | 2.1738 | 1.0809 | 3.8770 | 3.0058 | 3.8906 | 2.3814 | 2.2992 | 2.9179 | 1.7428 | H13 | 3.2488 | 4.0519 | 2.1806 | 3.2021 | 1.0817 | 2.2034 | 2.3625 | 3.4342 | 2.7644 | 4.1771 | 1.7428 | 2.9179 | 2.3821 | H14 | 3.2488 | 4.0519 | 3.2021 | 2.1806 | 2.2034 | 1.0817 | 3.4342 | 2.3625 | 4.1771 | 2.7644 | 2.9179 | 1.7428 | 2.3821 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C3 | C5 | 103.140 | N1 | C3 | H7 | 111.471 | |
N1 | C3 | H9 | 111.252 | N1 | C4 | C6 | 103.140 | |
N1 | C4 | H8 | 111.471 | N1 | C4 | H10 | 111.252 | |
H2 | N1 | C3 | 112.476 | H2 | N1 | C4 | 112.476 | |
C3 | N1 | C4 | 105.084 | C3 | C5 | C6 | 104.376 | |
C3 | C5 | H11 | 110.158 | C3 | C5 | H13 | 111.868 | |
C4 | C6 | C5 | 104.376 | C4 | C6 | H12 | 110.158 | |
C4 | C6 | H14 | 111.868 | C5 | C3 | H7 | 109.946 | |
C5 | C3 | H9 | 113.279 | C5 | C6 | H12 | 110.363 | |
C5 | C6 | H14 | 112.708 | C6 | C4 | H8 | 109.946 | |
C6 | C4 | H10 | 113.279 | C6 | C5 | H11 | 110.363 | |
C6 | C5 | H13 | 112.708 | H7 | C3 | H9 | 107.773 | |
H8 | C4 | H10 | 107.773 | H11 | C5 | H13 | 107.391 | |
H12 | C6 | H14 | 107.391 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.319 | |||
2 | H | 0.112 | |||
3 | C | -0.006 | |||
4 | C | -0.006 | |||
5 | C | -0.077 | |||
6 | C | -0.077 | |||
7 | H | 0.042 | |||
8 | H | 0.042 | |||
9 | H | 0.054 | |||
10 | H | 0.054 | |||
11 | H | 0.047 | |||
12 | H | 0.047 | |||
13 | H | 0.043 | |||
14 | H | 0.043 |
x | y | z | Total | |
---|---|---|---|---|
-0.983 | -0.207 | 0.000 | 1.004 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.792 | -0.060 | 0.000 |
y | -0.060 | 7.703 | 0.000 |
z | 0.000 | 0.000 | 8.073 |
<r2> | 108.405 |
---|---|
(<r2>)1/2 | 10.412 |