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 | -363.661153 |
Energy at 298.15K | -363.669330 |
HF Energy | -363.661153 |
Nuclear repulsion energy | 401.526298 |
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' | 3700 | 3513 | 64.29 | |||
2 | A' | 3299 | 3132 | 5.41 | |||
3 | A' | 3280 | 3113 | 1.22 | |||
4 | A' | 3230 | 3066 | 22.33 | |||
5 | A' | 3218 | 3055 | 35.22 | |||
6 | A' | 3208 | 3045 | 3.45 | |||
7 | A' | 3201 | 3039 | 1.38 | |||
8 | A' | 1697 | 1611 | 2.93 | |||
9 | A' | 1655 | 1571 | 1.54 | |||
10 | A' | 1585 | 1505 | 8.68 | |||
11 | A' | 1550 | 1471 | 5.81 | |||
12 | A' | 1510 | 1434 | 24.43 | |||
13 | A' | 1481 | 1406 | 13.15 | |||
14 | A' | 1408 | 1336 | 35.42 | |||
15 | A' | 1395 | 1324 | 4.56 | |||
16 | A' | 1327 | 1259 | 7.37 | |||
17 | A' | 1277 | 1212 | 10.58 | |||
18 | A' | 1238 | 1176 | 3.89 | |||
19 | A' | 1182 | 1122 | 1.12 | |||
20 | A' | 1155 | 1096 | 1.28 | |||
21 | A' | 1125 | 1068 | 23.73 | |||
22 | A' | 1100 | 1044 | 3.55 | |||
23 | A' | 1049 | 996 | 4.31 | |||
24 | A' | 909 | 862 | 5.32 | |||
25 | A' | 881 | 836 | 0.38 | |||
26 | A' | 778 | 739 | 2.87 | |||
27 | A' | 609 | 578 | 1.18 | |||
28 | A' | 547 | 520 | 0.08 | |||
29 | A' | 395 | 375 | 3.87 | |||
30 | A" | 973 | 923 | 0.02 | |||
31 | A" | 929 | 882 | 1.79 | |||
32 | A" | 863 | 819 | 3.76 | |||
33 | A" | 856 | 813 | 0.28 | |||
34 | A" | 781 | 742 | 14.12 | |||
35 | A" | 755 | 717 | 71.51 | |||
36 | A" | 731 | 694 | 29.80 | |||
37 | A" | 619 | 587 | 5.81 | |||
38 | A" | 584 | 554 | 0.85 | |||
39 | A" | 432 | 410 | 0.00 | |||
40 | A" | 403 | 383 | 89.24 | |||
41 | A" | 246 | 233 | 0.00 | |||
42 | A" | 216 | 205 | 10.47 |
A | B | C |
---|---|---|
0.13037 | 0.05491 | 0.03864 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.087 | 1.550 | 0.000 |
C2 | -2.239 | 0.802 | 0.000 |
C3 | -1.923 | -0.526 | 0.000 |
C4 | 0.422 | -1.676 | 0.000 |
C5 | 1.776 | -1.394 | 0.000 |
C6 | 2.242 | -0.068 | 0.000 |
C7 | 1.364 | 1.002 | 0.000 |
C8 | 0.000 | 0.712 | 0.000 |
C9 | -0.495 | -0.616 | 0.000 |
H10 | -1.046 | 2.555 | 0.000 |
H11 | -3.204 | 1.287 | 0.000 |
H12 | -2.626 | -1.346 | 0.000 |
H13 | 0.072 | -2.703 | 0.000 |
H14 | 2.494 | -2.207 | 0.000 |
H15 | 3.311 | 0.121 | 0.000 |
H16 | 1.725 | 2.026 | 0.000 |
N1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3743 | 2.2381 | 3.5611 | 4.1057 | 3.7010 | 2.5115 | 1.3724 | 2.2449 | 1.0058 | 2.1341 | 3.2796 | 4.4083 | 5.1900 | 4.6240 | 2.8514 | C2 | 1.3743 | 1.3650 | 3.6364 | 4.5763 | 4.5653 | 3.6094 | 2.2413 | 2.2477 | 2.1205 | 1.0801 | 2.1822 | 4.1988 | 5.6090 | 5.5921 | 4.1490 | C3 | 2.2381 | 1.3650 | 2.6120 | 3.7994 | 4.1906 | 3.6252 | 2.2869 | 1.4308 | 3.2032 | 2.2202 | 1.0800 | 2.9533 | 4.7265 | 5.2741 | 4.4520 | C4 | 3.5611 | 3.6364 | 2.6120 | 1.3828 | 2.4288 | 2.8384 | 2.4243 | 1.4019 | 4.4783 | 4.6831 | 3.0663 | 1.0857 | 2.1391 | 3.4020 | 3.9241 | C5 | 4.1057 | 4.5763 | 3.7994 | 1.3828 | 1.4055 | 2.4302 | 2.7540 | 2.4006 | 4.8533 | 5.6559 | 4.4024 | 2.1493 | 