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 | -213.551756 |
Energy at 298.15K | -213.564508 |
HF Energy | -213.303507 |
Nuclear repulsion energy | 188.437051 |
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' | 3526 | 3526 | 1.21 | |||
2 | A' | 3177 | 3177 | 45.58 | |||
3 | A' | 3155 | 3155 | 65.34 | |||
4 | A' | 3092 | 3092 | 61.29 | |||
5 | A' | 3081 | 3081 | 10.08 | |||
6 | A' | 2973 | 2973 | 165.97 | |||
7 | A' | 1567 | 1567 | 0.20 | |||
8 | A' | 1539 | 1539 | 2.08 | |||
9 | A' | 1529 | 1529 | 10.33 | |||
10 | A' | 1462 | 1462 | 2.70 | |||
11 | A' | 1427 | 1427 | 0.13 | |||
12 | A' | 1343 | 1343 | 3.77 | |||
13 | A' | 1259 | 1259 | 1.70 | |||
14 | A' | 1188 | 1188 | 12.93 | |||
15 | A' | 1076 | 1076 | 5.32 | |||
16 | A' | 920 | 920 | 8.64 | |||
17 | A' | 841 | 841 | 1.01 | |||
18 | A' | 789 | 789 | 78.05 | |||
19 | A' | 430 | 430 | 0.26 | |||
20 | A' | 266 | 266 | 1.09 | |||
21 | A' | 189 | 189 | 0.88 | |||
22 | A' | 113 | 113 | 1.25 | |||
23 | A" | 3177 | 3177 | 9.37 | |||
24 | A" | 3154 | 3154 | 17.38 | |||
25 | A" | 3089 | 3089 | 2.55 | |||
26 | A" | 3080 | 3080 | 27.59 | |||
27 | A" | 2967 | 2967 | 12.03 | |||
28 | A" | 1555 | 1555 | 4.36 | |||
29 | A" | 1539 | 1539 | 2.49 | |||
30 | A" | 1535 | 1535 | 9.48 | |||
31 | A" | 1505 | 1505 | 26.16 | |||
32 | A" | 1445 | 1445 | 9.67 | |||
33 | A" | 1383 | 1383 | 34.30 | |||
34 | A" | 1308 | 1308 | 3.37 | |||
35 | A" | 1180 | 1180 | 44.51 | |||
36 | A" | 1134 | 1134 | 10.95 | |||
37 | A" | 1085 | 1085 | 2.61 | |||
38 | A" | 960 | 960 | 0.38 | |||
39 | A" | 823 | 823 | 0.47 | |||
40 | A" | 432 | 432 | 0.48 | |||
41 | A" | 267 | 267 | 0.70 | |||
42 | A" | 117 | 117 | 1.16 |
A | B | C |
---|---|---|
0.59192 | 0.07005 | 0.06602 |
Point Group is Cs
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.017 | -0.283 | 0.000 |
C2 | 0.017 | 0.519 | 1.219 |
C3 | 0.017 | 0.519 | -1.219 |
C4 | 0.017 | -0.373 | 2.454 |
C5 | 0.017 | -0.373 | -2.454 |
H6 | -0.809 | -0.876 | 0.000 |
H7 | -0.831 | 1.224 | 1.268 |
H8 | 0.924 | 1.132 | 1.211 |
H9 | -0.831 | 1.224 | -1.268 |
H10 | 0.924 | 1.132 | -1.211 |
H11 | 0.059 | 0.224 | 3.367 |
H12 | -0.890 | -0.982 | 2.497 |
H13 | 0.875 | -1.046 | 2.435 |
H14 | 0.059 | 0.224 | -3.367 |
H15 | -0.890 | -0.982 | -2.497 |
H16 | 0.875 | -1.046 | -2.435 |
N1 | C2 | C3 | C4 | C5 | H6 | H7 | H8 | H9 | H10 | H11 | H12 | H13 | H14 | H15 | H16 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.4591 | 1.4591 | 2.4555 | 2.4555 | 1.0173 | 2.1440 | 2.0711 | 2.1440 | 2.0711 | 3.4049 | 2.7474 | 2.6919 | 3.4049 | 2.7474 | 2.6919 | C2 | 1.4591 | 2.4387 | 1.5230 | 3.7799 | 2.0288 | 1.1043 | 1.0949 | 2.7208 | 2.6652 | 2.1680 | 2.1698 | 2.1592 | 4.5958 | 4.1095 | 4.0665 | C3 | 1.4591 | 2.4387 | 3.7799 | 1.5230 | 2.0288 | 2.7208 | 2.6652 | 1.1043 | 1.0949 | 4.5958 | 4.1095 | 4.0665 | 2.1680 | 2.1698 | 2.1592 | C4 | 2.4555 | 1.5230 | 3.7799 | 4.9077 | 2.6376 | 2.1626 | 2.1526 | 4.1377 | 4.0641 | 1.0915 | 1.0934 | 1.0905 | 5.8513 | 5.0702 | 5.0086 | C5 | 2.4555 | 3.7799 | 1.5230 | 4.9077 | 2.6376 | 4.1377 | 4.0641 | 2.1626 | 