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 | -251.854730 |
Energy at 298.15K | -251.868370 |
HF Energy | -251.854730 |
Nuclear repulsion energy | 254.522239 |
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' | 3553 | 3384 | 0.51 | |||
2 | A' | 3149 | 2999 | 81.31 | |||
3 | A' | 3124 | 2976 | 15.10 | |||
4 | A' | 3095 | 2948 | 45.41 | |||
5 | A' | 3073 | 2927 | 36.33 | |||
6 | A' | 2961 | 2821 | 70.86 | |||
7 | A' | 1672 | 1593 | 45.92 | |||
8 | A' | 1543 | 1470 | 2.91 | |||
9 | A' | 1518 | 1446 | 5.50 | |||
10 | A' | 1427 | 1360 | 31.18 | |||
11 | A' | 1350 | 1286 | 0.14 | |||
12 | A' | 1322 | 1260 | 0.40 | |||
13 | A' | 1256 | 1197 | 1.97 | |||
14 | A' | 1217 | 1159 | 1.76 | |||
15 | A' | 1146 | 1091 | 13.75 | |||
16 | A' | 1070 | 1019 | 0.23 | |||
17 | A' | 1002 | 955 | 7.03 | |||
18 | A' | 918 | 874 | 10.22 | |||
19 | A' | 898 | 855 | 8.74 | |||
20 | A' | 848 | 807 | 122.01 | |||
21 | A' | 777 | 740 | 0.66 | |||
22 | A' | 548 | 522 | 3.00 | |||
23 | A' | 480 | 457 | 10.76 | |||
24 | A' | 193 | 184 | 1.26 | |||
25 | A" | 3645 | 3472 | 1.62 | |||
26 | A" | 3131 | 2982 | 5.25 | |||
27 | A" | 3116 | 2969 | 41.77 | |||
28 | A" | 3081 | 2935 | 37.85 | |||
29 | A" | 3070 | 2924 | 33.69 | |||
30 | A" | 1516 | 1444 | 4.76 | |||
31 | A" | 1500 | 1429 | 0.01 | |||
32 | A" | 1401 | 1335 | 1.16 | |||
33 | A" | 1345 | 1281 | 0.53 | |||
34 | A" | 1310 | 1248 | 0.18 | |||
35 | A" | 1286 | 1225 | 0.74 | |||
36 | A" | 1231 | 1173 | 0.25 | |||
37 | A" | 1210 | 1153 | 0.76 | |||
38 | A" | 1051 | 1001 | 0.15 | |||
39 | A" | 996 | 949 | 0.01 | |||
40 | A" | 961 | 916 | 3.99 | |||
41 | A" | 838 | 798 | 0.00 | |||
42 | A" | 640 | 609 | 0.03 | |||
43 | A" | 361 | 344 | 10.35 | |||
44 | A" | 228 | 217 | 36.94 | |||
45 | A" | 68 | 65 | 0.12 |
A | B | C |
---|---|---|
0.21287 | 0.10021 | 0.07484 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.158 | 2.150 | 0.000 |
C2 | 0.453 | 0.717 | 0.000 |
H3 | 1.540 | 0.512 | 0.000 |
H4 | 0.568 | 2.599 | 0.814 |
H5 | 0.568 | 2.599 | -0.814 |
C6 | -0.174 | -1.495 | 0.778 |
C7 | -0.174 | -1.495 | -0.778 |
C8 | -0.174 | -0.011 | -1.192 |
C9 | -0.174 | -0.011 | 1.192 |
H10 | -1.034 | -2.029 | -1.193 |
H11 | -1.034 | -2.029 | 1.193 |
H12 | 0.721 | -1.997 | 1.159 |
H13 | 0.721 | -1.997 | -1.159 |
H14 | -1.198 | 0.364 | -1.308 |
H15 | -1.198 | 0.364 | 1.308 |
H16 | 0.353 | 0.169 | -2.135 |
H17 | 0.353 | 0.169 | 2.135 |
N1 | C2 | H3 | H4 | H5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | H17 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4631 | 2.1422 | 1.0166 | 1.0166 | 3.7418 | 3.7418 | 2.4902 | 2.4902 | 4.5060 | 4.5060 | 4.3426 | 4.3426 | 2.5959 | 2.5959 | 2.9190 | 2.9190 | C2 | 1.4631 | 1.1054 | 2.0545 | 2.0545 | 2.4272 | 2.4272 | 1.5313 | 1.5313 | 3.3425 | 3.3425 | 2.9632 | 2.9632 | 2.1359 | 2.1359 | 2.2067 | 2.2067 | H3 | 2.1422 | 1.1054 | 2.4418 | 2.4418 | 2.7519 | 2.7519 | 2.1524 | 2.1524 | 3.8082 | 3.8082 | 2.8829 | 2.8829 | 3.0378 | 3.0378 | 2.4670 | 2.4670 | H4 | 1.0166 | 2.0545 | 2.4418 | 1.6289 | 4.1613 | 4.4556 | 3.3752 | 2.7401 | 5.2930 | 4.9121 | 4.6121 | 5.0046 | 3.5525 | 2.8912 | 3.8280 | 2.7744 | H5 | 1.0166 | 2.0545 | 2.4418 | 1.6289 | 4.4556 | 4.1613 | 2.7401 | 3.3752 | 4.9121 | 5.2930 | 5.0046 | 4.6121 | 2.8912 | 3.5525 | 2.7744 | 3.8280 | C6 | 3.7418 | 2.4272 | 2.7519 | 4.1613 | 4.4556 | 