1.0853 | 2.1564 | 3.4197 | C6 | 3.7010 | 4.5653 | 4.1906 | 2.4288 | 1.4055 | 1.3835 | 2.3738 | 2.7918 | 4.2063 | 5.6127 | 5.0336 | 3.4144 | 2.1542 | 1.0853 | 2.1564 | C7 | 2.5115 | 3.6094 | 3.6252 | 2.8384 | 2.4302 | 1.3835 | 1.3949 | 2.4645 | 2.8678 | 4.5777 | 4.6299 | 3.9241 | 3.4018 | 2.1366 | 1.0857 | C8 | 1.3724 | 2.2413 | 2.2869 | 2.4243 | 2.7540 | 2.3738 | 1.3949 | 1.4166 | 2.1196 | 3.2557 | 3.3361 | 3.4157 | 3.8391 | 3.3633 | 2.1685 | C9 | 2.2449 | 2.2477 | 1.4308 | 1.4019 | 2.4006 | 2.7918 | 2.4645 | 1.4166 | 3.2181 | 3.3107 | 2.2527 | 2.1634 | 3.3866 | 3.8769 | 3.4505 | H10 | 1.0058 | 2.1205 | 3.2032 | 4.4783 | 4.8533 | 4.2063 | 2.8678 | 2.1196 | 3.2181 | 2.5029 | 4.2085 | 5.3759 | 5.9339 | 4.9911 | 2.8213 | H11 | 2.1341 | 1.0801 | 2.2202 | 4.6831 | 5.6559 | 5.6127 | 4.5777 | 3.2557 | 3.3107 | 2.5029 | 2.6957 | 5.1633 | 6.6846 | 6.6190 | 4.9843 | H12 | 3.2796 | 2.1822 | 1.0800 | 3.0663 | 4.4024 | 5.0336 | 4.6299 | 3.3361 | 2.2527 | 4.2085 | 2.6957 | 3.0205 | 5.1925 | 6.1158 | 5.5046 | H13 | 4.4083 | 4.1988 | 2.9533 | 1.0857 | 2.1493 | 3.4144 | 3.9241 | 3.4157 | 2.1634 | 5.3759 | 5.1633 | 3.0205 | 2.4727 | 4.2976 | 5.0098 | H14 | 5.1900 | 5.6090 | 4.7265 | 2.1391 | 1.0853 | 2.1542 | 3.4018 | 3.8391 | 3.3866 | 5.9339 | 6.6846 | 5.1925 | 2.4727 | 2.4670 | 4.3021 | H15 | 4.6240 | 5.5921 | 5.2741 | 3.4020 | 2.1564 | 1.0853 | 2.1366 | 3.3633 | 3.8769 | 4.9911 | 6.6190 | 6.1158 | 4.2976 | 2.4670 | 2.4788 | H16 | 2.8514 | 4.1490 | 4.4520 | 3.9241 | 3.4197 | 2.1564 | 1.0857 | 2.1685 | 3.4505 | 2.8213 | 4.9843 | 5.5046 | 5.0098 | 4.3021 | 2.4788 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 109.578 | N1 | C2 | H11 | 120.327 | |
N1 | C8 | C7 | 130.341 | N1 | C8 | C9 | 107.194 | |
C2 | N1 | C8 | 109.371 | C2 | N1 | H10 | 125.264 | |
C2 | C3 | C9 | 106.991 | C2 | C3 | H12 | 125.984 | |
C3 | C2 | H11 | 130.094 | C3 | C9 | C4 | 134.465 | |
C3 | C9 | C8 | 106.866 | C4 | C5 | C6 | 121.161 | |
C4 | C5 | H14 | 119.667 | C4 | C9 | C8 | 118.669 | |
C5 | C4 | C9 | 119.091 | C5 | C4 | H13 | 120.599 | |
C5 | C6 | C7 | 121.232 | C5 | C6 | H15 | 119.384 | |
C6 | C5 | H14 | 119.172 | C6 | C7 | C8 | 117.382 | |
C6 | C7 | H16 | 121.221 | C7 | C6 | H15 | 119.384 | |
C7 | C8 | C9 | 122.465 | C8 | N1 | H10 | 125.365 | |
C8 | C7 | H16 | 121.397 | C9 | C3 | H12 | 127.025 | |
C9 | C4 | H13 | 120.310 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.705 | |||
2 | C | 0.040 | |||
3 | C | -0.233 | |||
4 | C | -0.205 | |||
5 | C | -0.165 | |||
6 | C | -0.182 | |||
7 | C | -0.162 | |||
8 | C | 0.296 | |||
9 | C | 0.067 | |||
10 | H | 0.343 | |||
11 | H | 0.170 | |||
12 | H | 0.153 | |||
13 | H | 0.148 | |||
14 | H | 0.144 | |||
15 | H | 0.146 | |||
16 | H | 0.145 |
x | y | z | Total | |
---|---|---|---|---|
-0.890 | 2.007 | 0.000 | 2.196 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 17.595 | -1.434 | 0.000 |
y | -1.434 | 14.254 | 0.000 |
z | 0.000 | 0.000 | 4.405 |
<r2> | 280.038 |
---|---|
(<r2>)1/2 | 16.734 |