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 | C2 | 1A |
hartrees | |
---|---|
Energy at 0K | -188.679042 |
Energy at 298.15K | |
HF Energy | -188.080100 |
Nuclear repulsion energy | 117.366977 |
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 | 3633 | 3423 | 1.59 | |||
2 | A | 3524 | 3320 | 1.93 | |||
3 | A | 3212 | 3027 | 0.16 | |||
4 | A | 1788 | 1684 | 0.09 | |||
5 | A | 1700 | 1602 | 30.71 | |||
6 | A | 1370 | 1291 | 0.81 | |||
7 | A | 1318 | 1242 | 0.01 | |||
8 | A | 1071 | 1009 | 3.19 | |||
9 | A | 949 | 894 | 71.89 | |||
10 | A | 879 | 828 | 144.68 | |||
11 | A | 562 | 530 | 0.90 | |||
12 | A | 327 | 308 | 0.01 | |||
13 | A | 258 | 243 | 21.33 | |||
14 | B | 3633 | 3423 | 3.44 | |||
15 | B | 3523 | 3319 | 1.06 | |||
16 | B | 3213 | 3027 | 43.12 | |||
17 | B | 1710 | 1611 | 53.26 | |||
18 | B | 1431 | 1348 | 6.62 | |||
19 | B | 1219 | 1149 | 61.33 | |||
20 | B | 1161 | 1094 | 0.38 | |||
21 | B | 836 | 787 | 418.20 | |||
22 | B | 770 | 725 | 56.04 | |||
23 | B | 348 | 328 | 44.39 | |||
24 | B | 255 | 240 | 100.74 |
A | B | C |
---|---|---|
1.42074 | 0.13243 | 0.12313 |
Point Group is C2
Cartesians (Å)Atom | x (Å) | y (Å) | z (Å) |
---|---|---|---|
C1 | 0.315 | 0.592 | 0.037 |
C2 | -0.315 | -0.592 | 0.037 |
N3 | -0.315 | 1.852 | -0.113 |
N4 | 0.315 | -1.852 | -0.113 |
H5 | 1.404 | 0.638 | 0.035 |
H6 | -1.404 | -0.638 | 0.035 |
H7 | -1.328 | 1.765 | -0.071 |
H8 | 1.328 | -1.765 | -0.071 |
H9 | -0.022 | 2.509 | 0.606 |
H10 | 0.022 | -2.509 | 0.606 |
C1 | C2 | N3 | N4 | H5 | H6 | H7 | H8 | H9 | H10 | |
---|---|---|---|---|---|---|---|---|---|---|
C1 | 1.3416 | 1.4167 | 2.4482 | 1.0890 | 2.1135 | 2.0225 | 2.5679 | 2.0277 | 3.1662 | C2 | 1.3416 | 2.4482 | 1.4167 | 2.1135 | 1.0890 | 2.5679 | 2.0225 | 3.1662 | 2.0277 | N3 | 1.4167 | 2.4482 | 3.7565 | 2.1097 | 2.7206 | 1.0175 | 3.9731 | 1.0173 | 4.4321 | N4 | 2.4482 | 1.4167 | 3.7565 | 2.7206 | 2.1097 | 3.9731 | 1.0175 | 4.4321 | 1.0173 | H5 | 1.0890 | 2.1135 | 2.1097 | 2.7206 | 3.0831 | 2.9574 | 2.4063 | 2.4205 | 3.4834 | H6 | 2.1135 | 1.0890 | 2.7206 | 2.1097 | 3.0831 | 2.4063 | 2.9574 | 3.4834 | 2.4205 | H7 | 2.0225 | 2.5679 | 1.0175 | 3.9731 | 2.9574 | 2.4063 | 4.4185 | 1.6485 | 4.5330 | H8 | 2.5679 | 2.0225 | 3.9731 | 1.0175 | 2.4063 | 2.9574 | 4.4185 | 4.5330 | 1.6485 | H9 | 2.0277 | 3.1662 | 1.0173 | 4.4321 | 2.4205 | 3.4834 | 1.6485 | 4.5330 | 5.0178 | H10 | 3.1662 | 2.0277 | 4.4321 | 1.0173 | 3.4834 | 2.4205 | 4.5330 | 1.6485 | 5.0178 |
atom1 | atom2 | atom3 | angle | atom1 | atom2 | atom3 | angle | |
---|---|---|---|---|---|---|---|---|
C1 | C2 | N4 | 125.116 | C1 | C2 | H6 | 120.447 | |
C1 | N3 | H7 | 111.316 | C1 | N3 | H9 | 111.783 | |
C2 | C1 | N3 | 125.116 | C2 | C1 | H5 | 120.447 | |
C2 | N4 | H8 | 111.316 | C2 | N4 | H10 | 111.783 | |
N3 | C1 | H5 | 114.054 | N4 | C2 | H6 | 114.054 | |
H7 | N3 | H9 | 108.217 | H8 | N4 | H10 | 108.217 |