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 | -263.488135 |
Energy at 298.15K | -263.493932 |
HF Energy | -262.647160 |
Nuclear repulsion energy | 207.714129 |
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 | 3275 | 3074 | 3.80 | |||
2 | A1 | 3255 | 3055 | 1.78 | |||
3 | A1 | 1677 | 1574 | 7.34 | |||
4 | A1 | 1526 | 1432 | 2.23 | |||
5 | A1 | 1212 | 1137 | 0.03 | |||
6 | A1 | 1193 | 1119 | 0.65 | |||
7 | A1 | 1122 | 1053 | 9.30 | |||
8 | A1 | 1013 | 951 | 10.39 | |||
9 | A1 | 692 | 649 | 3.03 | |||
10 | A2 | 954 | 896 | 0.00 | |||
11 | A2 | 946 | 888 | 0.00 | |||
12 | A2 | 710 | 666 | 0.00 | |||
13 | A2 | 369 | 346 | 0.00 | |||
14 | B1 | 958 | 899 | 0.02 | |||
15 | B1 | 770 | 723 | 42.38 | |||
16 | B1 | 389 | 365 | 9.20 | |||
17 | B2 | 3265 | 3064 | 20.25 | |||
18 | B2 | 3249 | 3049 | 2.65 | |||
19 | B2 | 1676 | 1573 | 2.84 | |||
20 | B2 | 1484 | 1393 | 23.03 | |||
21 | B2 | 1354 | 1271 | 2.22 | |||
22 | B2 | 1116 | 1048 | 1.44 | |||
23 | B2 | 1077 | 1011 | 1.74 | |||
24 | B2 | 640 | 600 | 0.00 |
A | B | C |
---|---|---|
0.20871 | 0.19869 | 0.10179 |
Point Group is C2v
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.000 | 0.690 | 1.182 |
C2 | 0.000 | -0.690 | 1.182 |
C3 | 0.000 | -1.321 | -0.069 |
C4 | 0.000 | 1.321 | -0.069 |
H5 | 0.000 | 1.272 | 2.098 |
H6 | 0.000 | -1.272 | 2.098 |
H7 | 0.000 | -2.403 | -0.154 |
H8 | 0.000 | 2.403 | -0.154 |
N9 | 0.000 | 0.670 | -1.232 |
N10 | 0.000 | -0.670 | -1.232 |
C1 | C2 | C3 | C4 | H5 | H6 | H7 | H8 | N9 | N10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3791 | 2.3678 | 1.4011 | 1.0851 | 2.1645 | 3.3688 | 2.1726 | 2.4135 | 2.7702 | C2 | 1.3791 | 1.4011 | 2.3678 | 2.1645 | 1.0851 | 2.1726 | 3.3688 | 2.7702 | 2.4135 | C3 | 2.3678 | 1.4011 | 2.6418 | 3.3787 | 2.1671 | 1.0857 | 3.7251 | 2.3058 | 1.3323 | C4 | 1.4011 | 2.3678 | 2.6418 | 2.1671 | 3.3787 | 3.7251 | 1.0857 | 1.3323 | 2.3058 | H5 | 1.0851 | 2.1645 | 3.3787 | 2.1671 | 2.5434 | 4.3096 | 2.5195 | 3.3831 | 3.8542 | H6 | 2.1645 | 1.0851 | 2.1671 | 3.3787 | 2.5434 | 2.5195 | 4.3096 | 3.8542 | 3.3831 | H7 | 3.3688 | 2.1726 | 1.0857 | 3.7251 | 4.3096 | 2.5195 | 4.8066 | 3.2572 | 2.0409 | H8 | 2.1726 | 3.3688 | 3.7251 | 1.0857 | 2.5195 | 4.3096 | 4.8066 | 2.0409 | 3.2572 | N9 | 2.4135 | 2.7702 | 2.3058 | 1.3323 | 3.3831 | 3.8542 | 3.2572 | 2.0409 | 1.3407 | N10 | 2.7702 | 2.4135 | 1.3323 | 2.3058 | 3.8542 | 3.3831 | 2.0409 | 3.2572 | 1.3407 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | C3 | 116.783 | C1 | C2 | H6 | 122.444 | |
C1 | C4 | H8 | 121.249 | C1 | C4 | N9 | 123.988 | |
C2 | C1 | C4 | 116.783 | C2 | C1 | H5 | 122.444 | |
C2 | C3 | H7 | 121.249 | C2 | C3 | N10 | 123.988 | |
C3 | C2 | H6 | 120.774 | C3 | N10 | N9 | 119.229 | |
C4 | C1 | H5 | 120.774 | C4 | N9 | N10 | 119.229 | |
H7 | C3 | N10 | 114.763 | H8 | C4 | N9 | 114.763 |