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 | -263.108537 |
Energy at 298.15K | -263.114111 |
HF Energy | -262.540396 |
Nuclear repulsion energy | 201.522964 |
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 | 3233 | 3121 | 9.24 | |||
2 | A1 | 3207 | 3096 | 3.50 | |||
3 | A1 | 1552 | 1498 | 5.22 | |||
4 | A1 | 1414 | 1365 | 7.62 | |||
5 | A1 | 1189 | 1148 | 0.30 | |||
6 | A1 | 1138 | 1099 | 0.89 | |||
7 | A1 | 1023 | 987 | 4.45 | |||
8 | A1 | 851 | 822 | 3.70 | |||
9 | A1 | 658 | 635 | 0.98 | |||
10 | A2 | 901 | 869 | 0.00 | |||
11 | A2 | 847 | 818 | 0.00 | |||
12 | A2 | 732 | 707 | 0.00 | |||
13 | A2 | 354 | 341 | 0.00 | |||
14 | B1 | 884 | 853 | 0.03 | |||
15 | B1 | 729 | 704 | 66.68 | |||
16 | B1 | 360 | 348 | 10.31 | |||
17 | B2 | 3220 | 3108 | 27.65 | |||
18 | B2 | 3192 | 3081 | 0.03 | |||
19 | B2 | 1529 | 1476 | 6.39 | |||
20 | B2 | 1410 | 1361 | 15.42 | |||
21 | B2 | 1259 | 1215 | 2.04 | |||
22 | B2 | 1073 | 1036 | 0.74 | |||
23 | B2 | 1020 | 985 | 0.85 | |||
24 | B2 | 614 | 593 | 0.18 |
A | B | C |
---|---|---|
0.19515 | 0.18791 | 0.09573 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.708 | 1.210 |
C2 | 0.000 | -0.708 | 1.210 |
C3 | 0.000 | -1.368 | -0.057 |
C4 | 0.000 | 1.368 | -0.057 |
H5 | 0.000 | 1.285 | 2.137 |
H6 | 0.000 | -1.285 | 2.137 |
H7 | 0.000 | -2.456 | -0.142 |
H8 | 0.000 | 2.456 | -0.142 |
N9 | 0.000 | 0.707 | -1.274 |
N10 | 0.000 | -0.707 | -1.274 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4153 | 2.4316 | 1.4288 | 1.0920 | 2.1980 | 3.4409 | 2.2107 | 2.4839 | 2.8583 | C2 | 1.4153 | 1.4288 | 2.4316 | 2.1980 | 1.0920 | 2.2107 | 3.4409 | 2.8583 | 2.4839 | C3 | 2.4316 | 1.4288 | 2.7352 | 3.4427 | 2.1955 | 1.0920 | 3.8248 | 2.4048 | 1.3846 | C4 | 1.4288 | 2.4316 | 2.7352 | 2.1955 | 3.4427 | 3.8248 | 1.0920 | 1.3846 | 2.4048 | H5 | 1.0920 | 2.1980 | 3.4427 | 2.1955 | 2.5709 | 4.3813 | 2.5624 | 3.4593 | 3.9498 | H6 | 2.1980 | 1.0920 | 2.1955 | 3.4427 | 2.5709 | 2.5624 | 4.3813 | 3.9498 | 3.4593 | H7 | 3.4409 | 2.2107 | 1.0920 | 3.8248 | 4.3813 | 2.5624 | 4.9126 | 3.3592 | 2.0835 | H8 | 2.2107 | 3.4409 | 3.8248 | 1.0920 | 2.5624 | 4.3813 | 4.9126 | 2.0835 | 3.3592 | N9 | 2.4839 | 2.8583 | 2.4048 | 1.3846 | 3.4593 | 3.9498 | 3.3592 | 2.0835 | 1.4133 | N10 | 2.8583 | 2.4839 | 1.3846 | 2.4048 | 3.9498 | 3.4593 | 2.0835 | 3.3592 | 1.4133 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 117.510 | C1 | C2 | H6 | 121.946 | |
C1 | C4 | H8 | 121.992 | C1 | C4 | N9 | 123.977 | |
C2 | C1 | C4 | 117.510 | C2 | C1 | H5 | 121.946 | |
C2 | C3 | H7 | 121.992 | C2 | C3 | N10 | 123.977 | |
C3 | C2 | H6 | 120.544 | C3 | N10 | N9 | 118.513 | |
C4 | C1 | H5 | 120.544 | C4 | N9 | N10 | 118.513 | |
H7 | C3 | N10 | 114.032 | H8 | C4 | N9 | 114.032 |
Electronic state