2.1526 | 5.8513 | 5.0702 | 5.0086 | 1.0915 | 1.0934 | 1.0905 | H6 | 1.0173 | 2.0288 | 2.0288 | 2.6376 | 2.6376 | 2.4534 | 2.9161 | 2.4534 | 2.9161 | 3.6468 | 2.5007 | 2.9649 | 3.6468 | 2.5007 | 2.9649 | H7 | 2.1440 | 1.1043 | 2.7208 | 2.1626 | 4.1377 | 2.4534 | 1.7587 | 2.5355 | 3.0385 | 2.4896 | 2.5260 | 3.0702 | 4.8241 | 4.3640 | 4.6661 | H8 | 2.0711 | 1.0949 | 2.6652 | 2.1526 | 4.0641 | 2.9161 | 1.7587 | 3.0385 | 2.4212 | 2.4945 | 3.0685 | 2.4993 | 4.7462 | 4.6377 | 4.2469 | H9 | 2.1440 | 2.7208 | 1.1043 | 4.1377 | 2.1626 | 2.4534 | 2.5355 | 3.0385 | 1.7587 | 4.8241 | 4.3640 | 4.6661 | 2.4896 | 2.5260 | 3.0702 | H10 | 2.0711 | 2.6652 | 1.0949 | 4.0641 | 2.1526 | 2.9161 | 3.0385 | 2.4212 | 1.7587 | 4.7462 | 4.6377 | 4.2469 | 2.4945 | 3.0685 | 2.4993 | H11 | 3.4049 | 2.1680 | 4.5958 | 1.0915 | 5.8513 | 3.6468 | 2.4896 | 2.4945 | 4.8241 | 4.7462 | 1.7636 | 1.7743 | 6.7336 | 6.0614 | 5.9946 | H12 | 2.7474 | 2.1698 | 4.1095 | 1.0934 | 5.0702 | 2.5007 | 2.5260 | 3.0685 | 4.3640 | 4.6377 | 1.7636 | 1.7670 | 6.0614 | 4.9944 | 5.2384 | H13 | 2.6919 | 2.1592 | 4.0665 | 1.0905 | 5.0086 | 2.9649 | 3.0702 | 2.4993 | 4.6661 | 4.2469 | 1.7743 | 1.7670 | 5.9946 | 5.2384 | 4.8693 | H14 | 3.4049 | 4.5958 | 2.1680 | 5.8513 | 1.0915 | 3.6468 | 4.8241 | 4.7462 | 2.4896 | 2.4945 | 6.7336 | 6.0614 | 5.9946 | 1.7636 | 1.7743 | H15 | 2.7474 | 4.1095 | 2.1698 | 5.0702 | 1.0934 | 2.5007 | 4.3640 | 4.6377 | 2.5260 | 3.0685 | 6.0614 | 4.9944 | 5.2384 | 1.7636 | 1.7670 | H16 | 2.6919 | 4.0665 | 2.1592 | 5.0086 | 1.0905 | 2.9649 | 4.6661 | 4.2469 | 3.0702 | 2.4993 | 5.9946 | 5.2384 | 4.8693 | 1.7743 | 1.7670 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C4 | 110.841 | N1 | C2 | H7 | 112.789 | |
N1 | C2 | H8 | 107.520 | N1 | C3 | C5 | 110.841 | |
N1 | C3 | H9 | 112.789 | N1 | C3 | H10 | 107.520 | |
C2 | N1 | C3 | 113.371 | C2 | N1 | H6 | 108.702 | |
C2 | C4 | H11 | 110.961 | C2 | C4 | H12 | 110.994 | |
C2 | C4 | H13 | 110.321 | C3 | N1 | H6 | 108.702 | |
C3 | C5 | H14 | 110.961 | C3 | C5 | H15 | 110.994 | |
C3 | C5 | H16 | 110.321 | C4 | C2 | H7 | 109.775 | |
C4 | C2 | H8 | 109.543 | C5 | C3 | H8 | 150.906 | |
C5 | C3 | H10 | 109.543 | H7 | C2 | H8 | 106.207 | |
H9 | C3 | H10 | 106.207 | H11 | C4 | H12 | 107.644 | |
H11 | C4 | H13 | 108.805 | H12 | C4 | H13 | 108.012 | |
H14 | C5 | H15 | 107.644 | H14 | C5 | H16 | 108.805 | |
H15 | C5 | H16 | 108.012 |
Number | Element | Mulliken | CHELPG | AIM | ESP |
---|---|---|---|---|---|
1 | N | -0.520 | |||
2 | C | -0.027 | |||
3 | C | -0.027 | |||
4 | C | -0.331 | |||
5 | C | -0.331 | |||
6 | H | 0.233 | |||
7 | H | 0.073 | |||
8 | H | 0.103 | |||
9 | H | 0.073 | |||
10 | H | 0.103 | |||
11 | H | 0.104 | |||
12 | H | 0.100 | |||
13 | H | 0.122 | |||
14 | H | 0.104 | |||
15 | H | 0.100 | |||
16 | H | 0.122 |
x | y | z | Total | |
---|---|---|---|---|
-0.809 | 0.392 | 0.000 | 0.899 | |
CHELPG | ||||
AIM | ||||
ESP |
|
|
|
x | y | z | |
---|---|---|---|
x | 6.795 | 0.130 | 0.000 |
y | 0.130 | 7.129 | 0.000 |
z | 0.000 | 0.000 | 9.089 |
<r2> | 187.194 |
---|---|
(<r2>)1/2 | 13.682 |