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 | -263.095494 |
Energy at 298.15K | -263.101149 |
Nuclear repulsion energy | 203.443259 |
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 | 3238 | 3098 | 1.64 | |||
2 | A1 | 3217 | 3079 | 7.33 | |||
3 | A1 | 1580 | 1512 | 7.13 | |||
4 | A1 | 1451 | 1389 | 7.04 | |||
5 | A1 | 1222 | 1169 | 0.09 | |||
6 | A1 | 1164 | 1114 | 1.66 | |||
7 | A1 | 1050 | 1004 | 1.74 | |||
8 | A1 | 862 | 825 | 4.05 | |||
9 | A1 | 677 | 648 | 1.47 | |||
10 | A2 | 922 | 883 | 0.00 | |||
11 | A2 | 899 | 860 | 0.00 | |||
12 | A2 | 673 | 644 | 0.00 | |||
13 | A2 | 359 | 344 | 0.00 | |||
14 | B1 | 926 | 886 | 0.41 | |||
15 | B1 | 745 | 712 | 48.75 | |||
16 | B1 | 366 | 350 | 10.95 | |||
17 | B2 | 3231 | 3092 | 23.33 | |||
18 | B2 | 3203 | 3065 | 0.28 | |||
19 | B2 | 1565 | 1498 | 5.70 | |||
20 | B2 | 1441 | 1378 | 15.79 | |||
21 | B2 | 1297 | 1241 | 2.26 | |||
22 | B2 | 1092 | 1045 | 3.31 | |||
23 | B2 | 1042 | 997 | 0.34 | |||
24 | B2 | 634 | 607 | 0.02 |
A | B | C |
---|---|---|
0.19883 | 0.19176 | 0.09762 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.701 | 1.197 |
C2 | 0.000 | -0.701 | 1.197 |
C3 | 0.000 | -1.354 | -0.057 |
C4 | 0.000 | 1.354 | -0.057 |
H5 | 0.000 | 1.276 | 2.123 |
H6 | 0.000 | -1.276 | 2.123 |
H7 | 0.000 | -2.439 | -0.139 |
H8 | 0.000 | 2.439 | -0.139 |
N9 | 0.000 | 0.700 | -1.260 |
N10 | 0.000 | -0.700 | -1.260 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.4022 | 2.4079 | 1.4145 | 1.0893 | 2.1826 | 3.4125 | 2.1923 | 2.4578 | 2.8290 | C2 | 1.4022 | 1.4145 | 2.4079 | 2.1826 | 1.0893 | 2.1923 | 3.4125 | 2.8290 | 2.4578 | C3 | 2.4079 | 1.4145 | 2.7081 | 3.4160 | 2.1816 | 1.0878 | 3.7937 | 2.3803 | 1.3694 | C4 | 1.4145 | 2.4079 | 2.7081 | 2.1816 | 3.4160 | 3.7937 | 1.0878 | 1.3694 | 2.3803 | H5 | 1.0893 | 2.1826 | 3.4160 | 2.1816 | 2.5513 | 4.3490 | 2.5435 | 3.4319 | 3.9178 | H6 | 2.1826 | 1.0893 | 2.1816 | 3.4160 | 2.5513 | 2.5435 | 4.3490 | 3.9178 | 3.4319 | H7 | 3.4125 | 2.1923 | 1.0878 | 3.7937 | 4.3490 | 2.5435 | 4.8775 | 3.3329 | 2.0691 | H8 | 2.1923 | 3.4125 | 3.7937 | 1.0878 | 2.5435 | 4.3490 | 4.8775 | 2.0691 | 3.3329 | N9 | 2.4578 | 2.8290 | 2.3803 | 1.3694 | 3.4319 | 3.9178 | 3.3329 | 2.0691 | 1.3997 | N10 | 2.8290 | 2.4578 | 1.3694 | 2.3803 | 3.9178 | 3.4319 | 2.0691 | 3.3329 | 1.3997 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 117.492 | C1 | C2 | H6 | 121.834 | |
C1 | C4 | H8 | 121.805 | C1 | C4 | N9 | 123.970 | |
C2 | C1 | C4 | 117.492 | C2 | C1 | H5 | 121.834 | |
C2 | C3 | H7 | 121.805 | C2 | C3 | N10 | 123.970 | |
C3 | C2 | H6 | 120.673 | C3 | N10 | N9 | 118.537 | |
C4 | C1 | H5 | 120.673 | C4 | N9 | N10 | 118.537 | |
H7 | C3 | N10 | 114.224 | H8 | C4 | N9 | 114.224 |
Electronic state