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 | -363.716027 |
Energy at 298.15K | -363.724311 |
HF Energy | -363.716027 |
Nuclear repulsion energy | 400.797661 |
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' | 3738 | 3560 | 77.59 | |||
2 | A' | 3310 | 3152 | 3.42 | |||
3 | A' | 3289 | 3132 | 1.47 | |||
4 | A' | 3242 | 3087 | 20.48 | |||
5 | A' | 3229 | 3075 | 29.81 | |||
6 | A' | 3217 | 3064 | 2.35 | |||
7 | A' | 3212 | 3059 | 3.13 | |||
8 | A' | 1701 | 1620 | 3.11 | |||
9 | A' | 1658 | 1579 | 0.60 | |||
10 | A' | 1588 | 1512 | 13.80 | |||
11 | A' | 1551 | 1477 | 6.22 | |||
12 | A' | 1508 | 1436 | 26.96 | |||
13 | A' | 1477 | 1407 | 21.19 | |||
14 | A' | 1399 | 1332 | 5.49 | |||
15 | A' | 1390 | 1324 | 36.04 | |||
16 | A' | 1320 | 1257 | 9.40 | |||
17 | A' | 1278 | 1217 | 9.78 | |||
18 | A' | 1240 | 1181 | 4.73 | |||
19 | A' | 1186 | 1129 | 1.63 | |||
20 | A' | 1157 | 1101 | 1.25 | |||
21 | A' | 1130 | 1077 | 29.67 | |||
22 | A' | 1103 | 1050 | 6.85 | |||
23 | A' | 1045 | 995 | 7.31 | |||
24 | A' | 917 | 873 | 6.25 | |||
25 | A' | 892 | 849 | 0.57 | |||
26 | A' | 782 | 745 | 2.93 | |||
27 | A' | 621 | 591 | 1.42 | |||
28 | A' | 555 | 528 | 0.08 | |||
29 | A' | 405 | 386 | 4.65 | |||
30 | A" | 996 | 948 | 0.00 | |||
31 | A" | 951 | 905 | 2.21 | |||
32 | A" | 891 | 848 | 3.49 | |||
33 | A" | 867 | 826 | 1.06 | |||
34 | A" | 791 | 754 | 7.67 | |||
35 | A" | 757 | 721 | 131.62 | |||
36 | A" | 738 | 703 | 17.76 | |||
37 | A" | 621 | 591 | 7.19 | |||
38 | A" | 589 | 561 | 1.32 | |||
39 | A" | 433 | 412 | 3.15 | |||
40 | A" | 404 | 385 | 79.73 | |||
41 | A" | 248 | 236 | 0.15 | |||
42 | A" | 214 | 204 | 13.72 |
A | B | C |
---|---|---|
0.12996 | 0.05468 | 0.03849 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | -1.090 | 1.552 | 0.000 |
C2 | -2.245 | 0.801 | 0.000 |
C3 | -1.927 | -0.527 | 0.000 |
C4 | 0.424 | -1.677 | 0.000 |
C5 | 1.779 | -1.396 | 0.000 |
C6 | 2.246 | -0.067 | 0.000 |
C7 | 1.367 | 1.003 | 0.000 |
C8 | 0.000 | 0.712 | 0.000 |
C9 | -0.493 | -0.614 | 0.000 |
H10 | -1.052 | 2.556 | 0.000 |
H11 | -3.212 | 1.283 | 0.000 |
H12 | -2.630 | -1.347 | 0.000 |
H13 | 0.072 | -2.704 | 0.000 |
H14 | 2.498 | -2.209 | 0.000 |
H15 | 3.315 | 0.121 | 0.000 |
H16 | 1.729 | 2.027 | 0.000 |
N1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | C9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.3781 | 2.2413 | 3.5665 | 4.1135 | 3.7080 | 2.5178 | 1.3762 | 2.2464 | 1.0048 | 2.1387 | 3.2827 | 4.4121 | 5.1978 | 4.6315 | 2.8584 | C2 | 1.3781 | 1.3653 | 3.6420 | 4.5846 | 4.5743 | 3.6182 | 2.2469 | 2.2516 | 2.1227 | 1.0800 | 2.1820 | 4.2018 | 5.6174 | 5.6016 | 4.1589 | C3 | 2.2413 | 1.3653 | 2.6171 | 3.8063 | 4.1984 | 3.6324 | 2.2908 | 1.4363 | 3.2050 | 2.2194 | 1.0800 | 2.9558 | 4.7339 | 5.2820 | 4.4595 | C4 | 3.5665 | 3.6420 | 2.6171 | 1.3839 | 2.4322 | 2.8417 | 2.4264 | 1.4043 | 4.4831 | 4.6880 | 3.0712 | 1.0856 | 2.1414 | 3.4051 | 3.9274 | C5 | 4.1135 | 4.5846 | 3.8063 | 1.3839 | 1.4093 | 2.4343 | 2.7581 | 2.4030 | 4.8611 | 5.6639 | 4.4087 | 2.1505 | 1.0852 | 2.1593 | 3.4234 | C6 | 3.7080 | 4.5743 | 4.1984 | 2.4322 | 1.4093 | 1.3844 | 2.3772 | 2.7935 | 4.2135 | 5.6221 | 5.0412 | 3.4183 | 2.1568 | 1.0853 | 2.1565 | C7 | 2.5178 | 3.6182 | 3.6324 | 2.8417 | 2.4343 | 1.3844 | 1.3981 | 2.4650 | 2.8745 | 4.5875 | 4.6368 | 3.9273 | 3.4050 | 2.1381 | 1.0857 | C8 | 1.3762 | 2.2469 | 2.2908 | 2.4264 | 2.7581 | 2.3772 | 1.3981 | 1.4143 | 2.1230 | 3.2619 | 3.3398 | 3.4169 | 3.8431 | 3.3673 | 2.1722 | C9 | 2.2464 | 2.2516 | 1.4363 | 1.4043 | 2.4030 | 2.7935 | 2.4650 | 1.4143 | 3.2186 | 3.3145 | 2.2588 | 2.1657 | 3.3900 | 3.8786 | 3.4512 | H10 | 1.0048 | 2.1227 | 3.2050 | 4.4831 | 4.8611 | 4.2135 | 2.8745 | 2.1230 | 3.2186 | 2.5074 | 4.2102 | 5.3791 | 5.9416 | 4.9996 | 2.8303 | H11 | 2.1387 | 1.0800 | 2.2194 | 4.6880 | 5.6639 | 5.6221 | 4.5875 | 3.2619 | 3.3145 | 2.5074 | 2.6935 | 5.1652 | 6.6926 | 6.6292 | 4.9962 | H12 | 3.2827 | 2.1820 | 1.0800 | 3.0712 | 4.4087 | 5.0412 | 4.6368 | 3.3398 | 2.2588 | 4.2102 | 2.6935 | 3.0234 | 5.1997 | 6.1234 | 5.5119 | H13 | 4.4121 | 4.2018 | 2.9558 | 1.0856 | 2.1505 | 3.4183 | 3.9273 | 3.4169 | 2.1657 | 5.3791 | 5.1652 | 3.0234 | 2.4763 | 4.3014 | 5.0130 | H14 | 5.1978 | 5.6174 | 4.7339 | 2.1414 | 1.0852 | 2.1568 | 3.4050 | 3.8431 | 3.3900 | 5.9416 | 6.6926 | 5.1997 | 2.4763 | 2.4690 | 4.3049 | H15 | 4.6315 | 5.6016 | 5.2820 | 3.4051 | 2.1593 | 1.0853 | 2.1381 | 3.3673 | 3.8786 | 4.9996 | 6.6292 | 6.1234 | 4.3014 | 2.4690 | 2.4795 | H16 | 2.8584 | 4.1589 | 4.4595 | 3.9274 | 3.4234 | 2.1565 | 1.0857 | 2.1722 | 3.4512 | 2.8303 | 4.9962 | 5.5119 | 5.0130 | 4.3049 | 2.4795 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 109.560 | N1 | C2 | H11 | 120.454 | |
N1 | C8 | C7 | 130.338 | N1 | C8 | C9 | 107.223 | |
C2 | N1 | C8 | 109.331 | C2 | N1 | H10 | 125.223 | |
C2 | C3 | C9 | 106.937 | C2 | C3 | H12 | 125.933 | |
C3 | C2 | H11 | 129.986 | C3 | C9 | C4 | 134.227 | |
C3 | C9 | C8 | 106.950 | C4 | C5 | C6 | 121.093 | |
C4 | C5 | H14 | 119.798 | C4 | C9 | C8 | 118.823 | |
C5 | C4 | C9 | 119.043 | C5 | C4 | H13 | 120.630 | |
C5 | C6 | C7 | 121.229 | C5 | C6 | H15 | 119.337 | |
C6 | C5 | H14 | 119.109 | C6 | C7 | C8 | 117.373 | |
C6 | C7 | H16 | 121.152 | C7 | C6 | H15 | 119.434 | |
C7 | C8 | C9 | 122.440 | C8 | N1 | H10 | 125.446 | |
C8 | C7 | H16 | 121.475 | C9 | C3 | H12 | 127.130 | |
C9 | C4 | H13 | 120.327 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.313 | |||
2 | C | -0.142 | |||
3 | C | 0.143 | |||
4 | C | -0.520 | |||
5 | C | 0.033 | |||
6 | C | -0.425 | |||
7 | C | 0.242 | |||
8 | C | -1.394 | |||
9 | C | 1.145 | |||
10 | H | 0.320 | |||
11 | H | 0.161 | |||
12 | H | 0.160 | |||
13 | H | 0.153 | |||
14 | H | 0.146 | |||
15 | H | 0.148 | |||
16 | H | 0.144 |
x | y | z | Total | |
---|---|---|---|---|
-0.841 | 1.978 | 0.000 | 2.150 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 19.022 | -1.488 | 0.000 |
y | -1.488 | 15.584 | 0.000 |
z | 0.000 | 0.000 | 8.151 |
<r2> | 281.850 |
---|---|
(<r2>)1/2 | 16.788 |