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 | -213.758730 |
Energy at 298.15K | -213.771339 |
HF Energy | -213.758730 |
Nuclear repulsion energy | 185.389640 |
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' | 3551 | 3383 | 0.59 | |||
2 | A' | 3140 | 2991 | 40.91 | |||
3 | A' | 3055 | 2910 | 66.98 | |||
4 | A' | 3054 | 2909 | 42.89 | |||
5 | A' | 3045 | 2900 | 23.42 | |||
6 | A' | 3027 | 2884 | 21.86 | |||
7 | A' | 1677 | 1597 | 35.18 | |||
8 | A' | 1510 | 1439 | 8.27 | |||
9 | A' | 1501 | 1430 | 0.95 | |||
10 | A' | 1494 | 1423 | 0.64 | |||
11 | A' | 1489 | 1418 | 0.41 | |||
12 | A' | 1427 | 1359 | 9.50 | |||
13 | A' | 1425 | 1357 | 4.08 | |||
14 | A' | 1391 | 1325 | 3.93 | |||
15 | A' | 1299 | 1238 | 1.90 | |||
16 | A' | 1153 | 1098 | 7.54 | |||
17 | A' | 1119 | 1066 | 17.44 | |||
18 | A' | 1081 | 1030 | 3.59 | |||
19 | A' | 1027 | 978 | 14.85 | |||
20 | A' | 922 | 879 | 17.92 | |||
21 | A' | 839 | 799 | 194.75 | |||
22 | A' | 439 | 418 | 7.02 | |||
23 | A' | 399 | 381 | 0.39 | |||
24 | A' | 185 | 176 | 2.73 | |||
25 | A" | 3646 | 3473 | 1.40 | |||
26 | A" | 3131 | 2983 | 62.43 | |||
27 | A" | 3106 | 2959 | 65.83 | |||
28 | A" | 3087 | 2940 | 10.05 | |||
29 | A" | 3063 | 2917 | 3.71 | |||
30 | A" | 1512 | 1440 | 9.73 | |||
31 | A" | 1397 | 1331 | 0.67 | |||
32 | A" | 1342 | 1278 | 0.26 | |||
33 | A" | 1316 | 1254 | 0.09 | |||
34 | A" | 1232 | 1174 | 0.01 | |||
35 | A" | 1058 | 1007 | 0.55 | |||
36 | A" | 929 | 885 | 0.00 | |||
37 | A" | 791 | 754 | 0.58 | |||
38 | A" | 731 | 697 | 2.69 | |||
39 | A" | 278 | 265 | 54.61 | |||
40 | A" | 239 | 228 | 1.38 | |||
41 | A" | 124 | 118 | 0.18 | |||
42 | A" | 86 | 82 | 3.24 |
A | B | C |
---|---|---|
0.59865 | 0.06472 | 0.06165 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 2.537 | 0.402 | 0.000 |
C2 | 1.333 | -0.426 | 0.000 |
C3 | 0.000 | 0.330 | 0.000 |
C4 | -1.217 | -0.597 | 0.000 |
C5 | -2.544 | 0.162 | 0.000 |
H6 | 2.569 | 1.001 | 0.819 |
H7 | 2.569 | 1.001 | -0.819 |
H8 | 1.377 | -1.084 | 0.877 |
H9 | 1.377 | -1.084 | -0.877 |
H10 | -0.040 | 0.987 | -0.880 |
H11 | -0.040 | 0.987 | 0.880 |
H12 | -1.172 | -1.254 | 0.878 |
H13 | -1.172 | -1.254 | -0.878 |
H14 | -3.395 | -0.526 | 0.000 |
H15 | -2.630 | 0.802 | 0.885 |
H16 | -2.630 | 0.802 | -0.885 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4610 | 2.5379 | 3.8847 | 5.0870 | 1.0152 | 1.0152 | 2.0785 | 2.0785 | 2.7851 | 2.7851 | 4.1552 | 4.1552 | 6.0045 | 5.2577 | 5.2577 | C2 | 1.4610 | 1.5327 | 2.5562 | 3.9221 | 2.0579 | 2.0579 | 1.0967 | 1.0967 | 2.1582 | 2.1582 | 2.7804 | 2.7804 | 4.7297 | 4.2429 | 4.2429 | C3 | 2.5379 | 1.5327 | 1.5298 | 2.5500 | 2.7784 | 2.7784 | 2.1596 | 2.1596 | 1.0994 | 1.0994 | 2.1567 | 2.1567 | 3.5017 | 2.8150 | 2.8150 | C4 | 3.8847 | 2.5562 | 1.5298 | 1.5288 | 4.1903 | 4.1903 | 2.7816 | 2.7816 | 2.1611 | 2.1611 | 1.0977 | 1.0977 | 2.1794 | 2.1765 | 2.1765 | C5 | 5.0870 | 3.9221 | 2.5500 | 1.5288 | 5.2460 | 5.2460 | 4.2072 | 4.2072 | 2.7802 | 2.7802 | 2.1586 | 