1.5566 | 2.4667 | 1.5405 | 2.2159 | 1.0934 | 1.0948 | 2.1923 | 2.9761 | 2.1876 | 3.3964 | 2.2109 | C7 | 3.7418 | 2.4272 | 2.7519 | 4.4556 | 4.1613 | 1.5566 | 1.5405 | 2.4667 | 1.0934 | 2.2159 | 2.1923 | 1.0948 | 2.1876 | 2.9761 | 2.2109 | 3.3964 | C8 | 2.4902 | 1.5313 | 2.1524 | 3.3752 | 2.7401 | 2.4667 | 1.5405 | 2.3843 | 2.1930 | 3.2403 | 3.2052 | 2.1790 | 1.0966 | 2.7275 | 1.0953 | 3.3737 | C9 | 2.4902 | 1.5313 | 2.1524 | 2.7401 | 3.3752 | 1.5405 | 2.4667 | 2.3843 | 3.2403 | 2.1930 | 2.1790 | 3.2052 | 2.7275 | 1.0966 | 3.3737 | 1.0953 | H10 | 4.5060 | 3.3425 | 3.8082 | 5.2930 | 4.9121 | 2.2159 | 1.0934 | 2.1930 | 3.2403 | 2.3864 | 2.9345 | 1.7552 | 2.4014 | 3.4654 | 2.7640 | 4.2227 | H11 | 4.5060 | 3.3425 | 3.8082 | 4.9121 | 5.2930 | 1.0934 | 2.2159 | 3.2403 | 2.1930 | 2.3864 | 1.7552 | 2.9345 | 3.4654 | 2.4014 | 4.2227 | 2.7640 | H12 | 4.3426 | 2.9632 | 2.8829 | 4.6121 | 5.0046 | 1.0948 | 2.1923 | 3.2052 | 2.1790 | 2.9345 | 1.7552 | 2.3175 | 3.9172 | 3.0467 | 3.9597 | 2.4047 | H13 | 4.3426 | 2.9632 | 2.8829 | 5.0046 | 4.6121 | 2.1923 | 1.0948 | 2.1790 | 3.2052 | 1.7552 | 2.9345 | 2.3175 | 3.0467 | 3.9172 | 2.4047 | 3.9597 | H14 | 2.5959 | 2.1359 | 3.0378 | 3.5525 | 2.8912 | 2.9761 | 2.1876 | 1.0966 | 2.7275 | 2.4014 | 3.4654 | 3.9172 | 3.0467 | 2.6157 | 1.7686 | 3.7813 | H15 | 2.5959 | 2.1359 | 3.0378 | 2.8912 | 3.5525 | 2.1876 | 2.9761 | 2.7275 | 1.0966 | 3.4654 | 2.4014 | 3.0467 | 3.9172 | 2.6157 | 3.7813 | 1.7686 | H16 | 2.9190 | 2.2067 | 2.4670 | 3.8280 | 2.7744 | 3.3964 | 2.2109 | 1.0953 | 3.3737 | 2.7640 | 4.2227 | 3.9597 | 2.4047 | 1.7686 | 3.7813 | 4.2706 | H17 | 2.9190 | 2.2067 | 2.4670 | 2.7744 | 3.8280 | 2.2109 | 3.3964 | 3.3737 | 1.0953 | 4.2227 | 2.7640 | 2.4047 | 3.9597 | 3.7813 | 1.7686 | 4.2706 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | H3 | 112.287 | N1 | C2 | C8 | 112.513 | |
N1 | C2 | C9 | 112.513 | C2 | N1 | H4 | 110.599 | |
C2 | N1 | H5 | 110.599 | C2 | C8 | C7 | 104.399 | |
C2 | C8 | H14 | 107.587 | C2 | C8 | H16 | 113.266 | |
C2 | C9 | C6 | 104.399 | C2 | C9 | H15 | 107.587 | |
C2 | C9 | H17 | 113.266 | H3 | C2 | C8 | 108.356 | |
H3 | C2 | C9 | 108.356 | H4 | N1 | H5 | 106.481 | |
C6 | C7 | C8 | 105.583 | C6 | C7 | H10 | 112.301 | |
C6 | C7 | H13 | 110.335 | C6 | C9 | H15 | 110.982 | |
C6 | C9 | H17 | 112.936 | C7 | C6 | C9 | 105.583 | |
C7 | C6 | H11 | 112.301 | C7 | C6 | H12 | 110.335 | |
C7 | C8 | H14 | 110.982 | C7 | C8 | H16 | 112.936 | |
C8 | C2 | C9 | 102.251 | C8 | C7 | H10 | 111.606 | |
C8 | C7 | H13 | 110.405 | C9 | C6 | H11 | 111.606 | |
C9 | C6 | H12 | 110.405 | H10 | C7 | H13 | 106.671 | |
H11 | C6 | H12 | 106.671 | H14 | C8 | H16 | 107.581 | |
H15 | C9 | H17 | 107.581 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.606 | |||
2 | C | -0.090 | |||
3 | H | 0.134 | |||
4 | H | 0.288 | |||
5 | H | 0.288 | |||
6 | C | -0.340 | |||
7 | C | -0.340 | |||
8 | C | -0.291 | |||
9 | C | -0.291 | |||
10 | H | 0.153 | |||
11 | H | 0.153 | |||
12 | H | 0.154 | |||
13 | H | 0.154 | |||
14 | H | 0.172 | |||
15 | H | 0.172 | |||
16 | H | 0.145 | |||
17 | H | 0.145 |
x | y | z | Total | |
---|---|---|---|---|
1.331 | -0.120 | 0.000 | 1.336 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.644 | 0.094 | 0.000 |
y | 0.094 | 10.315 | 0.000 |
z | 0.000 | 0.000 | 9.555 |
<r2> | 171.637 |
---|---|
(<r2>)1/2 | 13.101 |