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 | -213.798213 |
Energy at 298.15K | -213.810869 |
Nuclear repulsion energy | 184.774222 |
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' | 3450 | 3313 | 2.68 | |||
2 | A' | 3111 | 2987 | 44.23 | |||
3 | A' | 3042 | 2921 | 39.60 | |||
4 | A' | 3037 | 2917 | 72.87 | |||
5 | A' | 3025 | 2905 | 13.20 | |||
6 | A' | 3007 | 2887 | 18.22 | |||
7 | A' | 1703 | 1635 | 20.53 | |||
8 | A' | 1542 | 1481 | 2.58 | |||
9 | A' | 1530 | 1469 | 0.35 | |||
10 | A' | 1519 | 1458 | 0.48 | |||
11 | A' | 1512 | 1452 | 0.38 | |||
12 | A' | 1441 | 1384 | 1.14 | |||
13 | A' | 1422 | 1366 | 8.65 | |||
14 | A' | 1398 | 1343 | 3.34 | |||
15 | A' | 1306 | 1254 | 10.28 | |||
16 | A' | 1154 | 1108 | 6.92 | |||
17 | A' | 1094 | 1051 | 4.56 | |||
18 | A' | 1065 | 1023 | 7.16 | |||
19 | A' | 1021 | 981 | 42.61 | |||
20 | A' | 921 | 884 | 55.56 | |||
21 | A' | 885 | 850 | 128.57 | |||
22 | A' | 428 | 411 | 5.32 | |||
23 | A' | 390 | 374 | 0.36 | |||
24 | A' | 181 | 173 | 2.31 | |||
25 | A" | 3534 | 3394 | 1.40 | |||
26 | A" | 3107 | 2983 | 68.54 | |||
27 | A" | 3079 | 2957 | 68.81 | |||
28 | A" | 3057 | 2936 | 8.69 | |||
29 | A" | 3032 | 2912 | 3.88 | |||
30 | A" | 1530 | 1469 | 5.88 | |||
31 | A" | 1409 | 1353 | 0.92 | |||
32 | A" | 1346 | 1293 | 0.33 | |||
33 | A" | 1325 | 1272 | 0.01 | |||
34 | A" | 1245 | 1196 | 0.01 | |||
35 | A" | 1060 | 1018 | 0.61 | |||
36 | A" | 930 | 893 | 0.00 | |||
37 | A" | 794 | 763 | 0.46 | |||
38 | A" | 744 | 714 | 3.27 | |||
39 | A" | 309 | 297 | 53.25 | |||
40 | A" | 250 | 240 | 0.09 | |||
41 | A" | 125 | 120 | 0.30 | |||
42 | A" | 113 | 108 | 2.93 |
A | B | C |
---|---|---|
0.59726 | 0.06412 | 0.06108 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 2.551 | 0.413 | 0.000 |
C2 | 1.343 | -0.419 | 0.000 |
C3 | 0.000 | 0.329 | 0.000 |
C4 | -1.219 | -0.603 | 0.000 |
C5 | -2.556 | 0.147 | 0.000 |
H6 | 2.538 | 1.030 | 0.812 |
H7 | 2.538 | 1.030 | -0.812 |
H8 | 1.394 | -1.078 | 0.877 |
H9 | 1.394 | -1.078 | -0.877 |
H10 | -0.043 | 0.989 | -0.880 |
H11 | -0.043 | 0.989 | 0.880 |
H12 | -1.170 | -1.263 | 0.878 |
H13 | -1.170 | -1.263 | -0.878 |
H14 | -3.404 | -0.548 | 0.000 |
H15 | -2.650 | 0.788 | 0.885 |
H16 | -2.650 | 0.788 | -0.885 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4666 | 2.5522 | 3.9045 | 5.1135 | 1.0199 | 1.0199 | 2.0814 | 2.0814 | 2.7987 | 2.7987 | 4.1743 | 4.1743 | 6.0318 | 5.2892 | 5.2892 | C2 | 1.4666 | 1.5375 | 2.5692 | 3.9400 | 2.0461 | 2.0461 | 1.0984 | 1.0984 | 2.1631 | 2.1631 | 2.7928 | 2.7928 | 4.7491 | 4.2651 | 4.2651 | C3 | 2.5522 | 1.5375 | 1.5342 | 2.5622 | 2.7553 | 2.7553 | 2.1661 | 2.1661 | 1.1011 | 1.1011 | 2.1614 | 2.1614 | 3.5149 | 2.8317 | 2.8317 | C4 | 3.9045 | 2.5692 | 1.5342 | 1.5323 | 4.1761 | 4.1761 | 2.7974 | 2.7974 | 2.1660 | 2.1660 | 1.0994 | 1.0994 | 2.1855 | 2.1831 | 2.1831 | C5 | 5.1135 | 3.9400 | 2.5622 | 1.5323 | 5.2329 | 5.2329 | 4.2274 | 4.2274 | 2.7925 | 2.7925 | 2.1626 | 2.1626 | 1.0961 | 1.0970 | 1.0970 | H6 | 1.0199 | 2.0461 | 2.7553 | 4.1761 | 5.2329 | 1.6245 | 2.3992 | 2.9338 | 3.0863 | 2.5818 | 4.3599 | 4.6756 | 6.2010 | 5.1943 | 5.4640 | H7 | 1.0199 | 2.0461 | 2.7553 | 4.1761 | 5.2329 | 1.6245 | 2.9338 | 2.3992 | 2.5818 | 3.0863 | 4.6756 | 4.3599 | 6.2010 | 5.4640 | 5.1943 | H8 | 2.0814 | 1.0984 | 2.1661 | 2.7974 | 4.2274 | 2.3992 | 2.9338 | 1.7550 | 3.0702 | 2.5173 | 2.5709 | 3.1130 | 4.9064 | 4.4543 | 4.7902 | H9 | 2.0814 | 1.0984 | 2.1661 | 2.7974 | 4.2274 | 2.9338 | 2.3992 | 1.7550 | 2.5173 | 3.0702 | 3.1130 | 2.5709 | 4.9064 | 4.7902 | 4.4543 | H10 | 2.7987 | 2.1631 | 1.1011 | 2.1660 | 2.7925 | 3.0863 | 2.5818 | 3.0702 | 2.5173 | 1.7601 | 3.0709 | 2.5180 | 3.7990 | 3.1550 | 2.6153 | H11 | 2.7987 | 2.1631 | 1.1011 | 2.1660 | 2.7925 | 2.5818 | 3.0863 | 2.5173 | 3.0702 | 1.7601 | 2.5180 | 3.0709 | 3.7990 | 2.6153 | 3.1550 | H12 | 4.1743 | 2.7928 | 2.1614 | 1.0994 | 2.1626 | 4.3599 | 4.6756 | 2.5709 | 3.1130 | 3.0709 | 2.5180 | 1.7558 | 2.5044 | 2.5293 | 3.0829 | H13 | 4.1743 | 2.7928 | 2.1614 | 1.0994 | 2.1626 | 4.6756 | 4.3599 | 3.1130 | 2.5709 | 2.5180 | 3.0709 | 1.7558 | 2.5044 | 3.0829 | 2.5293 | H14 | 6.0318 | 4.7491 | 3.5149 | 2.1855 | 1.0961 | 6.2010 | 6.2010 | 4.9064 | 4.9064 | 3.7990 | 3.7990 | 2.5044 | 2.5044 | 1.7706 | 1.7706 | H15 | 5.2892 | 4.2651 | 2.8317 | 2.1831 | 1.0970 | 5.1943 | 5.4640 | 4.4543 | 4.7902 | 3.1550 | 2.6153 | 2.5293 | 3.0829 | 1.7706 | 1.7694 | H16 | 5.2892 | 4.2651 | 2.8317 | 2.1831 | 1.0970 | 5.4640 | 5.1943 | 4.7902 | 4.4543 | 2.6153 | 3.1550 | 3.0829 | 2.5293 | 1.7706 | 1.7694 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 116.310 | N1 | C2 | H8 | 107.608 | |
N1 | C2 | H9 | 107.608 | C2 | N1 | H6 | 109.432 | |
C2 | N1 | H7 | 109.432 | C2 | C3 | C4 | 113.524 | |
C2 | C3 | H10 | 109.007 | C2 | C3 | H11 | 109.007 | |
C3 | C2 | H8 | 109.390 | C3 | C2 | H9 | 109.390 | |
C3 | C4 | C5 | 113.347 | C3 | C4 | H12 | 109.202 | |
C3 | C4 | H13 | 109.202 | C4 | C3 | H10 | 109.458 | |
C4 | C3 | H11 | 109.458 | C4 | C5 | H14 | 111.427 | |
C4 | C5 | H15 | 111.182 | C4 | C5 | H16 | 111.182 | |
C5 | C4 | H12 | 109.421 | C5 | C4 | H13 | 109.421 | |
H6 | N1 | H7 | 105.574 | H8 | C2 | H9 | 106.042 | |
H10 | C3 | H11 | 106.119 | H12 | C4 | H13 | 105.984 | |
H14 | C5 | H15 | 107.676 | H14 | C5 | H16 | 107.676 | |
H15 | C5 | H16 | 107.511 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.705 | |||
2 | C | -0.141 | |||
3 | C | -0.254 | |||
4 | C | -0.249 | |||
5 | C | -0.441 | |||
6 | H | 0.290 | |||
7 | H | 0.290 | |||
8 | H | 0.139 | |||
9 | H | 0.139 | |||
10 | H | 0.121 | |||
11 | H | 0.121 | |||
12 | H | 0.132 | |||
13 | H | 0.132 | |||
14 | H | 0.143 | |||
15 | H | 0.142 | |||
16 | H | 0.142 |
x | y | z | Total | |
---|---|---|---|---|
-1.163 | 0.883 | 0.000 | 1.461 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 8.572 | 0.410 | 0.000 |
y | 0.410 | 7.102 | 0.000 |
z | 0.000 | 0.000 | 6.994 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |