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 | C2V | 1A1 |
hartrees | |
---|---|
Energy at 0K | -321.239962 |
Energy at 298.15K | -321.245260 |
Nuclear repulsion energy | 299.907794 |
Mode Number | Symmetry | Frequency (cm-1) |
Scaled Frequency (cm-1) |
IR Intensities (km mol-1) |
Raman Act (Å4/u) |
Dep P | Dep U |
---|---|---|---|---|---|---|---|
1 | A1 | 3304 | 3110 | 5.35 | |||
2 | A1 | 3284 | 3091 | 6.38 | |||
3 | A1 | 3269 | 3077 | 0.08 | |||
4 | A1 | 2448 | 2305 | 8.70 | |||
5 | A1 | 1704 | 1604 | 0.04 | |||
6 | A1 | 1604 | 1510 | 17.32 | |||
7 | A1 | 1289 | 1213 | 0.60 | |||
8 | A1 | 1266 | 1191 | 0.14 | |||
9 | A1 | 1099 | 1034 | 2.68 | |||
10 | A1 | 1067 | 1004 | 0.11 | |||
11 | A1 | 808 | 760 | 2.48 | |||
12 | A1 | 493 | 464 | 0.12 | |||
13 | A2 | 1031 | 970 | 0.00 | |||
14 | A2 | 908 | 854 | 0.00 | |||
15 | A2 | 432 | 407 | 0.00 | |||
16 | B1 | 1040 | 979 | 0.08 | |||
17 | B1 | 983 | 925 | 3.07 | |||
18 | B1 | 824 | 776 | 48.82 | |||
19 | B1 | 737 | 694 | 47.26 | |||
20 | B1 | 637 | 600 | 21.87 | |||
21 | B1 | 422 | 398 | 0.02 | |||
22 | B1 | 159 | 149 | 1.00 | |||
23 | B2 | 3293 | 3100 | 10.57 | |||
24 | B2 | 3277 | 3084 | 0.58 | |||
25 | B2 | 1672 | 1574 | 2.37 | |||
26 | B2 | 1556 | 1464 | 9.47 | |||
27 | B2 | 1445 | 1360 | 0.34 | |||
28 | B2 | 1309 | 1232 | 1.04 | |||
29 | B2 | 1222 | 1150 | 3.83 | |||
30 | B2 | 1153 | 1085 | 2.32 | |||
31 | B2 | 687 | 647 | 0.12 | |||
32 | B2 | 626 | 590 | 0.02 | |||
33 | B2 | 192 | 181 | 3.72 |
A | B | C |
---|---|---|
0.18975 | 0.05159 | 0.04056 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
N1 | 0.000 | 0.000 | 3.201 |
C2 | 0.000 | 0.000 | 2.044 |
C3 | 0.000 | 0.000 | 0.607 |
C4 | 0.000 | 1.213 | -0.090 |
C5 | 0.000 | -1.213 | -0.090 |
C6 | 0.000 | 1.208 | -1.482 |
C7 | 0.000 | -1.208 | -1.482 |
C8 | 0.000 | 0.000 | -2.178 |
H9 | 0.000 | 2.144 | 0.456 |
H10 | 0.000 | -2.144 | 0.456 |
H11 | 0.000 | 2.144 | -2.020 |
H12 | 0.000 | -2.144 | -2.020 |
H13 | 0.000 | 0.000 | -3.258 |
N1 | C2 | C3 | C4 | C5 | C6 | C7 | C8 | H9 | H10 | H11 | H12 | H13 | |
---|---|---|---|---|---|---|---|---|---|---|---|---|---|
N1 | 1.1568 | 2.5936 | 3.5074 | 3.5074 | 4.8358 | 4.8358 | 5.3790 | 3.4832 | 3.4832 | 5.6438 | 5.6438 | 6.4589 | C2 | 1.1568 | 1.4368 | 2.4547 | 2.4547 | 3.7269 | 3.7269 | 4.2222 | 2.6684 | 2.6684 | 4.5948 | 4.5948 | 5.3021 | C3 | 2.5936 | 1.4368 | 1.3988 | 1.3988 | 2.4129 | 2.4129 | 2.7853 | 2.1496 | 2.1496 | 3.3909 | 3.3909 | 3.8653 | C4 | 3.5074 | 2.4547 | 1.3988 | 2.4251 | 1.3914 | 2.7919 | 2.4144 | 1.0800 | 3.4010 | 2.1426 | 3.8716 | 3.3920 | C5 | 3.5074 | 2.4547 | 1.3988 | 2.4251 | 2.7919 | 1.3914 | 2.4144 | 3.4010 | 1.0800 | 3.8716 | 2.1426 | 3.3920 | C6 | 4.8358 | 3.7269 | 2.4129 | 1.3914 | 2.7919 | 2.4159 | 1.3944 | 2.1519 | 3.8719 | 1.0797 | 3.3948 | 2.1483 | C7 | 4.8358 | 3.7269 | 2.4129 | 2.7919 | 1.3914 | 2.4159 | 1.3944 | 3.8719 | 2.1519 | 3.3948 | 1.0797 | 2.1483 | C8 | 5.3790 | 4.2222 | 2.7853 | 2.4144 | 2.4144 | 1.3944 | 1.3944 | 3.3965 | 3.3965 | 2.1497 | 2.1497 | 1.0800 | H9 | 3.4832 | 2.6684 | 2.1496 | 1.0800 | 3.4010 | 2.1519 | 3.8719 | 3.3965 | 4.2886 | 2.4758 | 4.9516 | 4.2886 | H10 | 3.4832 | 2.6684 | 2.1496 | 3.4010 | 1.0800 | 3.8719 | 2.1519 | 3.3965 | 4.2886 | 4.9516 | 2.4758 | 4.2886 | H11 | 5.6438 | 4.5948 | 3.3909 | 2.1426 | 3.8716 | 1.0797 | 3.3948 | 2.1497 | 2.4758 | 4.9516 | 4.2878 | 2.4758 | H12 | 5.6438 | 4.5948 | 3.3909 | 3.8716 | 2.1426 | 3.3948 | 1.0797 | 2.1497 | 4.9516 | 2.4758 | 4.2878 | 2.4758 | H13 | 6.4589 | 5.3021 | 3.8653 | 3.3920 | 3.3920 | 2.1483 | 2.1483 | 1.0800 | 4.2886 | 4.2886 | 2.4758 | 2.4758 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
N1 | C2 | C3 | 180.000 | C2 | C3 | C4 | 119.907 | |
C2 | C3 | C5 | 119.907 | C3 | C4 | C6 | 119.717 | |
C3 | C4 | H9 | 119.717 | C3 | C5 | C7 | 119.717 | |
C3 | C5 | H10 | 119.717 | C4 | C3 | C5 | 120.187 | |
C4 | C6 | C8 | 120.157 | C4 | C6 | H11 | 119.714 | |
C5 | C7 | C8 | 120.157 | C5 | C7 | H12 | 119.714 | |
C6 | C4 | H9 | 120.566 | C6 | C8 | C7 | 120.065 | |
C6 | C8 | H13 | 119.968 | C7 | C5 | H10 | 120.566 | |
C7 | C8 | H13 | 119.968 | C8 | C6 | H11 | 120.129 | |
C8 | C7 | H12 | 120.129 |