2.1586 | 1.0944 | 1.0955 | 1.0955 | H6 | 1.0152 | 2.0579 | 2.7784 | 4.1903 | 5.2460 | 1.6373 | 2.4022 | 2.9396 | 3.1130 | 2.6093 | 4.3680 | 4.6857 | 6.2109 | 5.2033 | 5.4746 | H7 | 1.0152 | 2.0579 | 2.7784 | 4.1903 | 5.2460 | 1.6373 | 2.9396 | 2.4022 | 2.6093 | 3.1130 | 4.6857 | 4.3680 | 6.2109 | 5.4746 | 5.2033 | H8 | 2.0785 | 1.0967 | 2.1596 | 2.7816 | 4.2072 | 2.4022 | 2.9396 | 1.7533 | 3.0633 | 2.5094 | 2.5547 | 3.0995 | 4.8845 | 4.4293 | 4.7666 | H9 | 2.0785 | 1.0967 | 2.1596 | 2.7816 | 4.2072 | 2.9396 | 2.4022 | 1.7533 | 2.5094 | 3.0633 | 3.0995 | 2.5547 | 4.8845 | 4.7666 | 4.4293 | H10 | 2.7851 | 2.1582 | 1.0994 | 2.1611 | 2.7802 | 3.1130 | 2.6093 | 3.0633 | 2.5094 | 1.7606 | 3.0651 | 2.5104 | 3.7850 | 3.1401 | 2.5971 | H11 | 2.7851 | 2.1582 | 1.0994 | 2.1611 | 2.7802 | 2.6093 | 3.1130 | 2.5094 | 3.0633 | 1.7606 | 2.5104 | 3.0651 | 3.7850 | 2.5971 | 3.1401 | H12 | 4.1552 | 2.7804 | 2.1567 | 1.0977 | 2.1586 | 4.3680 | 4.6857 | 2.5547 | 3.0995 | 3.0651 | 2.5104 | 1.7567 | 2.4990 | 2.5207 | 3.0761 | H13 | 4.1552 | 2.7804 | 2.1567 | 1.0977 | 2.1586 | 4.6857 | 4.3680 | 3.0995 | 2.5547 | 2.5104 | 3.0651 | 1.7567 | 2.4990 | 3.0761 | 2.5207 | H14 | 6.0045 | 4.7297 | 3.5017 | 2.1794 | 1.0944 | 6.2109 | 6.2109 | 4.8845 | 4.8845 | 3.7850 | 3.7850 | 2.4990 | 2.4990 | 1.7701 | 1.7701 | H15 | 5.2577 | 4.2429 | 2.8150 | 2.1765 | 1.0955 | 5.2033 | 5.4746 | 4.4293 | 4.7666 | 3.1401 | 2.5971 | 2.5207 | 3.0761 | 1.7701 | 1.7694 | H16 | 5.2577 | 4.2429 | 2.8150 | 2.1765 | 1.0955 | 5.4746 | 5.2033 | 4.7666 | 4.4293 | 2.5971 | 3.1401 | 3.0761 | 2.5207 | 1.7701 | 1.7694 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 115.915 | N1 | C2 | H8 | 107.859 | |
N1 | C2 | H9 | 107.859 | C2 | N1 | H6 | 111.138 | |
C2 | N1 | H7 | 111.138 | C2 | C3 | C4 | 113.161 | |
C2 | C3 | H10 | 109.052 | C2 | C3 | H11 | 109.052 | |
C3 | C2 | H8 | 109.312 | C3 | C2 | H9 | 109.312 | |
C3 | C4 | C5 | 112.963 | C3 | C4 | H12 | 109.234 | |
C3 | C4 | H13 | 109.234 | C4 | C3 | H10 | 109.476 | |
C4 | C3 | H11 | 109.476 | C4 | C5 | H14 | 111.279 | |
C4 | C5 | H15 | 110.986 | C4 | C5 | H16 | 110.986 | |
C5 | C4 | H12 | 109.444 | C5 | C4 | H13 | 109.444 | |
H6 | N1 | H7 | 107.487 | H8 | C2 | H9 | 106.137 | |
H10 | C3 | H11 | 106.400 | H12 | C4 | H13 | 106.301 | |
H14 | C5 | H15 | 107.859 | H14 | C5 | H16 | 107.859 | |
H15 | C5 | H16 | 107.716 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.630 | |||
2 | C | -0.232 | |||
3 | C | -0.289 | |||
4 | C | -0.185 | |||
5 | C | -0.590 | |||
6 | H | 0.293 | |||
7 | H | 0.293 | |||
8 | H | 0.148 | |||
9 | H | 0.148 | |||
10 | H | 0.142 | |||
11 | H | 0.142 | |||
12 | H | 0.149 | |||
13 | H | 0.149 | |||
14 | H | 0.157 | |||
15 | H | 0.154 | |||
16 | H | 0.154 |
x | y | z | Total | |
---|---|---|---|---|
-1.270 | 0.822 | 0.000 | 1.513 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 9.737 | 0.118 | 0.000 |
y | 0.118 | 8.144 | 0.000 |
z | 0.000 | 0.000 | 7.568 |
<r2> | 194.433 |
---|---|
(<r2>)1/2 | 13.944 |