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 | -213.731091 |
Energy at 298.15K | -213.743588 |
Nuclear repulsion energy | 183.437607 |
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' | 3359 | 3346 | 4.73 | |||
2 | A' | 3006 | 2994 | 51.34 | |||
3 | A' | 2947 | 2935 | 47.09 | |||
4 | A' | 2940 | 2928 | 87.79 | |||
5 | A' | 2930 | 2918 | 5.90 | |||
6 | A' | 2914 | 2903 | 14.70 | |||
7 | A' | 1625 | 1619 | 19.90 | |||
8 | A' | 1478 | 1472 | 4.46 | |||
9 | A' | 1466 | 1461 | 0.37 | |||
10 | A' | 1456 | 1450 | 0.54 | |||
11 | A' | 1447 | 1442 | 0.22 | |||
12 | A' | 1377 | 1372 | 1.44 | |||
13 | A' | 1350 | 1344 | 8.44 | |||
14 | A' | 1341 | 1335 | 1.80 | |||
15 | A' | 1259 | 1255 | 5.29 | |||
16 | A' | 1104 | 1100 | 5.81 | |||
17 | A' | 1038 | 1034 | 0.91 | |||
18 | A' | 1011 | 1007 | 4.89 | |||
19 | A' | 965 | 962 | 41.75 | |||
20 | A' | 878 | 874 | 24.68 | |||
21 | A' | 836 | 833 | 155.57 | |||
22 | A' | 413 | 411 | 4.71 | |||
23 | A' | 375 | 374 | 0.18 | |||
24 | A' | 174 | 174 | 2.16 | |||
25 | A" | 3431 | 3418 | 2.07 | |||
26 | A" | 3004 | 2992 | 78.99 | |||
27 | A" | 2976 | 2964 | 75.77 | |||
28 | A" | 2955 | 2944 | 3.88 | |||
29 | A" | 2933 | 2921 | 1.88 | |||
30 | A" | 1466 | 1460 | 6.79 | |||
31 | A" | 1357 | 1352 | 1.25 | |||
32 | A" | 1299 | 1294 | 0.46 | |||
33 | A" | 1276 | 1271 | 0.01 | |||
34 | A" | 1196 | 1191 | 0.00 | |||
35 | A" | 1027 | 1023 | 0.36 | |||
36 | A" | 901 | 897 | 0.00 | |||
37 | A" | 772 | 769 | 0.37 | |||
38 | A" | 722 | 719 | 3.00 | |||
39 | A" | 297 | 296 | 42.64 | |||
40 | A" | 239 | 238 | 0.06 | |||
41 | A" | 118 | 117 | 0.42 | |||
42 | A" | 107 | 107 | 2.30 |
A | B | C |
---|---|---|
0.59183 | 0.06298 | 0.06002 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 2.576 | 0.409 | 0.000 |
C2 | 1.354 | -0.426 | 0.000 |
C3 | 0.000 | 0.330 | 0.000 |
C4 | -1.233 | -0.602 | 0.000 |
C5 | -2.578 | 0.155 | 0.000 |
H6 | 2.566 | 1.029 | 0.817 |
H7 | 2.566 | 1.029 | -0.817 |
H8 | 1.403 | -1.087 | 0.881 |
H9 | 1.403 | -1.087 | -0.881 |
H10 | -0.038 | 0.992 | -0.884 |
H11 | -0.038 | 0.992 | 0.884 |
H12 | -1.187 | -1.264 | 0.881 |
H13 | -1.187 | -1.264 | -0.881 |
H14 | -3.430 | -0.541 | 0.000 |
H15 | -2.673 | 0.799 | 0.888 |
H16 | -2.673 | 0.799 | -0.888 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4802 | 2.5774 | 3.9412 | 5.1605 | 1.0251 | 1.0251 | 2.0956 | 2.0956 | 2.8206 | 2.8206 | 4.2113 | 4.2113 | 6.0810 | 5.3379 | 5.3379 | C2 | 1.4802 | 1.5503 | 2.5930 | 3.9746 | 2.0618 | 2.0618 | 1.1027 | 1.1027 | 2.1746 | 2.1746 | 2.8166 | 2.8166 | 4.7854 | 4.3014 | 4.3014 | C3 | 2.5774 | 1.5503 | 1.5454 | 2.5840 | 2.7819 | 2.7819 | 2.1796 | 2.1796 | 1.1050 | 1.1050 | 2.1737 | 2.1737 | 3.5389 | 2.8553 | 2.8553 | C4 | 3.9412 | 2.5930 | 1.5454 | 1.5433 | 4.2140 | 4.2140 | 2.8212 | 2.8212 | 2.1792 | 2.1792 | 1.1035 | 1.1035 | 2.1979 | 2.1962 | 2.1962 | C5 | 5.1605 | 3.9746 | 2.5840 | 1.5433 | 5.2811 | 5.2811 | 4.2621 | 4.2621 | 2.8164 | 2.8164 | 2.1742 | 2.1742 | 1.1002 | 1.1010 | 1.1010 | H6 | 1.0251 | 2.0618 | 2.7819 | 4.2140 | 5.2811 | 1.6331 | 2.4151 | 2.9514 | 3.1102 | 2.6052 | 4.3979 | 4.7139 | 6.2516 | 5.2442 | 5.5139 | H7 | 1.0251 | 2.0618 | 2.7819 | 4.2140 | 5.2811 | 1.6331 | 2.9514 | 2.4151 | 2.6052 | 3.1102 | 4.7139 | 4.3979 | 6.2516 | 5.5139 | 5.2442 | H8 | 2.0956 | 1.1027 | 2.1796 | 2.8212 | 4.2621 | 2.4151 | 2.9514 | 1.7624 | 3.0843 | 2.5294 | 2.5953 | 3.1373 | 4.9428 | 4.4906 | 4.8266 | H9 | 2.0956 | 1.1027 | 2.1796 | 2.8212 | 4.2621 | 2.9514 | 2.4151 | 1.7624 | 2.5294 | 3.0843 | 3.1373 | 2.5953 | 4.9428 | 4.8266 | 4.4906 | H10 | 2.8206 | 2.1746 | 1.1050 | 2.1792 | 2.8164 | 3.1102 | 2.6052 | 3.0843 | 2.5294 | 1.7674 | 3.0861 | 2.5316 | 3.8257 | 3.1808 | 2.6416 | H11 | 2.8206 | 2.1746 | 1.1050 | 2.1792 | 2.8164 | 2.6052 | 3.1102 | 2.5294 | 3.0843 | 1.7674 | 2.5316 | 3.0861 | 3.8257 | 2.6416 | 3.1808 | H12 | 4.2113 | 2.8166 | 2.1737 | 1.1035 | 2.1742 | 4.3979 | 4.7139 | 2.5953 | 3.1373 | 3.0861 | 2.5316 | 1.7627 | 2.5167 | 2.5425 | 3.0977 | H13 | 4.2113 | 2.8166 | 2.1737 | 1.1035 | 2.1742 | 4.7139 | 4.3979 | 3.1373 | 2.5953 | 2.5316 | 3.0861 | 1.7627 | 2.5167 | 3.0977 | 2.5425 | H14 | 6.0810 | 4.7854 | 3.5389 | 2.1979 | 1.1002 | 6.2516 | 6.2516 | 4.9428 | 4.9428 | 3.8257 | 3.8257 | 2.5167 | 2.5167 | 1.7768 | 1.7768 | H15 | 5.3379 | 4.3014 | 2.8553 | 2.1962 | 1.1010 | 5.2442 | 5.5139 | 4.4906 | 4.8266 | 3.1808 | 2.6416 | 2.5425 | 3.0977 | 1.7768 | 1.7763 | H16 | 5.3379 | 4.3014 | 2.8553 | 2.1962 | 1.1010 | 5.5139 | 5.2442 | 4.8266 | 4.4906 | 2.6416 | 3.1808 | 3.0977 | 2.5425 | 1.7768 | 1.7763 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 116.506 | N1 | C2 | H8 | 107.552 | |
N1 | C2 | H9 | 107.552 | C2 | N1 | H6 | 109.425 | |
C2 | N1 | H7 | 109.425 | C2 | C3 | C4 | 113.774 | |
C2 | C3 | H10 | 108.803 | C2 | C3 | H11 | 108.803 | |
C3 | C2 | H8 | 109.317 | C3 | C2 | H9 | 109.317 | |
C3 | C4 | C5 | 113.564 | C3 | C4 | H12 | 109.153 | |
C3 | C4 | H13 | 109.153 | C4 | C3 | H10 | 109.490 | |
C4 | C3 | H11 | 109.490 | C4 | C5 | H14 | 111.390 | |
C4 | C5 | H15 | 111.209 | C4 | C5 | H16 | 111.209 | |
C5 | C4 | H12 | 109.338 | C5 | C4 | H13 | 109.338 | |
H6 | N1 | H7 | 105.614 | H8 | C2 | H9 | 106.094 | |
H10 | C3 | H11 | 106.201 | H12 | C4 | H13 | 106.018 | |
H14 | C5 | H15 | 107.649 | H14 | C5 | H16 | 107.649 | |
H15 | C5 | H16 | 107.547 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.420 | |||
2 | C | -0.106 | |||
3 | C | -0.205 | |||
4 | C | -0.215 | |||
5 | C | -0.280 | |||
6 | H | 0.176 | |||
7 | H | 0.176 | |||
8 | H | 0.104 | |||
9 | H | 0.104 | |||
10 | H | 0.085 | |||
11 | H | 0.085 | |||
12 | H | 0.100 | |||
13 | H | 0.100 | |||
14 | H | 0.101 | |||
15 | H | 0.098 | |||
16 | H | 0.098 |
x | y | z | Total | |
---|---|---|---|---|
-1.006 | 0.769 | 0.000 | 1.266 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 10.120 | 0.330 | 0.000 |
y | 0.330 | 8.170 | 0.000 |
z | 0.000 | 0.000 | 7.780 |
<r2> | 0.000 |
---|---|
(<r2>)1/2 | 0.000 |