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 | -212.626342 |
Energy at 298.15K | -212.638915 |
HF Energy | -212.626342 |
Nuclear repulsion energy | 189.324087 |
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' | 3386 | 3360 | 0.48 | |||
2 | A' | 3083 | 3059 | 16.63 | |||
3 | A' | 3056 | 3032 | 36.34 | |||
4 | A' | 2972 | 2949 | 25.77 | |||
5 | A' | 2955 | 2931 | 44.51 | |||
6 | A' | 2813 | 2791 | 193.42 | |||
7 | A' | 1436 | 1424 | 2.72 | |||
8 | A' | 1404 | 1393 | 2.16 | |||
9 | A' | 1385 | 1374 | 21.14 | |||
10 | A' | 1361 | 1350 | 2.69 | |||
11 | A' | 1303 | 1292 | 2.76 | |||
12 | A' | 1250 | 1240 | 3.25 | |||
13 | A' | 1185 | 1176 | 3.26 | |||
14 | A' | 1124 | 1115 | 15.85 | |||
15 | A' | 1076 | 1068 | 12.91 | |||
16 | A' | 875 | 868 | 6.42 | |||
17 | A' | 790 | 783 | 3.50 | |||
18 | A' | 753 | 747 | 73.86 | |||
19 | A' | 425 | 421 | 0.33 | |||
20 | A' | 263 | 261 | 0.33 | |||
21 | A' | 175 | 173 | 0.59 | |||
22 | A' | 108 | 107 | 0.61 | |||
23 | A" | 3083 | 3059 | 8.66 | |||
24 | A" | 3056 | 3032 | 5.17 | |||
25 | A" | 2972 | 2949 | 20.55 | |||
26 | A" | 2958 | 2934 | 0.51 | |||
27 | A" | 2810 | 2788 | 22.92 | |||
28 | A" | 1432 | 1421 | 41.70 | |||
29 | A" | 1416 | 1405 | 2.30 | |||
30 | A" | 1398 | 1387 | 11.55 | |||
31 | A" | 1382 | 1371 | 5.39 | |||
32 | A" | 1323 | 1312 | 28.88 | |||
33 | A" | 1279 | 1269 | 29.27 | |||
34 | A" | 1211 | 1201 | 2.18 | |||
35 | A" | 1202 | 1192 | 31.84 | |||
36 | A" | 1071 | 1062 | 0.63 | |||
37 | A" | 1038 | 1030 | 14.75 | |||
38 | A" | 935 | 928 | 0.08 | |||
39 | A" | 777 | 771 | 0.18 | |||
40 | A" | 410 | 407 | 0.91 | |||
41 | A" | 262 | 260 | 0.86 | |||
42 | A" | 125 | 124 | 1.19 |
A | B | C |
---|---|---|
0.58929 | 0.07164 | 0.06747 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.017 | -0.275 | 0.000 |
C2 | 0.017 | 0.512 | 1.202 |
C3 | 0.017 | 0.512 | -1.202 |
C4 | 0.017 | -0.369 | 2.424 |
C5 | 0.017 | -0.369 | -2.424 |
H6 | -0.801 | -0.904 | 0.000 |
H7 | -0.840 | 1.243 | 1.252 |
H8 | 0.937 | 1.142 | 1.190 |
H9 | -0.840 | 1.243 | -1.252 |
H10 | 0.937 | 1.142 | -1.190 |
H11 | 0.079 | 0.223 | 3.358 |
H12 | -0.913 | -0.976 | 2.477 |
H13 | 0.873 | -1.074 | 2.387 |
H14 | 0.079 | 0.223 | -3.358 |
H15 | -0.913 | -0.976 | -2.477 |
H16 | 0.873 | -1.074 | -2.387 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4367 | 1.4367 | 2.4255 | 2.4255 | 1.0321 | 2.1459 | 2.0663 | 2.1459 | 2.0663 | 3.3956 | 2.7373 | 2.6591 | 3.3956 | 2.7373 | 2.6591 | C2 | 1.4367 | 2.4047 | 1.5059 | 3.7315 | 2.0295 | 1.1274 | 1.1155 | 2.7006 | 2.6392 | 2.1762 | 2.1689 | 2.1565 | 4.5703 | 4.0764 | 4.0166 | C3 | 1.4367 | 2.4047 | 3.7315 | 1.5059 | 2.0295 | 2.7006 | 2.6392 | 1.1274 | 1.1155 | 4.5703 | 4.0764 | 4.0166 | 2.1762 | 2.1689 | 2.1565 | C4 | 2.4255 | 1.5059 | 3.7315 | 4.8473 | 2.6133 | 2.1691 | 2.1574 | 4.1042 | 4.0233 | 1.1082 | 1.1120 | 1.1092 | 5.8127 | 5.0250 | 4.9372 | C5 | 2.4255 | 3.7315 | 1.5059 | 4.8473 | 2.6133 | 4.1042 | 4.0233 | 2.1691 | 2.1574 | 5.8127 | 5.0250 | 4.9372 | 1.1082 | 1.1120 | 1.1092 | H6 | 1.0321 | 2.0295 | 2.0295 | 2.6133 | 2.6133 | 2.4854 | 2.9365 | 2.4854 | 2.9365 | 3.6500 | 2.4806 | 2.9209 | 3.6500 | 2.4806 | 2.9209 | H7 | 2.1459 | 1.1274 | 2.7006 | 2.1691 | 4.1042 | 2.4854 | 1.7806 | 2.5044 | 3.0214 | 2.5139 | 2.5358 | 3.0965 | 4.8105 | 4.3402 | 4.6418 | H8 | 2.0663 | 1.1155 | 2.6392 | 2.1574 | 4.0233 | 2.9365 | 1.7806 | 3.0214 | 2.3791 | 2.5073 | 3.0935 | 2.5199 | 4.7187 | 4.6212 | 4.2083 | H9 | 2.1459 | 2.7006 | 1.1274 | 4.1042 | 2.1691 | 2.4854 | 2.5044 | 3.0214 | 1.7806 | 4.8105 | 4.3402 | 4.6418 | 2.5139 | 2.5358 | 3.0965 | H10 | 2.0663 | 2.6392 | 1.1155 | 4.0233 | 2.1574 | 2.9365 | 3.0214 | 2.3791 | 1.7806 | 4.7187 | 4.6212 | 4.2083 | 2.5073 | 3.0935 | 2.5199 | H11 | 3.3956 | 2.1762 | 4.5703 | 1.1082 | 5.8127 | 3.6500 | 2.5139 | 2.5073 | 4.8105 | 4.7187 | 1.7884 | 1.8042 | 6.7169 | 6.0394 | 5.9437 | H12 | 2.7373 | 2.1689 | 4.0764 | 1.1120 | 5.0250 | 2.4806 | 2.5358 | 3.0935 | 4.3402 | 4.6212 | 1.7884 | 1.7910 | 6.0394 | 4.9541 | 5.1829 | H13 | 2.6591 | 2.1565 | 4.0166 | 1.1092 | 4.9372 | 2.9209 | 3.0965 | 2.5199 | 4.6418 | 4.2083 | 1.8042 | 1.7910 | 5.9437 | 5.1829 | 4.7749 | H14 | 3.3956 | 4.5703 | 2.1762 | 5.8127 | 1.1082 | 3.6500 | 4.8105 | 4.7187 | 2.5139 | 2.5073 | 6.7169 | 6.0394 | 5.9437 | 1.7884 | 1.8042 | H15 | 2.7373 | 4.0764 | 2.1689 | 5.0250 | 1.1120 | 2.4806 | 4.3402 | 4.6212 | 2.5358 | 3.0935 | 6.0394 | 4.9541 | 5.1829 | 1.7884 | 1.7910 | H16 | 2.6591 | 4.0166 | 2.1565 | 4.9372 | 1.1092 | 2.9209 | 4.6418 | 4.2083 | 3.0965 | 2.5199 | 5.9437 | 5.1829 | 4.7749 | 1.8042 | 1.7910 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 111.009 | N1 | C2 | H7 | 113.077 | |
N1 | C2 | H8 | 107.451 | N1 | C3 | C5 | 111.009 | |
N1 | C3 | H9 | 113.077 | N1 | C3 | H10 | 107.451 | |
C2 | N1 | C3 | 113.625 | C2 | N1 | H6 | 109.491 | |
C2 | C4 | H11 | 111.809 | C2 | C4 | H12 | 110.997 | |
C2 | C4 | H13 | 110.183 | C3 | N1 | H6 | 109.491 | |
C3 | C5 | H14 | 111.809 | C3 | C5 | H15 | 110.997 | |
C3 | C5 | H16 | 110.183 | C4 | C2 | H7 | 110.091 | |
C4 | C2 | H8 | 109.882 | C5 | C3 | H8 | 151.025 | |
C5 | C3 | H10 | 109.882 | H7 | C2 | H8 | 105.106 | |
H9 | C3 | H10 | 105.106 | H11 | C4 | H12 | 107.317 | |
H11 | C4 | H13 | 108.905 | H12 | C4 | H13 | 107.481 | |
H14 | C5 | H15 | 107.317 | H14 | C5 | H16 | 108.905 | |
H15 | C5 | H16 | 107.481 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.176 | |||
2 | C | -0.082 | |||
3 | C | -0.082 | |||
4 | C | -0.165 | |||
5 | C | -0.165 | |||
6 | H | 0.097 | |||
7 | H | 0.027 | |||
8 | H | 0.060 | |||
9 | H | 0.027 | |||
10 | H | 0.060 | |||
11 | H | 0.065 | |||
12 | H | 0.062 | |||
13 | H | 0.073 | |||
14 | H | 0.065 | |||
15 | H | 0.062 | |||
16 | H | 0.073 |
x | y | z | Total | |
---|---|---|---|---|
-0.659 | 0.150 | 0.000 | 0.675 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 7.509 | 0.012 | 0.000 |
y | 0.012 | 8.096 | 0.000 |
z | 0.000 | 0.000 | 10.305 |
<r2> | 184.439 |
---|---|
(<r2>)1/2 | 13.581 |